------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 11/17/2008 at 16:15:20 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod28.out | INPCRD: 116_1XCK_apo_temp320_prod27.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod28.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod28.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 = 65400.000 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) = 65401.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644671.1459 EKtot = 487596.4870 EPtot = -2132267.6329 BOND = 20517.4275 ANGLE = 54153.2024 DIHED = 76334.0424 1-4 NB = 25242.8860 1-4 EEL = 340950.7106 VDWAALS = 230047.3300 EELEC = -2879513.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 65402.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644668.4264 EKtot = 487323.6388 EPtot = -2131992.0652 BOND = 20571.4414 ANGLE = 54047.4769 DIHED = 76198.0588 1-4 NB = 25305.3472 1-4 EEL = 341069.4863 VDWAALS = 230851.9938 EELEC = -2880035.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 65403.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644664.4839 EKtot = 487115.2200 EPtot = -2131779.7039 BOND = 20507.0968 ANGLE = 54396.1729 DIHED = 76344.5799 1-4 NB = 25280.0976 1-4 EEL = 340784.1478 VDWAALS = 231000.2211 EELEC = -2880092.0199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 65404.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644669.2501 EKtot = 488401.4187 EPtot = -2133070.6688 BOND = 20329.8453 ANGLE = 54383.0185 DIHED = 76326.7566 1-4 NB = 25256.3819 1-4 EEL = 341138.5101 VDWAALS = 230766.8342 EELEC = -2881272.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 65405.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644669.5525 EKtot = 487794.7627 EPtot = -2132464.3152 BOND = 20401.5002 ANGLE = 54314.4280 DIHED = 76372.9935 1-4 NB = 25212.7201 1-4 EEL = 340783.5542 VDWAALS = 230965.2986 EELEC = -2880514.8098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 65406.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644667.0766 EKtot = 487782.2494 EPtot = -2132449.3260 BOND = 20520.7964 ANGLE = 54206.7483 DIHED = 76298.1761 1-4 NB = 25199.9685 1-4 EEL = 340912.0141 VDWAALS = 230427.8717 EELEC = -2880014.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 65407.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644673.4310 EKtot = 488364.7847 EPtot = -2133038.2156 BOND = 20563.9253 ANGLE = 54604.5201 DIHED = 76255.2992 1-4 NB = 25258.5223 1-4 EEL = 341274.4044 VDWAALS = 230322.1800 EELEC = -2881317.0669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 65408.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644672.5775 EKtot = 488174.3779 EPtot = -2132846.9555 BOND = 20745.9474 ANGLE = 54177.1483 DIHED = 76276.3089 1-4 NB = 25250.5528 1-4 EEL = 340881.2886 VDWAALS = 229685.1024 EELEC = -2879863.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 65409.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644668.9263 EKtot = 487467.7096 EPtot = -2132136.6359 BOND = 20626.7258 ANGLE = 54236.2633 DIHED = 76367.6525 1-4 NB = 25257.3992 1-4 EEL = 340878.1819 VDWAALS = 232972.8657 EELEC = -2882475.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 65410.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644673.1066 EKtot = 487505.5746 EPtot = -2132178.6812 BOND = 20229.4525 ANGLE = 54369.8878 DIHED = 76444.0159 1-4 NB = 25254.8791 1-4 EEL = 341167.3303 VDWAALS = 231016.0906 EELEC = -2880660.3374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 65411.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644667.4798 EKtot = 487708.0491 EPtot = -2132375.5289 BOND = 20561.0245 ANGLE = 54373.2778 DIHED = 76253.6382 1-4 NB = 25189.1968 1-4 EEL = 341168.3959 VDWAALS = 230307.6779 EELEC = -2880228.7400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 65412.000 TEMP(K) = 318.21 PRESS = 0.0 Etot = -1644663.6274 EKtot = 486782.2294 EPtot = -2131445.8568 BOND = 20666.9728 ANGLE = 54159.8494 DIHED = 76412.4931 1-4 NB = 25202.8734 1-4 EEL = 341045.7654 VDWAALS = 230382.0091 EELEC = -2879315.8200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 65413.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644664.5904 EKtot = 486829.8484 EPtot = -2131494.4388 BOND = 20506.0030 ANGLE = 54338.3019 DIHED = 76319.6412 1-4 NB = 25253.7906 1-4 EEL = 340916.4975 VDWAALS = 229960.1210 EELEC = -2878788.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 65414.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644667.0662 EKtot = 486909.4780 EPtot = -2131576.5442 BOND = 20584.8384 ANGLE = 54365.2939 DIHED = 76475.5065 1-4 NB = 25256.4396 1-4 EEL = 341015.2774 VDWAALS = 230582.9422 EELEC = -2879856.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 65415.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644669.5214 EKtot = 487375.7684 EPtot = -2132045.2898 BOND = 20513.9551 ANGLE = 54359.6990 DIHED = 76296.8033 1-4 NB = 25203.8669 1-4 EEL = 341144.1012 VDWAALS = 230910.0943 EELEC = -2880473.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 65416.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644668.9394 EKtot = 487528.9826 EPtot = -2132197.9220 BOND = 20414.9351 ANGLE = 54231.9393 DIHED = 76366.9122 1-4 NB = 25322.1308 1-4 EEL = 341150.1876 VDWAALS = 231209.5979 EELEC = -2880893.6250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 65417.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644670.6154 EKtot = 487855.2557 EPtot = -2132525.8712 BOND = 20631.8970 ANGLE = 54107.3478 DIHED = 76198.2042 1-4 NB = 25172.3265 1-4 EEL = 341052.2506 VDWAALS = 230939.4031 EELEC = -2880627.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 65418.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644664.7665 EKtot = 487560.7760 EPtot = -2132225.5425 BOND = 20586.0475 ANGLE = 54604.7719 DIHED = 76209.2501 1-4 NB = 25176.4449 1-4 EEL = 341163.0058 VDWAALS = 230244.0819 EELEC = -2880209.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 65419.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644667.5623 EKtot = 488071.7867 EPtot = -2132739.3490 BOND = 20649.2634 ANGLE = 54112.2162 DIHED = 76310.9403 1-4 NB = 25219.1460 1-4 EEL = 341288.5008 VDWAALS = 229683.6309 EELEC = -2880003.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 65420.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644668.5048 EKtot = 487375.2203 EPtot = -2132043.7252 BOND = 20601.0172 ANGLE = 54411.1138 DIHED = 76197.0878 1-4 NB = 25133.0286 1-4 EEL = 340853.1254 VDWAALS = 231309.9904 EELEC = -2880549.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 65421.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644665.5430 EKtot = 487563.2268 EPtot = -2132228.7698 BOND = 20617.7235 ANGLE = 54341.3081 DIHED = 76291.1250 1-4 NB = 25255.6601 1-4 EEL = 341104.7721 VDWAALS = 230974.3725 EELEC = -2880813.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 65422.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644670.1985 EKtot = 487782.3311 EPtot = -2132452.5297 BOND = 20666.1020 ANGLE = 54189.8861 DIHED = 76315.3632 1-4 NB = 25284.2671 1-4 EEL = 341094.9728 VDWAALS = 231158.8691 EELEC = -2881161.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 65423.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644668.8744 EKtot = 487532.7961 EPtot = -2132201.6705 BOND = 20533.8745 ANGLE = 54415.8759 DIHED = 76231.7325 1-4 NB = 25187.9672 1-4 EEL = 340915.3382 VDWAALS = 230134.7547 EELEC = -2879621.2134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 65424.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644662.9540 EKtot = 487970.0456 EPtot = -2132632.9996 BOND = 20353.7818 ANGLE = 54399.9960 DIHED = 76318.7588 1-4 NB = 25260.4924 1-4 EEL = 341230.0270 VDWAALS = 230066.5696 EELEC = -2880262.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 65425.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644672.6162 EKtot = 487993.8547 EPtot = -2132666.4709 BOND = 20336.8020 ANGLE = 54194.1808 DIHED = 76296.5163 1-4 NB = 25215.0790 1-4 EEL = 341022.5837 VDWAALS = 230727.7402 EELEC = -2880459.3729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 65426.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644664.6898 EKtot = 487152.9087 EPtot = -2131817.5985 BOND = 20566.2930 ANGLE = 54382.0086 DIHED = 76479.6631 1-4 NB = 25280.2116 1-4 EEL = 340986.9335 VDWAALS = 230532.5439 EELEC = -2880045.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 65427.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644672.9762 EKtot = 487645.9189 EPtot = -2132318.8951 BOND = 20398.4317 ANGLE = 54555.6502 DIHED = 76271.6473 1-4 NB = 25345.9755 1-4 EEL = 341438.0474 VDWAALS = 231331.7871 EELEC = -2881660.4342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 65428.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644676.6480 EKtot = 488319.9333 EPtot = -2132996.5813 BOND = 20434.6625 ANGLE = 54457.5385 DIHED = 76253.7377 1-4 NB = 25216.8710 1-4 EEL = 340971.5418 VDWAALS = 230227.8673 EELEC = -2880558.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 65429.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644673.8516 EKtot = 487622.1545 EPtot = -2132296.0061 BOND = 20411.6377 ANGLE = 54150.1000 DIHED = 76275.9728 1-4 NB = 25372.0880 1-4 EEL = 341007.2659 VDWAALS = 229188.8522 EELEC = -2878701.9228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 65430.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644675.0414 EKtot = 487764.7077 EPtot = -2132439.7491 BOND = 20512.8430 ANGLE = 54539.4730 DIHED = 76230.2885 1-4 NB = 25406.2925 1-4 EEL = 341316.7626 VDWAALS = 231153.7184 EELEC = -2881599.1270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 65431.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644669.1117 EKtot = 487280.4276 EPtot = -2131949.5393 BOND = 20559.5247 ANGLE = 54278.6303 DIHED = 76213.1534 1-4 NB = 25297.9229 1-4 EEL = 340918.4774 VDWAALS = 230450.4493 EELEC = -2879667.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 65432.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644669.7404 EKtot = 487592.3338 EPtot = -2132262.0742 BOND = 20486.7224 ANGLE = 54205.9033 DIHED = 76362.0823 1-4 NB = 25244.6821 1-4 EEL = 341113.1869 VDWAALS = 230217.8289 EELEC = -2879892.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 65433.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644673.3763 EKtot = 487690.9125 EPtot = -2132364.2888 BOND = 20481.5746 ANGLE = 54278.6047 DIHED = 76200.5098 1-4 NB = 25286.2235 1-4 EEL = 341087.9442 VDWAALS = 230796.8306 EELEC = -2880495.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 65434.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644665.5156 EKtot = 487042.8676 EPtot = -2131708.3832 BOND = 20823.7878 ANGLE = 54364.9322 DIHED = 76378.9713 1-4 NB = 25118.6528 1-4 EEL = 340775.4518 VDWAALS = 230583.4594 EELEC = -2879753.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 65435.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644669.8866 EKtot = 487619.6976 EPtot = -2132289.5842 BOND = 20384.3742 ANGLE = 54359.3732 DIHED = 76201.1512 1-4 NB = 25287.0159 1-4 EEL = 340805.8125 VDWAALS = 230642.9465 EELEC = -2879970.2576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 65436.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644667.5447 EKtot = 487965.4289 EPtot = -2132632.9736 BOND = 20360.7897 ANGLE = 54284.1219 DIHED = 76175.5403 1-4 NB = 25192.3252 1-4 EEL = 341058.2786 VDWAALS = 230913.6893 EELEC = -2880617.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 65437.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644664.9163 EKtot = 487343.6554 EPtot = -2132008.5717 BOND = 20339.0515 ANGLE = 54198.0621 DIHED = 76273.9459 1-4 NB = 25291.0343 1-4 EEL = 341268.6541 VDWAALS = 231548.9018 EELEC = -2880928.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 65438.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644667.5798 EKtot = 487677.1487 EPtot = -2132344.7285 BOND = 20342.8011 ANGLE = 54201.7444 DIHED = 76246.2599 1-4 NB = 25384.7040 1-4 EEL = 341287.5543 VDWAALS = 231113.8123 EELEC = -2880921.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 65439.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644660.4893 EKtot = 487251.3410 EPtot = -2131911.8303 BOND = 20538.4696 ANGLE = 53979.3792 DIHED = 76242.7197 1-4 NB = 25268.0366 1-4 EEL = 341191.7642 VDWAALS = 230424.5411 EELEC = -2879556.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 65440.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644669.7052 EKtot = 487567.1016 EPtot = -2132236.8069 BOND = 20329.4950 ANGLE = 54096.7350 DIHED = 76267.5432 1-4 NB = 25235.7769 1-4 EEL = 340986.1644 VDWAALS = 229921.4232 EELEC = -2879073.9446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 65441.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644664.1202 EKtot = 487468.2457 EPtot = -2132132.3659 BOND = 20431.7217 ANGLE = 54197.9213 DIHED = 76213.7521 1-4 NB = 25202.3660 1-4 EEL = 340818.9532 VDWAALS = 230257.2643 EELEC = -2879254.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 65442.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644665.4486 EKtot = 487998.1494 EPtot = -2132663.5980 BOND = 20470.4950 ANGLE = 54027.6134 DIHED = 76123.7323 1-4 NB = 25192.2648 1-4 EEL = 340953.5499 VDWAALS = 230241.8553 EELEC = -2879673.1088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 65443.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644665.7879 EKtot = 487903.5708 EPtot = -2132569.3587 BOND = 20522.6880 ANGLE = 54190.4147 DIHED = 76294.4056 1-4 NB = 25194.3329 1-4 EEL = 340922.7658 VDWAALS = 229637.3914 EELEC = -2879331.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 65444.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644663.3188 EKtot = 487440.4547 EPtot = -2132103.7735 BOND = 20410.3073 ANGLE = 54269.6343 DIHED = 76331.4409 1-4 NB = 25301.2397 1-4 EEL = 341241.3706 VDWAALS = 230591.9451 EELEC = -2880249.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 65445.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644671.7786 EKtot = 488605.5193 EPtot = -2133277.2979 BOND = 20495.0230 ANGLE = 54259.1232 DIHED = 76262.6999 1-4 NB = 25247.0167 1-4 EEL = 340963.2126 VDWAALS = 230216.6371 EELEC = -2880721.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 65446.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644661.3648 EKtot = 487425.7015 EPtot = -2132087.0662 BOND = 20654.4367 ANGLE = 54310.8743 DIHED = 76287.1664 1-4 NB = 25222.4452 1-4 EEL = 341055.2408 VDWAALS = 230683.9748 EELEC = -2880301.2045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 65447.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644666.8598 EKtot = 487358.8478 EPtot = -2132025.7077 BOND = 20419.0957 ANGLE = 54155.4818 DIHED = 76287.9533 1-4 NB = 25298.2732 1-4 EEL = 341259.7811 VDWAALS = 230487.0889 EELEC = -2879933.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 65448.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644672.0263 EKtot = 487807.0131 EPtot = -2132479.0394 BOND = 20360.1378 ANGLE = 54325.0494 DIHED = 76359.8994 1-4 NB = 25312.4542 1-4 EEL = 341038.8927 VDWAALS = 230622.6052 EELEC = -2880498.0782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 65449.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644671.0829 EKtot = 487034.6124 EPtot = -2131705.6953 BOND = 20332.4285 ANGLE = 54235.6235 DIHED = 76132.4835 1-4 NB = 25318.1451 1-4 EEL = 341182.9489 VDWAALS = 230948.8465 EELEC = -2879856.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 65450.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644671.4382 EKtot = 488501.6430 EPtot = -2133173.0813 BOND = 20542.0149 ANGLE = 54092.2780 DIHED = 76416.6412 1-4 NB = 25214.1201 1-4 EEL = 341111.7509 VDWAALS = 230675.7871 EELEC = -2881225.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 65451.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644668.1528 EKtot = 487655.6522 EPtot = -2132323.8050 BOND = 20175.6438 ANGLE = 54409.4398 DIHED = 76188.3311 1-4 NB = 25374.2462 1-4 EEL = 341163.3033 VDWAALS = 231378.4089 EELEC = -2881013.1781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 65452.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644663.0906 EKtot = 487724.3471 EPtot = -2132387.4377 BOND = 20379.1412 ANGLE = 54413.8009 DIHED = 76331.7845 1-4 NB = 25261.1352 1-4 EEL = 341086.4491 VDWAALS = 232109.7272 EELEC = -2881969.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 65453.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644673.0991 EKtot = 487389.7555 EPtot = -2132062.8547 BOND = 20535.8654 ANGLE = 54040.8829 DIHED = 76276.5135 1-4 NB = 25335.3202 1-4 EEL = 341129.3402 VDWAALS = 230041.8402 EELEC = -2879422.6171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 65454.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644667.6141 EKtot = 487718.9976 EPtot = -2132386.6117 BOND = 20568.6493 ANGLE = 54341.1024 DIHED = 76131.7574 1-4 NB = 25180.5625 1-4 EEL = 340959.7486 VDWAALS = 231070.7711 EELEC = -2880639.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 65455.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644669.0969 EKtot = 488469.8070 EPtot = -2133138.9039 BOND = 20271.5311 ANGLE = 54375.0532 DIHED = 76326.1053 1-4 NB = 25269.4285 1-4 EEL = 341108.1544 VDWAALS = 230530.1835 EELEC = -2881019.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 65456.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644670.1544 EKtot = 487940.8316 EPtot = -2132610.9860 BOND = 20518.4284 ANGLE = 54021.2142 DIHED = 76103.5027 1-4 NB = 25284.8886 1-4 EEL = 341158.5581 VDWAALS = 229320.4615 EELEC = -2879018.0395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 65457.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644669.7902 EKtot = 487985.5123 EPtot = -2132655.3025 BOND = 20472.6410 ANGLE = 54443.8487 DIHED = 76184.4093 1-4 NB = 25278.9028 1-4 EEL = 341249.2081 VDWAALS = 230123.5314 EELEC = -2880407.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 65458.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644668.2627 EKtot = 488049.8056 EPtot = -2132718.0683 BOND = 20488.7610 ANGLE = 54152.1740 DIHED = 76099.5446 1-4 NB = 25187.4617 1-4 EEL = 341027.0523 VDWAALS = 229237.2989 EELEC = -2878910.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 65459.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644669.9083 EKtot = 487853.8436 EPtot = -2132523.7519 BOND = 20217.0295 ANGLE = 54419.0166 DIHED = 76382.1636 1-4 NB = 25269.3713 1-4 EEL = 341265.7666 VDWAALS = 230791.5377 EELEC = -2880868.6371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 65460.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644672.0681 EKtot = 487825.0253 EPtot = -2132497.0934 BOND = 20500.9442 ANGLE = 54275.5377 DIHED = 76296.3705 1-4 NB = 25269.3340 1-4 EEL = 340739.3577 VDWAALS = 230537.0033 EELEC = -2880115.6407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 65461.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644667.2124 EKtot = 487184.1896 EPtot = -2131851.4021 BOND = 20526.6141 ANGLE = 54580.6354 DIHED = 76422.1777 1-4 NB = 25216.8091 1-4 EEL = 341151.5289 VDWAALS = 230630.4311 EELEC = -2880379.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 65462.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644666.7413 EKtot = 487877.7314 EPtot = -2132544.4727 BOND = 20567.2000 ANGLE = 54410.6795 DIHED = 76332.5766 1-4 NB = 25152.0180 1-4 EEL = 341019.5300 VDWAALS = 231272.2004 EELEC = -2881298.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 65463.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644669.7250 EKtot = 488203.9166 EPtot = -2132873.6417 BOND = 20472.3264 ANGLE = 54428.7697 DIHED = 76324.1022 1-4 NB = 25133.5970 1-4 EEL = 340893.8376 VDWAALS = 230424.5033 EELEC = -2880550.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 65464.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644665.9523 EKtot = 486672.1323 EPtot = -2131338.0845 BOND = 20619.5797 ANGLE = 54372.7528 DIHED = 76212.8755 1-4 NB = 25242.5694 1-4 EEL = 340912.6160 VDWAALS = 231417.7516 EELEC = -2880116.2296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 65465.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644666.5303 EKtot = 487775.3583 EPtot = -2132441.8886 BOND = 20481.8464 ANGLE = 54651.0366 DIHED = 76332.5127 1-4 NB = 25222.9296 1-4 EEL = 340900.6843 VDWAALS = 232010.7218 EELEC = -2882041.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 65466.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644660.2398 EKtot = 487550.8946 EPtot = -2132211.1344 BOND = 20587.4196 ANGLE = 54651.8690 DIHED = 76308.9302 1-4 NB = 25132.4994 1-4 EEL = 341037.6100 VDWAALS = 230155.7051 EELEC = -2880085.1677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 65467.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644666.0900 EKtot = 488625.7449 EPtot = -2133291.8350 BOND = 20331.7255 ANGLE = 54512.9638 DIHED = 76106.3367 1-4 NB = 25367.2447 1-4 EEL = 341216.7900 VDWAALS = 231538.1567 EELEC = -2882365.0524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 65468.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644665.2399 EKtot = 488069.6424 EPtot = -2132734.8823 BOND = 20266.6968 ANGLE = 54503.9522 DIHED = 76281.6059 1-4 NB = 25316.6709 1-4 EEL = 341051.4557 VDWAALS = 231191.0051 EELEC = -2881346.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 65469.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644665.4509 EKtot = 488140.5424 EPtot = -2132805.9933 BOND = 20311.3387 ANGLE = 54506.0053 DIHED = 76273.0730 1-4 NB = 25261.6202 1-4 EEL = 341070.9843 VDWAALS = 231195.9339 EELEC = -2881424.9486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 65470.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644665.1462 EKtot = 487535.8578 EPtot = -2132201.0040 BOND = 20351.3952 ANGLE = 54276.9665 DIHED = 76232.9719 1-4 NB = 25329.4856 1-4 EEL = 341194.6878 VDWAALS = 230725.3090 EELEC = -2880311.8200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 65471.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644666.1305 EKtot = 487676.7102 EPtot = -2132342.8407 BOND = 20496.0722 ANGLE = 54327.9048 DIHED = 76382.1545 1-4 NB = 25171.3029 1-4 EEL = 341282.9267 VDWAALS = 231210.1229 EELEC = -2881213.3247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 65472.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644672.0115 EKtot = 488452.9289 EPtot = -2133124.9404 BOND = 20414.1072 ANGLE = 54352.9179 DIHED = 76245.3482 1-4 NB = 25254.8041 1-4 EEL = 341115.2795 VDWAALS = 232404.6747 EELEC = -2882912.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 65473.000 TEMP(K) = 319.67 PRESS = 0.0 Etot = -1644673.1341 EKtot = 489002.8919 EPtot = -2133676.0259 BOND = 20479.9199 ANGLE = 54016.1346 DIHED = 76026.9355 1-4 NB = 25284.6179 1-4 EEL = 341453.7056 VDWAALS = 230347.5966 EELEC = -2881284.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 65474.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644660.1387 EKtot = 487713.4831 EPtot = -2132373.6217 BOND = 20568.4411 ANGLE = 54499.1455 DIHED = 76035.2569 1-4 NB = 25344.6651 1-4 EEL = 340951.9662 VDWAALS = 229925.3657 EELEC = -2879698.4621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 65475.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644664.7897 EKtot = 487286.8341 EPtot = -2131951.6237 BOND = 20567.8153 ANGLE = 54527.4487 DIHED = 76455.0474 1-4 NB = 25274.2738 1-4 EEL = 341340.1285 VDWAALS = 231035.8692 EELEC = -2881152.2066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 65476.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644672.2019 EKtot = 488180.0668 EPtot = -2132852.2687 BOND = 20434.8726 ANGLE = 54234.4525 DIHED = 76148.3510 1-4 NB = 25399.4613 1-4 EEL = 341358.8367 VDWAALS = 230218.7359 EELEC = -2880646.9787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 65477.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644672.6706 EKtot = 487938.6277 EPtot = -2132611.2983 BOND = 20383.2543 ANGLE = 54371.6736 DIHED = 76264.7995 1-4 NB = 25361.8332 1-4 EEL = 341360.4991 VDWAALS = 229375.7625 EELEC = -2879729.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 65478.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644672.1230 EKtot = 487838.5498 EPtot = -2132510.6727 BOND = 20666.9631 ANGLE = 54508.6988 DIHED = 76261.9128 1-4 NB = 25144.0817 1-4 EEL = 341264.5135 VDWAALS = 230137.4614 EELEC = -2880494.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 65479.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644672.6760 EKtot = 487463.1022 EPtot = -2132135.7782 BOND = 20386.1811 ANGLE = 54269.3637 DIHED = 76449.6100 1-4 NB = 25330.0223 1-4 EEL = 341131.4458 VDWAALS = 229666.7138 EELEC = -2879369.1150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 65480.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644663.8973 EKtot = 487594.4606 EPtot = -2132258.3579 BOND = 20377.3391 ANGLE = 54341.1426 DIHED = 76201.7719 1-4 NB = 25344.8627 1-4 EEL = 341017.8188 VDWAALS = 230069.8775 EELEC = -2879611.1705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 65481.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644664.9357 EKtot = 487819.9458 EPtot = -2132484.8815 BOND = 20677.3361 ANGLE = 54282.3963 DIHED = 76075.7737 1-4 NB = 25229.9767 1-4 EEL = 341210.2781 VDWAALS = 230264.7260 EELEC = -2880225.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 65482.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644663.8343 EKtot = 487363.8119 EPtot = -2132027.6462 BOND = 20704.5337 ANGLE = 54519.9879 DIHED = 76409.5802 1-4 NB = 25207.3008 1-4 EEL = 340899.2470 VDWAALS = 232288.1213 EELEC = -2882056.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 65483.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644661.7754 EKtot = 487877.6466 EPtot = -2132539.4220 BOND = 20601.0355 ANGLE = 54360.7725 DIHED = 76231.5407 1-4 NB = 25219.0809 1-4 EEL = 341104.0434 VDWAALS = 231480.6421 EELEC = -2881536.5371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 65484.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644669.0335 EKtot = 487803.0882 EPtot = -2132472.1217 BOND = 20476.4696 ANGLE = 54146.4817 DIHED = 76535.3693 1-4 NB = 25377.9349 1-4 EEL = 341358.3506 VDWAALS = 230391.0252 EELEC = -2880757.7530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 65485.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644663.9800 EKtot = 487316.2462 EPtot = -2131980.2262 BOND = 20449.8275 ANGLE = 54489.4595 DIHED = 76446.3184 1-4 NB = 25279.2979 1-4 EEL = 341408.2360 VDWAALS = 230909.8501 EELEC = -2880963.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 65486.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644663.3071 EKtot = 487575.6241 EPtot = -2132238.9312 BOND = 20565.4838 ANGLE = 54405.9558 DIHED = 76313.3983 1-4 NB = 25276.5284 1-4 EEL = 341148.3322 VDWAALS = 231096.7764 EELEC = -2881045.4061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 65487.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644670.7612 EKtot = 488219.2892 EPtot = -2132890.0504 BOND = 20367.2586 ANGLE = 54272.0298 DIHED = 76275.7794 1-4 NB = 25308.0572 1-4 EEL = 341178.7014 VDWAALS = 230466.2304 EELEC = -2880758.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 65488.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644668.0597 EKtot = 487598.0534 EPtot = -2132266.1131 BOND = 20626.7904 ANGLE = 54094.5045 DIHED = 76213.7244 1-4 NB = 25279.2056 1-4 EEL = 341173.6686 VDWAALS = 230691.3156 EELEC = -2880345.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 65489.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644667.9740 EKtot = 487419.8529 EPtot = -2132087.8268 BOND = 20575.7203 ANGLE = 54630.2473 DIHED = 76219.6849 1-4 NB = 25202.0923 1-4 EEL = 341207.3964 VDWAALS = 230329.2847 EELEC = -2880252.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 65490.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644669.6947 EKtot = 487319.3453 EPtot = -2131989.0400 BOND = 20708.7365 ANGLE = 54817.6190 DIHED = 76162.8571 1-4 NB = 25221.6202 1-4 EEL = 341053.1358 VDWAALS = 230133.0862 EELEC = -2880086.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 65491.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644668.9330 EKtot = 487764.6776 EPtot = -2132433.6107 BOND = 20779.6669 ANGLE = 54185.3006 DIHED = 76313.7269 1-4 NB = 25335.4184 1-4 EEL = 341191.4190 VDWAALS = 229061.9678 EELEC = -2879301.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 65492.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644668.0152 EKtot = 487225.3480 EPtot = -2131893.3631 BOND = 20566.5282 ANGLE = 54318.0453 DIHED = 76305.7055 1-4 NB = 25196.2697 1-4 EEL = 340922.9625 VDWAALS = 230524.2119 EELEC = -2879727.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 65493.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644674.2758 EKtot = 486730.3995 EPtot = -2131404.6753 BOND = 20397.3475 ANGLE = 54353.8604 DIHED = 76241.0560 1-4 NB = 25334.5420 1-4 EEL = 340962.2366 VDWAALS = 229988.8222 EELEC = -2878682.5401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 65494.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644667.4092 EKtot = 487372.8575 EPtot = -2132040.2667 BOND = 20566.9689 ANGLE = 54379.9854 DIHED = 76426.0399 1-4 NB = 25201.4327 1-4 EEL = 341242.5252 VDWAALS = 231067.9094 EELEC = -2880925.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 65495.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644664.9575 EKtot = 487121.6594 EPtot = -2131786.6169 BOND = 20427.9431 ANGLE = 54563.8281 DIHED = 76430.6985 1-4 NB = 25262.1943 1-4 EEL = 340914.9271 VDWAALS = 230103.6769 EELEC = -2879489.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 65496.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644666.0200 EKtot = 487668.9742 EPtot = -2132334.9942 BOND = 20351.8548 ANGLE = 54272.5428 DIHED = 76472.9421 1-4 NB = 25168.2279 1-4 EEL = 340965.8654 VDWAALS = 231058.0314 EELEC = -2880624.4587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 65497.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644663.0516 EKtot = 487351.7705 EPtot = -2132014.8221 BOND = 20491.0992 ANGLE = 54349.9650 DIHED = 76266.4766 1-4 NB = 25271.3405 1-4 EEL = 341162.1691 VDWAALS = 230724.6481 EELEC = -2880280.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 65498.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644672.7367 EKtot = 488325.0406 EPtot = -2132997.7772 BOND = 20355.0741 ANGLE = 54228.4929 DIHED = 76367.4545 1-4 NB = 25269.2851 1-4 EEL = 341026.2381 VDWAALS = 230730.8237 EELEC = -2880975.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 65499.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644666.9127 EKtot = 487207.8318 EPtot = -2131874.7445 BOND = 20532.9090 ANGLE = 54271.4549 DIHED = 76204.5166 1-4 NB = 25260.8195 1-4 EEL = 341112.8033 VDWAALS = 230679.4567 EELEC = -2879936.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 65500.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644669.1423 EKtot = 487899.0757 EPtot = -2132568.2179 BOND = 20398.5147 ANGLE = 54236.3834 DIHED = 76214.1651 1-4 NB = 25136.0371 1-4 EEL = 340834.2728 VDWAALS = 230309.2580 EELEC = -2879696.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 65501.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644668.5065 EKtot = 488172.9883 EPtot = -2132841.4948 BOND = 20371.7796 ANGLE = 54286.4676 DIHED = 76209.4481 1-4 NB = 25332.5905 1-4 EEL = 341030.5544 VDWAALS = 230478.8990 EELEC = -2880551.2340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 65502.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644657.6426 EKtot = 487860.3612 EPtot = -2132518.0038 BOND = 20489.3904 ANGLE = 54608.4690 DIHED = 76216.9066 1-4 NB = 25312.0510 1-4 EEL = 341235.7750 VDWAALS = 231275.0056 EELEC = -2881655.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 65503.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644664.9306 EKtot = 487968.8085 EPtot = -2132633.7391 BOND = 20569.7853 ANGLE = 54163.7891 DIHED = 76417.5647 1-4 NB = 25256.1509 1-4 EEL = 341121.1409 VDWAALS = 230299.5564 EELEC = -2880461.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 65504.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644665.4855 EKtot = 488102.6144 EPtot = -2132768.0999 BOND = 20539.4667 ANGLE = 54207.9168 DIHED = 76452.7880 1-4 NB = 25256.9939 1-4 EEL = 341210.5289 VDWAALS = 230234.9622 EELEC = -2880670.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 65505.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644667.8854 EKtot = 487999.0911 EPtot = -2132666.9765 BOND = 20487.8085 ANGLE = 54251.4273 DIHED = 76178.1884 1-4 NB = 25378.6256 1-4 EEL = 341139.6905 VDWAALS = 230626.4245 EELEC = -2880729.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 65506.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644662.6982 EKtot = 487118.7885 EPtot = -2131781.4867 BOND = 20418.0186 ANGLE = 54297.5091 DIHED = 76347.8197 1-4 NB = 25178.9610 1-4 EEL = 341314.6809 VDWAALS = 230335.1627 EELEC = -2879673.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 65507.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644664.0835 EKtot = 487760.4795 EPtot = -2132424.5630 BOND = 20407.1504 ANGLE = 54550.5262 DIHED = 76048.7118 1-4 NB = 25210.0048 1-4 EEL = 341137.9627 VDWAALS = 229714.0699 EELEC = -2879492.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 65508.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644668.9304 EKtot = 487778.6578 EPtot = -2132447.5882 BOND = 20566.9126 ANGLE = 54249.1096 DIHED = 76180.1687 1-4 NB = 25266.1137 1-4 EEL = 340848.6059 VDWAALS = 231473.3598 EELEC = -2881031.8585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 65509.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644671.4875 EKtot = 487767.8871 EPtot = -2132439.3746 BOND = 20479.7468 ANGLE = 54418.9093 DIHED = 76256.3828 1-4 NB = 25250.6172 1-4 EEL = 340929.3376 VDWAALS = 230828.7933 EELEC = -2880603.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 65510.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644671.2180 EKtot = 487930.7107 EPtot = -2132601.9288 BOND = 20638.1928 ANGLE = 54442.7297 DIHED = 76300.5268 1-4 NB = 25265.7976 1-4 EEL = 340979.2157 VDWAALS = 229845.2449 EELEC = -2880073.6363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 65511.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644664.8089 EKtot = 487643.0434 EPtot = -2132307.8523 BOND = 20309.1412 ANGLE = 54517.6559 DIHED = 76185.8852 1-4 NB = 25259.1946 1-4 EEL = 340864.8225 VDWAALS = 230228.4133 EELEC = -2879672.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 65512.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644667.7517 EKtot = 487923.8673 EPtot = -2132591.6190 BOND = 20648.0797 ANGLE = 54326.7332 DIHED = 76377.5582 1-4 NB = 25055.4985 1-4 EEL = 340699.4628 VDWAALS = 229875.4473 EELEC = -2879574.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 65513.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644676.2628 EKtot = 488012.2086 EPtot = -2132688.4714 BOND = 20521.7693 ANGLE = 54085.2702 DIHED = 76395.6047 1-4 NB = 25247.2933 1-4 EEL = 340969.3708 VDWAALS = 229931.0142 EELEC = -2879838.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 65514.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644669.6494 EKtot = 487941.6278 EPtot = -2132611.2772 BOND = 20387.0869 ANGLE = 54493.6492 DIHED = 76387.0994 1-4 NB = 25244.1129 1-4 EEL = 341045.3456 VDWAALS = 230798.7950 EELEC = -2880967.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 65515.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644666.2836 EKtot = 487776.1508 EPtot = -2132442.4344 BOND = 20535.5030 ANGLE = 54269.2538 DIHED = 76213.1606 1-4 NB = 25194.2239 1-4 EEL = 341209.0037 VDWAALS = 229517.1550 EELEC = -2879380.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 65516.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644668.6023 EKtot = 487645.3590 EPtot = -2132313.9614 BOND = 20368.0415 ANGLE = 54341.3602 DIHED = 76299.5162 1-4 NB = 25161.9650 1-4 EEL = 341059.3511 VDWAALS = 231134.4813 EELEC = -2880678.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 65517.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644665.0386 EKtot = 487902.1169 EPtot = -2132567.1555 BOND = 20597.6432 ANGLE = 54301.4444 DIHED = 76260.0814 1-4 NB = 25149.3233 1-4 EEL = 341210.4103 VDWAALS = 229972.9805 EELEC = -2880059.0386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 65518.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644668.0549 EKtot = 487614.4873 EPtot = -2132282.5422 BOND = 20306.4220 ANGLE = 54317.1817 DIHED = 76145.1435 1-4 NB = 25295.9744 1-4 EEL = 341146.1517 VDWAALS = 231505.7408 EELEC = -2880999.1565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 65519.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644667.0335 EKtot = 487838.4448 EPtot = -2132505.4783 BOND = 20568.9569 ANGLE = 54191.6981 DIHED = 76276.4454 1-4 NB = 25280.1551 1-4 EEL = 341125.9669 VDWAALS = 230979.5593 EELEC = -2880928.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 65520.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644668.1491 EKtot = 487602.2823 EPtot = -2132270.4314 BOND = 20288.2262 ANGLE = 54245.2597 DIHED = 76420.6413 1-4 NB = 25272.7039 1-4 EEL = 340894.5842 VDWAALS = 231975.9167 EELEC = -2881367.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 65521.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644673.0977 EKtot = 488326.6875 EPtot = -2132999.7852 BOND = 20666.7031 ANGLE = 54082.3322 DIHED = 76333.2035 1-4 NB = 25211.5776 1-4 EEL = 341175.8113 VDWAALS = 231577.0454 EELEC = -2882046.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 65522.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644668.3375 EKtot = 486982.4058 EPtot = -2131650.7433 BOND = 20442.6771 ANGLE = 54289.7375 DIHED = 76391.8510 1-4 NB = 25200.2756 1-4 EEL = 341064.6639 VDWAALS = 230309.3769 EELEC = -2879349.3251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 65523.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644667.9584 EKtot = 487521.6164 EPtot = -2132189.5748 BOND = 20240.4026 ANGLE = 54453.7056 DIHED = 76301.4409 1-4 NB = 25187.3588 1-4 EEL = 341117.3124 VDWAALS = 229760.9725 EELEC = -2879250.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 65524.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644669.0516 EKtot = 487087.8006 EPtot = -2131756.8523 BOND = 20453.3367 ANGLE = 54143.9734 DIHED = 76367.6836 1-4 NB = 25262.6548 1-4 EEL = 341084.3312 VDWAALS = 230262.7577 EELEC = -2879331.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 65525.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644661.2154 EKtot = 487483.1409 EPtot = -2132144.3563 BOND = 20371.9321 ANGLE = 54104.2352 DIHED = 76382.9388 1-4 NB = 25367.8480 1-4 EEL = 341307.1937 VDWAALS = 231379.4087 EELEC = -2881057.9129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 65526.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644666.0948 EKtot = 487617.5385 EPtot = -2132283.6333 BOND = 20564.3833 ANGLE = 54042.3390 DIHED = 76363.7893 1-4 NB = 25333.5158 1-4 EEL = 341280.0843 VDWAALS = 230941.6709 EELEC = -2880809.4159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 65527.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644666.3345 EKtot = 487638.1894 EPtot = -2132304.5239 BOND = 20443.0340 ANGLE = 54405.7931 DIHED = 76328.3091 1-4 NB = 25264.4477 1-4 EEL = 341049.9260 VDWAALS = 231177.3361 EELEC = -2880973.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 65528.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644664.9984 EKtot = 488229.9279 EPtot = -2132894.9263 BOND = 20634.5664 ANGLE = 54159.5837 DIHED = 76272.5946 1-4 NB = 25302.6718 1-4 EEL = 341083.6675 VDWAALS = 230021.9048 EELEC = -2880369.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 65529.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644671.0361 EKtot = 487963.0357 EPtot = -2132634.0718 BOND = 20378.2077 ANGLE = 53776.7893 DIHED = 76282.9554 1-4 NB = 25393.3478 1-4 EEL = 341249.0077 VDWAALS = 230413.5432 EELEC = -2880127.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 65530.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644666.3422 EKtot = 487825.9286 EPtot = -2132492.2708 BOND = 20437.6722 ANGLE = 54187.5846 DIHED = 76391.7707 1-4 NB = 25145.0803 1-4 EEL = 340926.4738 VDWAALS = 230712.7644 EELEC = -2880293.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 65531.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644670.5273 EKtot = 487648.3870 EPtot = -2132318.9143 BOND = 20451.2357 ANGLE = 54331.0582 DIHED = 76302.2579 1-4 NB = 25209.7854 1-4 EEL = 340982.5794 VDWAALS = 231417.5001 EELEC = -2881013.3311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 65532.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644667.7442 EKtot = 488185.2904 EPtot = -2132853.0346 BOND = 20536.2088 ANGLE = 54212.4010 DIHED = 76223.4918 1-4 NB = 25290.5048 1-4 EEL = 341398.3582 VDWAALS = 230971.7371 EELEC = -2881485.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 65533.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644667.6979 EKtot = 488292.5972 EPtot = -2132960.2950 BOND = 20556.5641 ANGLE = 54181.7199 DIHED = 76299.1200 1-4 NB = 25233.7450 1-4 EEL = 341253.1464 VDWAALS = 231607.6261 EELEC = -2882092.2165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 65534.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644664.4284 EKtot = 487691.1865 EPtot = -2132355.6150 BOND = 20418.2031 ANGLE = 54312.2292 DIHED = 76229.5563 1-4 NB = 25279.8462 1-4 EEL = 341355.2723 VDWAALS = 229315.9739 EELEC = -2879266.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 65535.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644664.2534 EKtot = 487923.0639 EPtot = -2132587.3173 BOND = 20473.0619 ANGLE = 54604.4280 DIHED = 76355.8958 1-4 NB = 25241.7642 1-4 EEL = 341006.3457 VDWAALS = 232075.9738 EELEC = -2882344.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 65536.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644673.0084 EKtot = 487922.9835 EPtot = -2132595.9920 BOND = 20709.6371 ANGLE = 54018.5080 DIHED = 76274.4021 1-4 NB = 25245.3490 1-4 EEL = 341214.1607 VDWAALS = 231887.0878 EELEC = -2881945.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 65537.000 TEMP(K) = 317.97 PRESS = 0.0 Etot = -1644660.7124 EKtot = 486405.8325 EPtot = -2131066.5449 BOND = 20426.5508 ANGLE = 54304.0558 DIHED = 76445.6092 1-4 NB = 25254.3700 1-4 EEL = 341020.6855 VDWAALS = 230273.8520 EELEC = -2878791.6682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 65538.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644671.2816 EKtot = 488253.5646 EPtot = -2132924.8462 BOND = 20421.8608 ANGLE = 54163.5538 DIHED = 76236.8925 1-4 NB = 25322.6145 1-4 EEL = 341118.6072 VDWAALS = 230698.5338 EELEC = -2880886.9088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 65539.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644666.3166 EKtot = 487502.0735 EPtot = -2132168.3901 BOND = 20553.4411 ANGLE = 54367.8526 DIHED = 76427.0908 1-4 NB = 25259.6495 1-4 EEL = 341223.1154 VDWAALS = 230678.4399 EELEC = -2880677.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 65540.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644661.7504 EKtot = 487384.5878 EPtot = -2132046.3382 BOND = 20641.2489 ANGLE = 54190.5990 DIHED = 76144.6925 1-4 NB = 25359.4455 1-4 EEL = 341331.0343 VDWAALS = 228961.9674 EELEC = -2878675.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 65541.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644662.2333 EKtot = 487523.9913 EPtot = -2132186.2246 BOND = 20457.1089 ANGLE = 54194.7669 DIHED = 76218.7400 1-4 NB = 25287.5070 1-4 EEL = 341379.9342 VDWAALS = 231548.7082 EELEC = -2881272.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 65542.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644662.3024 EKtot = 487917.7502 EPtot = -2132580.0526 BOND = 20549.5112 ANGLE = 54332.2385 DIHED = 76335.3496 1-4 NB = 25150.8095 1-4 EEL = 341061.7214 VDWAALS = 231156.7132 EELEC = -2881166.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 65543.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644664.1550 EKtot = 487728.7456 EPtot = -2132392.9006 BOND = 20634.3708 ANGLE = 54259.6087 DIHED = 76177.7718 1-4 NB = 25249.8000 1-4 EEL = 341312.4854 VDWAALS = 230784.7805 EELEC = -2880811.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 65544.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644664.8230 EKtot = 488475.3275 EPtot = -2133140.1505 BOND = 20464.2743 ANGLE = 54244.7723 DIHED = 76254.5059 1-4 NB = 25160.1488 1-4 EEL = 341180.5306 VDWAALS = 231195.0750 EELEC = -2881639.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 65545.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644667.7513 EKtot = 487849.9668 EPtot = -2132517.7181 BOND = 20140.4995 ANGLE = 54458.4516 DIHED = 76249.1899 1-4 NB = 25308.6010 1-4 EEL = 341186.9059 VDWAALS = 230238.1005 EELEC = -2880099.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 65546.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644664.6443 EKtot = 487399.9213 EPtot = -2132064.5656 BOND = 20467.2078 ANGLE = 54489.5271 DIHED = 76305.1643 1-4 NB = 25253.8803 1-4 EEL = 341101.6540 VDWAALS = 231019.4203 EELEC = -2880701.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 65547.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644664.6738 EKtot = 487422.8566 EPtot = -2132087.5305 BOND = 20752.9093 ANGLE = 54186.1526 DIHED = 76281.1133 1-4 NB = 25308.7510 1-4 EEL = 341256.0976 VDWAALS = 230503.7913 EELEC = -2880376.3456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 65548.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644665.5965 EKtot = 487640.4948 EPtot = -2132306.0912 BOND = 20613.8792 ANGLE = 54315.3231 DIHED = 76408.0465 1-4 NB = 25181.3376 1-4 EEL = 341135.9746 VDWAALS = 229990.1791 EELEC = -2879950.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 65549.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644661.4651 EKtot = 487411.6879 EPtot = -2132073.1530 BOND = 20496.6072 ANGLE = 54267.1046 DIHED = 76399.8215 1-4 NB = 25181.9605 1-4 EEL = 341065.6276 VDWAALS = 230312.6649 EELEC = -2879796.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 65550.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644662.0655 EKtot = 486823.8768 EPtot = -2131485.9423 BOND = 20261.4924 ANGLE = 54253.6451 DIHED = 76211.4664 1-4 NB = 25311.2315 1-4 EEL = 341551.6858 VDWAALS = 230728.2575 EELEC = -2879803.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 65551.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644664.7984 EKtot = 487713.9897 EPtot = -2132378.7881 BOND = 20361.4101 ANGLE = 54347.9538 DIHED = 76116.2682 1-4 NB = 25261.3444 1-4 EEL = 341331.1939 VDWAALS = 230012.9323 EELEC = -2879809.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 65552.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644667.1476 EKtot = 487765.2411 EPtot = -2132432.3887 BOND = 20639.9561 ANGLE = 53934.4249 DIHED = 76326.1002 1-4 NB = 25306.2422 1-4 EEL = 341092.2211 VDWAALS = 229809.8740 EELEC = -2879541.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 65553.000 TEMP(K) = 317.90 PRESS = 0.0 Etot = -1644656.9485 EKtot = 486306.0032 EPtot = -2130962.9517 BOND = 20448.4904 ANGLE = 54397.6365 DIHED = 76359.4665 1-4 NB = 25251.2630 1-4 EEL = 341145.8978 VDWAALS = 229227.1663 EELEC = -2877792.8721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 65554.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644663.7540 EKtot = 487403.7983 EPtot = -2132067.5523 BOND = 20377.6715 ANGLE = 53987.4449 DIHED = 76349.0741 1-4 NB = 25285.5544 1-4 EEL = 341116.5751 VDWAALS = 229075.8168 EELEC = -2878259.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 65555.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644665.2624 EKtot = 487214.4578 EPtot = -2131879.7203 BOND = 20388.0258 ANGLE = 54194.7145 DIHED = 76171.8087 1-4 NB = 25406.0910 1-4 EEL = 341352.6959 VDWAALS = 231557.0182 EELEC = -2880950.0744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 65556.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644663.0972 EKtot = 487193.5838 EPtot = -2131856.6809 BOND = 20506.9100 ANGLE = 54495.4579 DIHED = 76262.1095 1-4 NB = 25271.3280 1-4 EEL = 341137.9627 VDWAALS = 231197.2137 EELEC = -2880727.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 65557.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644665.7572 EKtot = 487660.5981 EPtot = -2132326.3552 BOND = 20285.0496 ANGLE = 54017.5591 DIHED = 76151.6581 1-4 NB = 25317.8555 1-4 EEL = 341052.6973 VDWAALS = 231084.8085 EELEC = -2880235.9835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 65558.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644661.3794 EKtot = 487321.5014 EPtot = -2131982.8809 BOND = 20407.9555 ANGLE = 54488.3072 DIHED = 76479.9724 1-4 NB = 25027.4974 1-4 EEL = 340754.1349 VDWAALS = 230500.7805 EELEC = -2879641.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 65559.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644664.1690 EKtot = 487524.9999 EPtot = -2132189.1689 BOND = 20297.6032 ANGLE = 54243.7370 DIHED = 76203.1464 1-4 NB = 25319.5075 1-4 EEL = 341075.7526 VDWAALS = 230283.2046 EELEC = -2879612.1202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 65560.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644662.9716 EKtot = 487220.1224 EPtot = -2131883.0940 BOND = 20430.8853 ANGLE = 54159.5342 DIHED = 76294.1851 1-4 NB = 25287.7682 1-4 EEL = 341343.9659 VDWAALS = 231455.9268 EELEC = -2880855.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 65561.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644668.3937 EKtot = 487545.0198 EPtot = -2132213.4135 BOND = 20415.0462 ANGLE = 54087.1665 DIHED = 76236.2690 1-4 NB = 25262.2226 1-4 EEL = 341206.2858 VDWAALS = 229511.5924 EELEC = -2878931.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 65562.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644660.6322 EKtot = 487557.8503 EPtot = -2132218.4825 BOND = 20500.7275 ANGLE = 54565.1159 DIHED = 76338.0338 1-4 NB = 25233.3629 1-4 EEL = 341114.2991 VDWAALS = 230220.5689 EELEC = -2880190.5906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 65563.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644663.9922 EKtot = 488003.4817 EPtot = -2132667.4739 BOND = 20302.8637 ANGLE = 54480.4746 DIHED = 76216.0019 1-4 NB = 25311.6670 1-4 EEL = 341069.4807 VDWAALS = 229544.4966 EELEC = -2879592.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 65564.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644662.9120 EKtot = 487560.2700 EPtot = -2132223.1820 BOND = 20629.1313 ANGLE = 54330.5423 DIHED = 76348.8063 1-4 NB = 25332.6935 1-4 EEL = 341183.2761 VDWAALS = 231347.4744 EELEC = -2881395.1059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 65565.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644662.0534 EKtot = 487683.1020 EPtot = -2132345.1554 BOND = 20245.4694 ANGLE = 54641.2157 DIHED = 76379.0664 1-4 NB = 25186.4048 1-4 EEL = 341171.3580 VDWAALS = 229768.1808 EELEC = -2879736.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 65566.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644668.4221 EKtot = 488072.8913 EPtot = -2132741.3134 BOND = 20766.4739 ANGLE = 54164.7087 DIHED = 76228.9163 1-4 NB = 25198.4688 1-4 EEL = 341157.4175 VDWAALS = 231625.0853 EELEC = -2881882.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 65567.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644668.4207 EKtot = 488095.4561 EPtot = -2132763.8769 BOND = 20538.7224 ANGLE = 54230.9811 DIHED = 76239.9272 1-4 NB = 25292.0134 1-4 EEL = 341201.4548 VDWAALS = 230882.2521 EELEC = -2881149.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 65568.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644662.4852 EKtot = 487829.6615 EPtot = -2132492.1468 BOND = 20562.1615 ANGLE = 54449.9667 DIHED = 76201.7773 1-4 NB = 25254.9016 1-4 EEL = 341028.9221 VDWAALS = 230458.8066 EELEC = -2880448.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 65569.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644667.5572 EKtot = 487387.2175 EPtot = -2132054.7747 BOND = 20497.1443 ANGLE = 54490.3438 DIHED = 76347.6517 1-4 NB = 25223.5145 1-4 EEL = 341199.6503 VDWAALS = 230082.0582 EELEC = -2879895.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 65570.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644671.5216 EKtot = 488804.4082 EPtot = -2133475.9298 BOND = 20434.6120 ANGLE = 54210.9709 DIHED = 76353.2581 1-4 NB = 25291.6209 1-4 EEL = 341510.3645 VDWAALS = 228594.6456 EELEC = -2879871.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 65571.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644668.3677 EKtot = 487538.0337 EPtot = -2132206.4014 BOND = 20506.0862 ANGLE = 54538.4675 DIHED = 76248.6159 1-4 NB = 25282.7183 1-4 EEL = 341246.7833 VDWAALS = 230200.1437 EELEC = -2880229.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 65572.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644666.6809 EKtot = 487811.8766 EPtot = -2132478.5574 BOND = 20563.1337 ANGLE = 54511.8934 DIHED = 76060.7267 1-4 NB = 25300.0299 1-4 EEL = 341068.4803 VDWAALS = 230615.6654 EELEC = -2880598.4868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 65573.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644662.7539 EKtot = 487621.6892 EPtot = -2132284.4431 BOND = 20623.8030 ANGLE = 54304.6350 DIHED = 76269.0732 1-4 NB = 25273.5717 1-4 EEL = 341393.5941 VDWAALS = 228947.8181 EELEC = -2879096.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 65574.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644665.8435 EKtot = 487397.9116 EPtot = -2132063.7552 BOND = 20605.1022 ANGLE = 54158.4699 DIHED = 76197.6756 1-4 NB = 25184.9990 1-4 EEL = 340942.7806 VDWAALS = 229951.9836 EELEC = -2879104.7660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 65575.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644668.3159 EKtot = 487796.9954 EPtot = -2132465.3112 BOND = 20493.5946 ANGLE = 54476.7921 DIHED = 76300.8227 1-4 NB = 25261.5737 1-4 EEL = 341199.8980 VDWAALS = 230797.8849 EELEC = -2880995.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 65576.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644663.8435 EKtot = 488369.9134 EPtot = -2133033.7569 BOND = 20308.3575 ANGLE = 54333.1356 DIHED = 76447.1910 1-4 NB = 25306.9419 1-4 EEL = 341482.0793 VDWAALS = 230421.0365 EELEC = -2881332.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 65577.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644670.7709 EKtot = 488007.5531 EPtot = -2132678.3240 BOND = 20484.7273 ANGLE = 54067.6269 DIHED = 76319.0985 1-4 NB = 25273.6115 1-4 EEL = 341051.3684 VDWAALS = 231636.4974 EELEC = -2881511.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 65578.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644663.8667 EKtot = 487595.3409 EPtot = -2132259.2076 BOND = 20444.7787 ANGLE = 54299.7003 DIHED = 76256.7897 1-4 NB = 25198.2792 1-4 EEL = 341089.8547 VDWAALS = 231100.9492 EELEC = -2880649.5595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 65579.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644665.5257 EKtot = 488712.8654 EPtot = -2133378.3911 BOND = 20531.6383 ANGLE = 54147.8896 DIHED = 76412.1971 1-4 NB = 25185.0571 1-4 EEL = 340888.8234 VDWAALS = 230075.8987 EELEC = -2880619.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 65580.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644663.3128 EKtot = 487587.4526 EPtot = -2132250.7654 BOND = 20459.5940 ANGLE = 54317.6669 DIHED = 76329.5295 1-4 NB = 25323.9663 1-4 EEL = 341136.7074 VDWAALS = 231675.3326 EELEC = -2881493.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 65581.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644662.8048 EKtot = 487757.3918 EPtot = -2132420.1966 BOND = 20701.8769 ANGLE = 54102.5546 DIHED = 76440.3472 1-4 NB = 25286.6472 1-4 EEL = 340994.9819 VDWAALS = 230793.2249 EELEC = -2880739.8292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 65582.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644664.6872 EKtot = 487803.6707 EPtot = -2132468.3579 BOND = 20397.5636 ANGLE = 54110.0107 DIHED = 76361.6978 1-4 NB = 25203.4299 1-4 EEL = 341034.9047 VDWAALS = 230772.0937 EELEC = -2880348.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 65583.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644665.4092 EKtot = 488919.6467 EPtot = -2133585.0558 BOND = 20409.6780 ANGLE = 54239.9560 DIHED = 76286.5411 1-4 NB = 25253.4365 1-4 EEL = 341131.0971 VDWAALS = 229415.8695 EELEC = -2880321.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 65584.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644662.6588 EKtot = 487849.8841 EPtot = -2132512.5430 BOND = 20412.0905 ANGLE = 54555.5956 DIHED = 76146.9278 1-4 NB = 25118.9572 1-4 EEL = 340954.9417 VDWAALS = 230218.0134 EELEC = -2879919.0691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 65585.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644663.4583 EKtot = 487693.8277 EPtot = -2132357.2860 BOND = 20655.8101 ANGLE = 54456.5352 DIHED = 76145.2989 1-4 NB = 25146.7392 1-4 EEL = 341118.2341 VDWAALS = 229972.5249 EELEC = -2879852.4283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 65586.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644666.9431 EKtot = 488070.3548 EPtot = -2132737.2979 BOND = 20296.7814 ANGLE = 54590.7056 DIHED = 76211.7766 1-4 NB = 25354.3887 1-4 EEL = 340997.8202 VDWAALS = 230600.8558 EELEC = -2880789.6261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 65587.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644666.5284 EKtot = 487958.3140 EPtot = -2132624.8424 BOND = 20562.8389 ANGLE = 54233.6582 DIHED = 76200.8076 1-4 NB = 25287.5628 1-4 EEL = 340989.1070 VDWAALS = 231637.1778 EELEC = -2881535.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 65588.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644670.0289 EKtot = 487792.0615 EPtot = -2132462.0903 BOND = 20475.9677 ANGLE = 53841.1693 DIHED = 76379.4973 1-4 NB = 25265.1075 1-4 EEL = 341293.4769 VDWAALS = 230323.1327 EELEC = -2880040.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 65589.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644660.0776 EKtot = 487004.4365 EPtot = -2131664.5142 BOND = 20638.8544 ANGLE = 54394.0238 DIHED = 76407.4596 1-4 NB = 25278.8016 1-4 EEL = 341063.0995 VDWAALS = 229899.4743 EELEC = -2879346.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 65590.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644669.9447 EKtot = 487532.9741 EPtot = -2132202.9187 BOND = 20481.6143 ANGLE = 54305.4068 DIHED = 76197.3986 1-4 NB = 25233.7059 1-4 EEL = 341123.6739 VDWAALS = 230455.0015 EELEC = -2879999.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 65591.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644668.7368 EKtot = 487716.3476 EPtot = -2132385.0844 BOND = 20363.4146 ANGLE = 54212.0639 DIHED = 76269.5396 1-4 NB = 25284.1511 1-4 EEL = 341484.1664 VDWAALS = 230581.8206 EELEC = -2880580.2405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 65592.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644668.5400 EKtot = 487083.1641 EPtot = -2131751.7041 BOND = 20513.6407 ANGLE = 54101.0271 DIHED = 76097.7908 1-4 NB = 25223.5209 1-4 EEL = 341311.2941 VDWAALS = 229792.9043 EELEC = -2878791.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 65593.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644663.8198 EKtot = 487590.8600 EPtot = -2132254.6797 BOND = 20449.3746 ANGLE = 54190.3563 DIHED = 76285.0468 1-4 NB = 25148.0319 1-4 EEL = 341056.6351 VDWAALS = 229837.0293 EELEC = -2879221.1537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 65594.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644661.8524 EKtot = 487106.9893 EPtot = -2131768.8417 BOND = 20448.8486 ANGLE = 54239.6920 DIHED = 76316.3814 1-4 NB = 25112.2892 1-4 EEL = 340981.1495 VDWAALS = 232124.3775 EELEC = -2880991.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 65595.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644662.2701 EKtot = 487174.3780 EPtot = -2131836.6481 BOND = 20611.2013 ANGLE = 53948.1594 DIHED = 76107.9097 1-4 NB = 25252.2657 1-4 EEL = 341268.4893 VDWAALS = 229416.1496 EELEC = -2878440.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 65596.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644666.1521 EKtot = 488011.5287 EPtot = -2132677.6808 BOND = 20474.9413 ANGLE = 54284.2019 DIHED = 76298.7906 1-4 NB = 25226.8940 1-4 EEL = 341133.1424 VDWAALS = 230632.2879 EELEC = -2880727.9388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 65597.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644666.9536 EKtot = 487836.2860 EPtot = -2132503.2396 BOND = 20449.8706 ANGLE = 54154.6226 DIHED = 76136.8011 1-4 NB = 25264.0265 1-4 EEL = 341315.0584 VDWAALS = 229008.8619 EELEC = -2878832.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 65598.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644668.2999 EKtot = 487794.1401 EPtot = -2132462.4400 BOND = 20397.4801 ANGLE = 54196.5882 DIHED = 76162.5170 1-4 NB = 25318.9549 1-4 EEL = 341172.4778 VDWAALS = 229453.3994 EELEC = -2879163.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 65599.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644664.8452 EKtot = 487810.4970 EPtot = -2132475.3422 BOND = 20308.0038 ANGLE = 54047.0145 DIHED = 76275.2285 1-4 NB = 25357.7536 1-4 EEL = 341030.6382 VDWAALS = 230698.2674 EELEC = -2880192.2482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 65600.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644664.6858 EKtot = 487643.7324 EPtot = -2132308.4181 BOND = 20463.3894 ANGLE = 53925.2701 DIHED = 76434.7682 1-4 NB = 25386.9276 1-4 EEL = 341377.3607 VDWAALS = 230243.9428 EELEC = -2880140.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 65601.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644668.4763 EKtot = 487306.2741 EPtot = -2131974.7504 BOND = 20471.4394 ANGLE = 54147.9502 DIHED = 76221.6558 1-4 NB = 25423.4689 1-4 EEL = 341030.4733 VDWAALS = 230717.5627 EELEC = -2879987.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 65602.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644664.6098 EKtot = 487230.2941 EPtot = -2131894.9038 BOND = 20411.5666 ANGLE = 54171.7661 DIHED = 76108.9156 1-4 NB = 25409.8646 1-4 EEL = 341332.0891 VDWAALS = 230522.4309 EELEC = -2879851.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 65603.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644669.8078 EKtot = 488532.0712 EPtot = -2133201.8791 BOND = 20261.1429 ANGLE = 54119.6100 DIHED = 76225.0891 1-4 NB = 25230.0119 1-4 EEL = 341243.9469 VDWAALS = 231004.1890 EELEC = -2881285.8688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 65604.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644663.0920 EKtot = 488002.2694 EPtot = -2132665.3613 BOND = 20371.3988 ANGLE = 54035.9067 DIHED = 76208.9646 1-4 NB = 25378.9411 1-4 EEL = 341181.5112 VDWAALS = 231022.3706 EELEC = -2880864.4544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 65605.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644661.9215 EKtot = 488737.0348 EPtot = -2133398.9563 BOND = 20666.9900 ANGLE = 53938.6235 DIHED = 76184.9298 1-4 NB = 25258.3581 1-4 EEL = 341151.9089 VDWAALS = 230932.2690 EELEC = -2881532.0357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 65606.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644661.2189 EKtot = 487422.1719 EPtot = -2132083.3908 BOND = 20555.9424 ANGLE = 53951.0570 DIHED = 76255.3035 1-4 NB = 25208.6032 1-4 EEL = 341249.1513 VDWAALS = 230171.0226 EELEC = -2879474.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 65607.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644657.1193 EKtot = 487053.1890 EPtot = -2131710.3083 BOND = 20470.9356 ANGLE = 54228.9132 DIHED = 76148.3551 1-4 NB = 25230.2378 1-4 EEL = 341231.4203 VDWAALS = 230915.6088 EELEC = -2879935.7790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 65608.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644660.4601 EKtot = 486884.9822 EPtot = -2131545.4423 BOND = 20185.8667 ANGLE = 54257.1902 DIHED = 76214.6732 1-4 NB = 25250.4402 1-4 EEL = 341154.1585 VDWAALS = 231483.5237 EELEC = -2880091.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 65609.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644663.1653 EKtot = 487909.0480 EPtot = -2132572.2133 BOND = 20193.0254 ANGLE = 54169.1652 DIHED = 76322.1672 1-4 NB = 25251.7944 1-4 EEL = 341169.2620 VDWAALS = 230057.4406 EELEC = -2879735.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 65610.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644662.0099 EKtot = 487154.3275 EPtot = -2131816.3375 BOND = 20520.7027 ANGLE = 54195.9677 DIHED = 76218.8539 1-4 NB = 25229.9177 1-4 EEL = 341255.8632 VDWAALS = 230816.9965 EELEC = -2880054.6392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 65611.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644669.7784 EKtot = 488001.1535 EPtot = -2132670.9319 BOND = 20351.3972 ANGLE = 54014.6005 DIHED = 76358.9716 1-4 NB = 25413.1890 1-4 EEL = 341255.7086 VDWAALS = 229699.1283 EELEC = -2879763.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 65612.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644668.5557 EKtot = 487235.5183 EPtot = -2131904.0741 BOND = 20068.6012 ANGLE = 54126.9249 DIHED = 76107.2233 1-4 NB = 25320.5510 1-4 EEL = 341034.9865 VDWAALS = 229587.0357 EELEC = -2878149.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 65613.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644662.7406 EKtot = 487832.8370 EPtot = -2132495.5776 BOND = 20334.9076 ANGLE = 53894.4229 DIHED = 76173.1570 1-4 NB = 25309.7740 1-4 EEL = 341293.4488 VDWAALS = 231047.0929 EELEC = -2880548.3809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 65614.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644660.8936 EKtot = 487561.3163 EPtot = -2132222.2099 BOND = 20515.6447 ANGLE = 54031.6888 DIHED = 76272.3446 1-4 NB = 25078.5947 1-4 EEL = 340979.2501 VDWAALS = 229180.2263 EELEC = -2878279.9591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 65615.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644659.8102 EKtot = 487475.5403 EPtot = -2132135.3505 BOND = 20326.4044 ANGLE = 54361.0531 DIHED = 76208.0343 1-4 NB = 25316.8950 1-4 EEL = 341105.9245 VDWAALS = 230838.1787 EELEC = -2880291.8405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 65616.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644663.0168 EKtot = 487755.5491 EPtot = -2132418.5659 BOND = 20307.7009 ANGLE = 54300.3947 DIHED = 76269.5543 1-4 NB = 25309.9509 1-4 EEL = 341500.2731 VDWAALS = 229946.6726 EELEC = -2880053.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 65617.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644673.0113 EKtot = 487946.2021 EPtot = -2132619.2134 BOND = 20392.0792 ANGLE = 54048.3180 DIHED = 76286.1393 1-4 NB = 25253.8590 1-4 EEL = 341260.6116 VDWAALS = 230845.3206 EELEC = -2880705.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 65618.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644662.7528 EKtot = 487517.7101 EPtot = -2132180.4629 BOND = 20692.3724 ANGLE = 54078.9609 DIHED = 76293.4352 1-4 NB = 25101.0399 1-4 EEL = 341379.3141 VDWAALS = 230677.1635 EELEC = -2880402.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 65619.000 TEMP(K) = 318.17 PRESS = 0.0 Etot = -1644658.4538 EKtot = 486715.9789 EPtot = -2131374.4327 BOND = 20367.8241 ANGLE = 54412.1547 DIHED = 76159.8162 1-4 NB = 25262.5376 1-4 EEL = 341281.6216 VDWAALS = 229445.1143 EELEC = -2878303.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 65620.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644661.2622 EKtot = 487288.1623 EPtot = -2131949.4246 BOND = 20150.2223 ANGLE = 54322.6997 DIHED = 76393.3408 1-4 NB = 25182.2543 1-4 EEL = 341390.5849 VDWAALS = 230565.0414 EELEC = -2879953.5681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 65621.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644657.2810 EKtot = 487266.7092 EPtot = -2131923.9901 BOND = 20544.2707 ANGLE = 54096.0103 DIHED = 76284.3530 1-4 NB = 25321.9785 1-4 EEL = 341299.0264 VDWAALS = 230107.6948 EELEC = -2879577.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 65622.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644668.1869 EKtot = 487628.0776 EPtot = -2132296.2645 BOND = 20196.2847 ANGLE = 54221.0268 DIHED = 76426.1491 1-4 NB = 25307.1758 1-4 EEL = 341259.6856 VDWAALS = 231673.8527 EELEC = -2881380.4392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 65623.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644671.4469 EKtot = 487746.7331 EPtot = -2132418.1800 BOND = 20335.9138 ANGLE = 54497.2635 DIHED = 76310.1057 1-4 NB = 25215.7242 1-4 EEL = 341452.8939 VDWAALS = 231315.1527 EELEC = -2881545.2338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 65624.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644672.5725 EKtot = 487680.2678 EPtot = -2132352.8402 BOND = 20427.6692 ANGLE = 54441.1405 DIHED = 76375.1889 1-4 NB = 25181.5286 1-4 EEL = 341030.1401 VDWAALS = 231753.9324 EELEC = -2881562.4399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 65625.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644667.9096 EKtot = 487143.6889 EPtot = -2131811.5985 BOND = 20371.2010 ANGLE = 54486.2835 DIHED = 76235.1044 1-4 NB = 25316.1895 1-4 EEL = 341116.4750 VDWAALS = 230515.8663 EELEC = -2879852.7181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 65626.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644665.2914 EKtot = 487682.2149 EPtot = -2132347.5063 BOND = 20569.8637 ANGLE = 54239.1401 DIHED = 76100.3751 1-4 NB = 25300.7232 1-4 EEL = 341231.4716 VDWAALS = 230556.9707 EELEC = -2880346.0508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 65627.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644669.7676 EKtot = 487523.2776 EPtot = -2132193.0453 BOND = 20441.9229 ANGLE = 54300.1512 DIHED = 76298.1254 1-4 NB = 25284.8795 1-4 EEL = 341314.2293 VDWAALS = 228642.6197 EELEC = -2878474.9731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 65628.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644665.7351 EKtot = 487860.6812 EPtot = -2132526.4163 BOND = 20394.2015 ANGLE = 54065.4629 DIHED = 76227.5991 1-4 NB = 25300.1612 1-4 EEL = 341308.9103 VDWAALS = 231481.1751 EELEC = -2881303.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 65629.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644661.7074 EKtot = 487627.6633 EPtot = -2132289.3707 BOND = 20341.8803 ANGLE = 54235.2210 DIHED = 76310.9583 1-4 NB = 25269.3475 1-4 EEL = 341399.0151 VDWAALS = 230206.6195 EELEC = -2880052.4123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 65630.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644659.6832 EKtot = 487796.3170 EPtot = -2132456.0002 BOND = 20515.1429 ANGLE = 54257.9460 DIHED = 76474.7791 1-4 NB = 25246.4288 1-4 EEL = 341033.1526 VDWAALS = 230141.0818 EELEC = -2880124.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 65631.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644665.8634 EKtot = 487499.7997 EPtot = -2132165.6631 BOND = 20384.1330 ANGLE = 54371.1240 DIHED = 76355.8516 1-4 NB = 25267.3150 1-4 EEL = 340890.0629 VDWAALS = 228088.5772 EELEC = -2877522.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 65632.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644665.1144 EKtot = 487458.4460 EPtot = -2132123.5604 BOND = 20463.4125 ANGLE = 54366.3389 DIHED = 76381.3458 1-4 NB = 25293.7065 1-4 EEL = 341091.5448 VDWAALS = 230863.5424 EELEC = -2880583.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 65633.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644666.8674 EKtot = 487878.1114 EPtot = -2132544.9788 BOND = 20544.5475 ANGLE = 54298.3460 DIHED = 76260.6317 1-4 NB = 25094.3222 1-4 EEL = 341024.1849 VDWAALS = 230614.0278 EELEC = -2880381.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 65634.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644663.8883 EKtot = 487444.7217 EPtot = -2132108.6100 BOND = 20326.2662 ANGLE = 54378.3481 DIHED = 76158.9084 1-4 NB = 25322.0897 1-4 EEL = 340968.5355 VDWAALS = 229801.1068 EELEC = -2879063.8647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 65635.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644661.2663 EKtot = 487538.9863 EPtot = -2132200.2526 BOND = 20371.6049 ANGLE = 54313.1670 DIHED = 76225.5502 1-4 NB = 25230.5011 1-4 EEL = 341125.9819 VDWAALS = 229553.0941 EELEC = -2879020.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 65636.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644668.1368 EKtot = 487236.7704 EPtot = -2131904.9072 BOND = 20414.4520 ANGLE = 54100.6802 DIHED = 76242.7228 1-4 NB = 25235.5087 1-4 EEL = 341175.6700 VDWAALS = 230712.0375 EELEC = -2879785.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 65637.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644666.3563 EKtot = 488014.2965 EPtot = -2132680.6528 BOND = 20497.8556 ANGLE = 54223.1474 DIHED = 76329.4234 1-4 NB = 25192.1603 1-4 EEL = 341218.1222 VDWAALS = 230670.6755 EELEC = -2880812.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 65638.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644659.9459 EKtot = 486923.6695 EPtot = -2131583.6155 BOND = 20214.8178 ANGLE = 54337.6548 DIHED = 76210.6820 1-4 NB = 25293.2785 1-4 EEL = 341145.6268 VDWAALS = 229081.9175 EELEC = -2877867.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 65639.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644661.5284 EKtot = 487293.0705 EPtot = -2131954.5989 BOND = 20563.8871 ANGLE = 54226.0855 DIHED = 76338.5775 1-4 NB = 25141.0093 1-4 EEL = 341248.9345 VDWAALS = 230971.5929 EELEC = -2880444.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 65640.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644662.5818 EKtot = 487156.9236 EPtot = -2131819.5054 BOND = 20257.2951 ANGLE = 54075.0370 DIHED = 76336.9540 1-4 NB = 25414.7280 1-4 EEL = 341189.7982 VDWAALS = 229929.3075 EELEC = -2879022.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 65641.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644667.5496 EKtot = 487981.9177 EPtot = -2132649.4673 BOND = 20457.7538 ANGLE = 54174.1093 DIHED = 76308.0942 1-4 NB = 25082.8383 1-4 EEL = 341261.6379 VDWAALS = 230309.2762 EELEC = -2880243.1769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 65642.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644671.3992 EKtot = 488457.6435 EPtot = -2133129.0427 BOND = 20231.7042 ANGLE = 54092.7543 DIHED = 76328.6362 1-4 NB = 25231.7071 1-4 EEL = 341232.7671 VDWAALS = 230712.1466 EELEC = -2880958.7581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 65643.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644668.5722 EKtot = 488276.7963 EPtot = -2132945.3686 BOND = 20367.8426 ANGLE = 54363.8727 DIHED = 76315.1288 1-4 NB = 25193.7546 1-4 EEL = 341030.7038 VDWAALS = 230695.1557 EELEC = -2880911.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 65644.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644663.7935 EKtot = 486895.4504 EPtot = -2131559.2440 BOND = 20406.8032 ANGLE = 54078.8490 DIHED = 76332.2349 1-4 NB = 25202.9565 1-4 EEL = 341188.3131 VDWAALS = 230770.9604 EELEC = -2879539.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 65645.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644666.3681 EKtot = 488060.8667 EPtot = -2132727.2348 BOND = 20535.0559 ANGLE = 54101.9328 DIHED = 76237.9185 1-4 NB = 25258.7845 1-4 EEL = 340964.6163 VDWAALS = 230165.4007 EELEC = -2879990.9435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 65646.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644663.2089 EKtot = 487920.1012 EPtot = -2132583.3101 BOND = 20373.9165 ANGLE = 54111.6152 DIHED = 76232.3592 1-4 NB = 25383.7645 1-4 EEL = 341057.2310 VDWAALS = 229863.4721 EELEC = -2879605.6687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 65647.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644663.5388 EKtot = 487010.3656 EPtot = -2131673.9044 BOND = 20255.7327 ANGLE = 54431.4007 DIHED = 76284.6609 1-4 NB = 25260.3400 1-4 EEL = 341193.2016 VDWAALS = 229577.7247 EELEC = -2878676.9649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 65648.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644666.5115 EKtot = 488256.6481 EPtot = -2132923.1597 BOND = 20423.0697 ANGLE = 54256.4214 DIHED = 76167.6784 1-4 NB = 25135.1393 1-4 EEL = 341128.9658 VDWAALS = 230327.8174 EELEC = -2880362.2517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 65649.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644664.1751 EKtot = 487112.9999 EPtot = -2131777.1750 BOND = 20331.0541 ANGLE = 54343.3829 DIHED = 76302.6490 1-4 NB = 25514.9756 1-4 EEL = 341633.8385 VDWAALS = 229199.0165 EELEC = -2879102.0917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 65650.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644662.5542 EKtot = 487764.7657 EPtot = -2132427.3198 BOND = 20300.6351 ANGLE = 54107.2952 DIHED = 76374.3522 1-4 NB = 25350.3777 1-4 EEL = 341533.1588 VDWAALS = 231159.3859 EELEC = -2881252.5247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 65651.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644659.4373 EKtot = 487310.5907 EPtot = -2131970.0279 BOND = 20238.1161 ANGLE = 54384.2592 DIHED = 76306.1044 1-4 NB = 25293.7592 1-4 EEL = 341108.2883 VDWAALS = 229726.5145 EELEC = -2879027.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 65652.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644665.7796 EKtot = 488073.4828 EPtot = -2132739.2623 BOND = 20311.8788 ANGLE = 54480.2800 DIHED = 76397.9165 1-4 NB = 25259.9557 1-4 EEL = 341031.4430 VDWAALS = 230986.6135 EELEC = -2881207.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 65653.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644667.0620 EKtot = 487843.3668 EPtot = -2132510.4288 BOND = 20253.0961 ANGLE = 54241.6430 DIHED = 76212.4664 1-4 NB = 25303.4178 1-4 EEL = 341361.3992 VDWAALS = 231272.9573 EELEC = -2881155.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 65654.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644664.4714 EKtot = 487972.4230 EPtot = -2132636.8944 BOND = 20435.2276 ANGLE = 54537.5755 DIHED = 76188.2492 1-4 NB = 25164.6749 1-4 EEL = 341233.2837 VDWAALS = 231407.7953 EELEC = -2881603.7005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 65655.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644671.7530 EKtot = 488478.2543 EPtot = -2133150.0074 BOND = 20358.1983 ANGLE = 54153.4079 DIHED = 76309.3917 1-4 NB = 25340.7774 1-4 EEL = 341268.9014 VDWAALS = 231645.9952 EELEC = -2882226.6792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 65656.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644666.6507 EKtot = 488024.0719 EPtot = -2132690.7226 BOND = 20375.3363 ANGLE = 54246.7954 DIHED = 76153.6376 1-4 NB = 25172.4988 1-4 EEL = 341404.3722 VDWAALS = 231218.8624 EELEC = -2881262.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 65657.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644667.8433 EKtot = 488076.9398 EPtot = -2132744.7832 BOND = 20419.9150 ANGLE = 53939.9550 DIHED = 76239.7033 1-4 NB = 25264.4607 1-4 EEL = 341319.9305 VDWAALS = 230598.8029 EELEC = -2880527.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 65658.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644664.2668 EKtot = 487383.8119 EPtot = -2132048.0787 BOND = 20439.0592 ANGLE = 54199.6214 DIHED = 76185.3639 1-4 NB = 25282.6255 1-4 EEL = 341190.0757 VDWAALS = 229062.8840 EELEC = -2878407.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 65659.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644661.9565 EKtot = 487617.8234 EPtot = -2132279.7799 BOND = 20325.0609 ANGLE = 54291.8250 DIHED = 76255.7116 1-4 NB = 25263.6153 1-4 EEL = 341289.6667 VDWAALS = 229724.3641 EELEC = -2879430.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 65660.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644667.8017 EKtot = 487864.7118 EPtot = -2132532.5135 BOND = 20288.5554 ANGLE = 54303.5462 DIHED = 76113.0638 1-4 NB = 25249.6164 1-4 EEL = 340910.7588 VDWAALS = 229602.1366 EELEC = -2879000.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 65661.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644665.8288 EKtot = 486787.0719 EPtot = -2131452.9007 BOND = 20359.6114 ANGLE = 54266.7870 DIHED = 76328.1455 1-4 NB = 25208.1554 1-4 EEL = 341262.1936 VDWAALS = 230215.9654 EELEC = -2879093.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 65662.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644667.1095 EKtot = 487769.6943 EPtot = -2132436.8038 BOND = 20205.8675 ANGLE = 54174.4235 DIHED = 76389.0211 1-4 NB = 25384.7407 1-4 EEL = 341223.2478 VDWAALS = 229856.4782 EELEC = -2879670.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 65663.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644660.8448 EKtot = 488207.0520 EPtot = -2132867.8968 BOND = 20365.2620 ANGLE = 54402.8308 DIHED = 76175.3971 1-4 NB = 25212.9961 1-4 EEL = 341369.4596 VDWAALS = 229960.5735 EELEC = -2880354.4159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 65664.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644663.8672 EKtot = 487610.3386 EPtot = -2132274.2058 BOND = 20395.5056 ANGLE = 54284.3926 DIHED = 76258.6119 1-4 NB = 25292.8140 1-4 EEL = 341141.0308 VDWAALS = 230119.6696 EELEC = -2879766.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 65665.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644670.1719 EKtot = 488557.4236 EPtot = -2133227.5955 BOND = 20559.2311 ANGLE = 54022.7668 DIHED = 76231.5840 1-4 NB = 25150.9591 1-4 EEL = 341143.2352 VDWAALS = 229976.1293 EELEC = -2880311.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 65666.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644664.6798 EKtot = 487379.1791 EPtot = -2132043.8589 BOND = 20508.6844 ANGLE = 54238.0209 DIHED = 76432.7100 1-4 NB = 25155.1767 1-4 EEL = 341051.2393 VDWAALS = 229849.5308 EELEC = -2879279.2210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 65667.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644665.8842 EKtot = 487418.5228 EPtot = -2132084.4070 BOND = 20389.5195 ANGLE = 54331.7229 DIHED = 76362.8707 1-4 NB = 25324.8942 1-4 EEL = 341045.2988 VDWAALS = 230470.6387 EELEC = -2880009.3519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 65668.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644669.8660 EKtot = 488108.7276 EPtot = -2132778.5935 BOND = 20375.3106 ANGLE = 53967.9228 DIHED = 76421.7723 1-4 NB = 25391.2241 1-4 EEL = 341350.0100 VDWAALS = 230535.9455 EELEC = -2880820.7789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 65669.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644668.6300 EKtot = 487429.7978 EPtot = -2132098.4278 BOND = 20603.8380 ANGLE = 54140.8236 DIHED = 76283.9931 1-4 NB = 25239.8995 1-4 EEL = 341500.9513 VDWAALS = 229617.7003 EELEC = -2879485.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 65670.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644668.1303 EKtot = 487628.0730 EPtot = -2132296.2033 BOND = 20507.1695 ANGLE = 54314.5663 DIHED = 76315.3599 1-4 NB = 25051.0158 1-4 EEL = 340899.7442 VDWAALS = 230839.6490 EELEC = -2880223.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 65671.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644660.0386 EKtot = 487314.8027 EPtot = -2131974.8413 BOND = 20397.4543 ANGLE = 54308.7142 DIHED = 76310.4973 1-4 NB = 25318.0719 1-4 EEL = 341169.4808 VDWAALS = 230622.5919 EELEC = -2880101.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 65672.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644661.0712 EKtot = 487781.0670 EPtot = -2132442.1382 BOND = 20539.0944 ANGLE = 54106.3020 DIHED = 76374.7374 1-4 NB = 25268.1556 1-4 EEL = 341203.3379 VDWAALS = 230590.7820 EELEC = -2880524.5475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 65673.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644664.8943 EKtot = 488316.3974 EPtot = -2132981.2917 BOND = 20551.6539 ANGLE = 54379.5173 DIHED = 76279.6823 1-4 NB = 25303.5135 1-4 EEL = 340985.8455 VDWAALS = 230652.0304 EELEC = -2881133.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 65674.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644666.7024 EKtot = 487816.7547 EPtot = -2132483.4571 BOND = 20348.1363 ANGLE = 54562.2480 DIHED = 76388.0659 1-4 NB = 25252.2538 1-4 EEL = 341259.5525 VDWAALS = 230665.0769 EELEC = -2880958.7906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 65675.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644665.8151 EKtot = 488247.7385 EPtot = -2132913.5536 BOND = 20365.1205 ANGLE = 54246.6884 DIHED = 76376.0336 1-4 NB = 25379.9189 1-4 EEL = 341030.4246 VDWAALS = 230563.2072 EELEC = -2880874.9467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 65676.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644666.3326 EKtot = 487765.4239 EPtot = -2132431.7564 BOND = 20571.7523 ANGLE = 54305.0533 DIHED = 76364.1062 1-4 NB = 25273.2216 1-4 EEL = 341363.1718 VDWAALS = 230237.2866 EELEC = -2880546.3482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 65677.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644670.7656 EKtot = 487841.7352 EPtot = -2132512.5009 BOND = 20482.4699 ANGLE = 53760.8937 DIHED = 76358.2691 1-4 NB = 25253.1221 1-4 EEL = 341216.4698 VDWAALS = 229220.1055 EELEC = -2878803.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 65678.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644669.4383 EKtot = 488066.2465 EPtot = -2132735.6848 BOND = 20187.2936 ANGLE = 54157.2990 DIHED = 76320.9657 1-4 NB = 25263.6963 1-4 EEL = 341308.6924 VDWAALS = 230473.8156 EELEC = -2880447.4474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 65679.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644670.6630 EKtot = 488444.7330 EPtot = -2133115.3959 BOND = 20541.2779 ANGLE = 54199.2569 DIHED = 76179.6440 1-4 NB = 25291.6407 1-4 EEL = 341102.7881 VDWAALS = 231125.6446 EELEC = -2881555.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 65680.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644666.4063 EKtot = 487342.3914 EPtot = -2132008.7977 BOND = 20519.2134 ANGLE = 54287.5548 DIHED = 76166.2602 1-4 NB = 25203.1018 1-4 EEL = 340967.9561 VDWAALS = 230060.8997 EELEC = -2879213.7837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 65681.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644664.8178 EKtot = 487477.4238 EPtot = -2132142.2417 BOND = 20514.1259 ANGLE = 54126.8335 DIHED = 76375.2707 1-4 NB = 25198.8358 1-4 EEL = 340967.8670 VDWAALS = 230648.3782 EELEC = -2879973.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 65682.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644662.1144 EKtot = 488570.6160 EPtot = -2133232.7303 BOND = 20225.0985 ANGLE = 54205.4003 DIHED = 76278.3748 1-4 NB = 25318.9575 1-4 EEL = 341054.1338 VDWAALS = 231060.6817 EELEC = -2881375.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 65683.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644659.3082 EKtot = 487032.6516 EPtot = -2131691.9598 BOND = 20362.2785 ANGLE = 53950.6811 DIHED = 76431.1040 1-4 NB = 25203.4998 1-4 EEL = 341275.6722 VDWAALS = 230273.6372 EELEC = -2879188.8326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 65684.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644662.2116 EKtot = 488121.1077 EPtot = -2132783.3192 BOND = 20374.1240 ANGLE = 54188.3741 DIHED = 76268.1563 1-4 NB = 25249.7473 1-4 EEL = 341252.5399 VDWAALS = 230686.8435 EELEC = -2880803.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 65685.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644661.9741 EKtot = 488188.9333 EPtot = -2132850.9075 BOND = 20247.4414 ANGLE = 54303.6307 DIHED = 76106.9280 1-4 NB = 25178.9484 1-4 EEL = 341098.9085 VDWAALS = 230999.6724 EELEC = -2880786.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 65686.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644667.6269 EKtot = 487643.1580 EPtot = -2132310.7849 BOND = 20365.5992 ANGLE = 54048.0129 DIHED = 76146.1195 1-4 NB = 25310.7129 1-4 EEL = 341425.4549 VDWAALS = 229183.1301 EELEC = -2878789.8144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 65687.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644662.7593 EKtot = 487511.2859 EPtot = -2132174.0452 BOND = 20488.6754 ANGLE = 54084.2545 DIHED = 76229.9969 1-4 NB = 25252.3560 1-4 EEL = 341205.3280 VDWAALS = 230020.6196 EELEC = -2879455.2755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 65688.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644662.8072 EKtot = 487514.3456 EPtot = -2132177.1528 BOND = 20164.4437 ANGLE = 54433.7847 DIHED = 76334.3772 1-4 NB = 25303.3550 1-4 EEL = 340870.4451 VDWAALS = 230398.1487 EELEC = -2879681.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 65689.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644667.7163 EKtot = 487113.4857 EPtot = -2131781.2019 BOND = 20309.2046 ANGLE = 54086.3409 DIHED = 76492.3665 1-4 NB = 25214.4601 1-4 EEL = 341038.3905 VDWAALS = 230624.4281 EELEC = -2879546.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 65690.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644666.5569 EKtot = 488424.4525 EPtot = -2133091.0094 BOND = 20449.9262 ANGLE = 54128.8869 DIHED = 76359.3726 1-4 NB = 25372.6118 1-4 EEL = 341380.5346 VDWAALS = 230581.7790 EELEC = -2881364.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 65691.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644663.5352 EKtot = 487747.4714 EPtot = -2132411.0066 BOND = 20176.4099 ANGLE = 54268.8068 DIHED = 76119.8402 1-4 NB = 25367.0839 1-4 EEL = 341299.3135 VDWAALS = 231083.1128 EELEC = -2880725.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 65692.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644664.1497 EKtot = 488278.7843 EPtot = -2132942.9340 BOND = 20270.3466 ANGLE = 54416.9348 DIHED = 76111.2085 1-4 NB = 25253.6151 1-4 EEL = 341094.7121 VDWAALS = 232051.1694 EELEC = -2882140.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 65693.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644666.9996 EKtot = 487650.5907 EPtot = -2132317.5903 BOND = 20422.8243 ANGLE = 54087.4428 DIHED = 76201.4359 1-4 NB = 25152.7052 1-4 EEL = 341043.0471 VDWAALS = 229740.5256 EELEC = -2878965.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 65694.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644662.5056 EKtot = 487774.6718 EPtot = -2132437.1774 BOND = 20318.4021 ANGLE = 54262.7290 DIHED = 76361.7213 1-4 NB = 25263.1090 1-4 EEL = 340994.8447 VDWAALS = 230118.8693 EELEC = -2879756.8528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 65695.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644659.8875 EKtot = 487515.2877 EPtot = -2132175.1752 BOND = 20486.6969 ANGLE = 54105.7924 DIHED = 76153.7091 1-4 NB = 25313.3062 1-4 EEL = 340824.1157 VDWAALS = 230868.9175 EELEC = -2879927.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 65696.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644660.2297 EKtot = 487987.6926 EPtot = -2132647.9223 BOND = 20354.3013 ANGLE = 54494.6999 DIHED = 76247.7725 1-4 NB = 25249.6864 1-4 EEL = 341082.2788 VDWAALS = 230641.1604 EELEC = -2880717.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 65697.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644659.9245 EKtot = 487107.7526 EPtot = -2131767.6770 BOND = 20404.1565 ANGLE = 54265.5533 DIHED = 76052.6078 1-4 NB = 25219.5234 1-4 EEL = 341276.9416 VDWAALS = 231265.9381 EELEC = -2880252.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 65698.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644666.0306 EKtot = 487672.5649 EPtot = -2132338.5955 BOND = 20546.1716 ANGLE = 54093.5204 DIHED = 76453.7456 1-4 NB = 25266.6701 1-4 EEL = 341273.0676 VDWAALS = 229577.5340 EELEC = -2879549.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 65699.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644663.6730 EKtot = 487137.0768 EPtot = -2131800.7497 BOND = 20757.1370 ANGLE = 54225.3796 DIHED = 76319.7894 1-4 NB = 25252.6955 1-4 EEL = 340964.8099 VDWAALS = 231241.6857 EELEC = -2880562.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 65700.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644668.2470 EKtot = 486972.9198 EPtot = -2131641.1668 BOND = 20305.2564 ANGLE = 54230.9687 DIHED = 76298.2081 1-4 NB = 25207.0942 1-4 EEL = 341331.1159 VDWAALS = 230629.7912 EELEC = -2879643.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 65701.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644670.3640 EKtot = 488317.6957 EPtot = -2132988.0597 BOND = 20509.6495 ANGLE = 53980.8175 DIHED = 76271.2507 1-4 NB = 25269.4517 1-4 EEL = 341311.3915 VDWAALS = 230526.9608 EELEC = -2880857.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 65702.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644664.5882 EKtot = 487645.9130 EPtot = -2132310.5012 BOND = 20369.0111 ANGLE = 54246.6563 DIHED = 76439.3029 1-4 NB = 25294.1849 1-4 EEL = 341251.0191 VDWAALS = 230624.3599 EELEC = -2880535.0354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 65703.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644667.8271 EKtot = 488128.3655 EPtot = -2132796.1926 BOND = 20299.9138 ANGLE = 54009.6410 DIHED = 76348.1184 1-4 NB = 25408.9032 1-4 EEL = 341472.1849 VDWAALS = 229901.1391 EELEC = -2880236.0931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 65704.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644658.0643 EKtot = 488158.0338 EPtot = -2132816.0981 BOND = 20489.3557 ANGLE = 54170.6220 DIHED = 76263.7351 1-4 NB = 25331.3287 1-4 EEL = 341516.1983 VDWAALS = 231511.3393 EELEC = -2882098.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 65705.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644665.7954 EKtot = 487726.1618 EPtot = -2132391.9572 BOND = 20506.0208 ANGLE = 54075.9450 DIHED = 76327.8437 1-4 NB = 25350.3473 1-4 EEL = 341409.0350 VDWAALS = 230490.2160 EELEC = -2880551.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 65706.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644657.8266 EKtot = 487976.2488 EPtot = -2132634.0754 BOND = 20574.8251 ANGLE = 54166.5812 DIHED = 76361.1375 1-4 NB = 25185.1474 1-4 EEL = 341396.9018 VDWAALS = 232079.9369 EELEC = -2882398.6052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 65707.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644667.1469 EKtot = 487641.7139 EPtot = -2132308.8608 BOND = 20396.7579 ANGLE = 54025.3600 DIHED = 76302.7490 1-4 NB = 25347.6010 1-4 EEL = 341201.8898 VDWAALS = 230379.9119 EELEC = -2879963.1303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 65708.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644665.9711 EKtot = 487995.8390 EPtot = -2132661.8101 BOND = 20278.8697 ANGLE = 54212.0940 DIHED = 76446.4546 1-4 NB = 25349.8520 1-4 EEL = 341084.9810 VDWAALS = 230543.8562 EELEC = -2880577.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 65709.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644666.3601 EKtot = 488135.3696 EPtot = -2132801.7298 BOND = 20437.1011 ANGLE = 54349.7570 DIHED = 76218.6459 1-4 NB = 25228.6497 1-4 EEL = 341160.8155 VDWAALS = 228891.9632 EELEC = -2879088.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 65710.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644662.5424 EKtot = 488260.8254 EPtot = -2132923.3679 BOND = 20421.0079 ANGLE = 54310.1343 DIHED = 76330.0909 1-4 NB = 25225.3133 1-4 EEL = 340654.2990 VDWAALS = 229680.5234 EELEC = -2879544.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 65711.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644665.4540 EKtot = 487997.3076 EPtot = -2132662.7616 BOND = 20488.5249 ANGLE = 54284.0643 DIHED = 76238.2444 1-4 NB = 25227.6707 1-4 EEL = 341247.7662 VDWAALS = 229188.7243 EELEC = -2879337.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 65712.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644663.3954 EKtot = 486935.9904 EPtot = -2131599.3858 BOND = 20579.8382 ANGLE = 54157.7480 DIHED = 76342.9487 1-4 NB = 25237.9182 1-4 EEL = 340908.8097 VDWAALS = 230980.7068 EELEC = -2879807.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 65713.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644662.2379 EKtot = 487906.4724 EPtot = -2132568.7103 BOND = 20466.5733 ANGLE = 54491.2507 DIHED = 76378.3836 1-4 NB = 25432.6250 1-4 EEL = 341089.4901 VDWAALS = 229999.2036 EELEC = -2880426.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 65714.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644657.2934 EKtot = 487842.8338 EPtot = -2132500.1272 BOND = 20490.3021 ANGLE = 54365.1659 DIHED = 76290.2946 1-4 NB = 25226.1035 1-4 EEL = 340923.0269 VDWAALS = 230434.7283 EELEC = -2880229.7485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 65715.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644667.4161 EKtot = 488275.1621 EPtot = -2132942.5782 BOND = 20349.1244 ANGLE = 54315.4956 DIHED = 76323.5568 1-4 NB = 25244.1635 1-4 EEL = 341150.0851 VDWAALS = 229686.9482 EELEC = -2880011.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 65716.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644659.3111 EKtot = 487535.0964 EPtot = -2132194.4075 BOND = 20369.3005 ANGLE = 54540.6246 DIHED = 76111.1690 1-4 NB = 25241.5734 1-4 EEL = 341195.3527 VDWAALS = 230674.4727 EELEC = -2880326.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 65717.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644657.9577 EKtot = 487390.2369 EPtot = -2132048.1946 BOND = 20395.0035 ANGLE = 54441.6973 DIHED = 76216.1460 1-4 NB = 25337.3736 1-4 EEL = 340999.1591 VDWAALS = 230596.8323 EELEC = -2880034.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 65718.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644669.2753 EKtot = 487813.6853 EPtot = -2132482.9606 BOND = 20428.5867 ANGLE = 54107.7308 DIHED = 76239.1016 1-4 NB = 25221.2018 1-4 EEL = 341309.5038 VDWAALS = 229494.9747 EELEC = -2879284.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 65719.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644667.3866 EKtot = 487954.4066 EPtot = -2132621.7932 BOND = 20413.8269 ANGLE = 54118.7655 DIHED = 76250.6977 1-4 NB = 25295.9567 1-4 EEL = 341121.0552 VDWAALS = 230429.9676 EELEC = -2880252.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 65720.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644666.8508 EKtot = 487763.4595 EPtot = -2132430.3103 BOND = 20542.1898 ANGLE = 54232.5744 DIHED = 76367.1156 1-4 NB = 25294.3806 1-4 EEL = 341196.3327 VDWAALS = 230768.3164 EELEC = -2880831.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 65721.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644664.1267 EKtot = 487766.8257 EPtot = -2132430.9525 BOND = 20573.6956 ANGLE = 54546.9818 DIHED = 76262.4350 1-4 NB = 25143.8529 1-4 EEL = 341092.7917 VDWAALS = 231471.7641 EELEC = -2881522.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 65722.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644666.5983 EKtot = 487545.5406 EPtot = -2132212.1389 BOND = 20394.7800 ANGLE = 54646.7612 DIHED = 76288.8061 1-4 NB = 25340.4739 1-4 EEL = 341165.4832 VDWAALS = 229145.3165 EELEC = -2879193.7597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 65723.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644662.6305 EKtot = 487070.1378 EPtot = -2131732.7683 BOND = 20488.5139 ANGLE = 54468.4498 DIHED = 76229.6000 1-4 NB = 25249.7700 1-4 EEL = 341109.8152 VDWAALS = 230312.0567 EELEC = -2879590.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 65724.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644672.6172 EKtot = 488707.9650 EPtot = -2133380.5822 BOND = 20644.9329 ANGLE = 54169.8883 DIHED = 76303.2762 1-4 NB = 25325.3226 1-4 EEL = 341236.1801 VDWAALS = 230236.5294 EELEC = -2881296.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 65725.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644664.9272 EKtot = 486791.3194 EPtot = -2131456.2466 BOND = 20441.0139 ANGLE = 54436.7031 DIHED = 76279.3258 1-4 NB = 25272.9915 1-4 EEL = 341061.6486 VDWAALS = 230428.5877 EELEC = -2879376.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 65726.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644660.4340 EKtot = 488090.0148 EPtot = -2132750.4488 BOND = 20603.9532 ANGLE = 54260.6208 DIHED = 76168.4908 1-4 NB = 25198.6322 1-4 EEL = 341198.0095 VDWAALS = 230347.7534 EELEC = -2880527.9086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 65727.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644658.3203 EKtot = 487201.7556 EPtot = -2131860.0759 BOND = 20506.2128 ANGLE = 54314.3765 DIHED = 76357.2598 1-4 NB = 25294.4584 1-4 EEL = 341007.4351 VDWAALS = 230230.1894 EELEC = -2879570.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 65728.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644659.7750 EKtot = 488283.7116 EPtot = -2132943.4866 BOND = 20481.3620 ANGLE = 54438.2264 DIHED = 76316.3018 1-4 NB = 25204.0226 1-4 EEL = 340795.5591 VDWAALS = 230137.6334 EELEC = -2880316.5919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 65729.000 TEMP(K) = 318.16 PRESS = 0.0 Etot = -1644658.7205 EKtot = 486697.5906 EPtot = -2131356.3111 BOND = 20488.3497 ANGLE = 54428.5154 DIHED = 76046.1125 1-4 NB = 25254.3618 1-4 EEL = 341100.5273 VDWAALS = 230981.7653 EELEC = -2879655.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 65730.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644659.9239 EKtot = 487233.4323 EPtot = -2131893.3562 BOND = 20358.9771 ANGLE = 54546.4469 DIHED = 76174.6910 1-4 NB = 25246.2493 1-4 EEL = 341293.6930 VDWAALS = 230055.5274 EELEC = -2879568.9408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 65731.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644663.5611 EKtot = 487690.7770 EPtot = -2132354.3381 BOND = 20401.6040 ANGLE = 53917.6605 DIHED = 76472.5989 1-4 NB = 25345.3971 1-4 EEL = 341269.4565 VDWAALS = 230052.9074 EELEC = -2879813.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 65732.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644658.7569 EKtot = 487965.7262 EPtot = -2132624.4832 BOND = 20449.9666 ANGLE = 54231.8489 DIHED = 76341.3379 1-4 NB = 25301.2833 1-4 EEL = 341128.2518 VDWAALS = 230138.4894 EELEC = -2880215.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 65733.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644663.5650 EKtot = 487126.6544 EPtot = -2131790.2194 BOND = 20500.4065 ANGLE = 54179.3931 DIHED = 76186.9339 1-4 NB = 25234.9919 1-4 EEL = 341103.2280 VDWAALS = 230894.5386 EELEC = -2879889.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 65734.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644658.9908 EKtot = 487179.9449 EPtot = -2131838.9357 BOND = 20462.8323 ANGLE = 54393.6117 DIHED = 76173.1919 1-4 NB = 25162.0606 1-4 EEL = 341179.8570 VDWAALS = 231212.6142 EELEC = -2880423.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 65735.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644662.8944 EKtot = 486910.5723 EPtot = -2131573.4667 BOND = 20444.3582 ANGLE = 54261.8559 DIHED = 76385.1558 1-4 NB = 25228.6538 1-4 EEL = 341325.9612 VDWAALS = 230902.6159 EELEC = -2880122.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 65736.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644666.4036 EKtot = 487397.2358 EPtot = -2132063.6394 BOND = 20577.9143 ANGLE = 54388.6559 DIHED = 76258.6749 1-4 NB = 25288.7053 1-4 EEL = 341310.7958 VDWAALS = 230004.4573 EELEC = -2879892.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 65737.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644660.5727 EKtot = 487591.4302 EPtot = -2132252.0029 BOND = 20571.8547 ANGLE = 54438.9075 DIHED = 76273.5346 1-4 NB = 25247.1551 1-4 EEL = 341224.2469 VDWAALS = 231152.8417 EELEC = -2881160.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 65738.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644668.5610 EKtot = 488192.1961 EPtot = -2132860.7571 BOND = 20370.3865 ANGLE = 54106.8283 DIHED = 76314.6641 1-4 NB = 25492.1565 1-4 EEL = 341108.6022 VDWAALS = 230554.7217 EELEC = -2880808.1163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 65739.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644667.4593 EKtot = 488397.3024 EPtot = -2133064.7617 BOND = 20534.2600 ANGLE = 53761.2766 DIHED = 76439.4216 1-4 NB = 25419.1963 1-4 EEL = 341444.9123 VDWAALS = 231670.4033 EELEC = -2882334.2318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 65740.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644655.3151 EKtot = 487634.6404 EPtot = -2132289.9555 BOND = 20529.9927 ANGLE = 54257.5746 DIHED = 76385.7668 1-4 NB = 25238.4474 1-4 EEL = 341151.2120 VDWAALS = 231033.8409 EELEC = -2880886.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 65741.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644660.6058 EKtot = 487920.5080 EPtot = -2132581.1138 BOND = 20363.5479 ANGLE = 54233.5336 DIHED = 76319.3029 1-4 NB = 25320.9560 1-4 EEL = 341031.8500 VDWAALS = 231158.6723 EELEC = -2881008.9766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 65742.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644664.2145 EKtot = 488098.9781 EPtot = -2132763.1927 BOND = 20401.5211 ANGLE = 54003.3085 DIHED = 76386.9552 1-4 NB = 25157.7160 1-4 EEL = 340966.9362 VDWAALS = 230417.3897 EELEC = -2880097.0193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 65743.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644658.7290 EKtot = 487950.0511 EPtot = -2132608.7801 BOND = 20452.0914 ANGLE = 54131.3535 DIHED = 76272.8753 1-4 NB = 25089.4980 1-4 EEL = 341016.1915 VDWAALS = 230496.4517 EELEC = -2880067.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 65744.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644664.0113 EKtot = 488030.1939 EPtot = -2132694.2052 BOND = 20393.0774 ANGLE = 53981.0754 DIHED = 76355.7180 1-4 NB = 25228.5923 1-4 EEL = 341362.9997 VDWAALS = 231349.3704 EELEC = -2881365.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 65745.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644659.3908 EKtot = 487637.8048 EPtot = -2132297.1956 BOND = 20570.0894 ANGLE = 53861.2656 DIHED = 76275.0100 1-4 NB = 25136.9464 1-4 EEL = 341008.1200 VDWAALS = 230556.5186 EELEC = -2879705.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 65746.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644662.6898 EKtot = 487112.4402 EPtot = -2131775.1300 BOND = 20349.5511 ANGLE = 54276.0703 DIHED = 76392.9896 1-4 NB = 25225.4877 1-4 EEL = 341385.2085 VDWAALS = 230712.2395 EELEC = -2880116.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 65747.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644665.4357 EKtot = 487278.1026 EPtot = -2131943.5383 BOND = 20283.4701 ANGLE = 54286.6430 DIHED = 76463.0406 1-4 NB = 25281.9424 1-4 EEL = 341316.4715 VDWAALS = 229988.7247 EELEC = -2879563.8305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 65748.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644667.0222 EKtot = 487817.9630 EPtot = -2132484.9852 BOND = 20312.3702 ANGLE = 54493.8564 DIHED = 76327.5009 1-4 NB = 25223.4135 1-4 EEL = 341284.2520 VDWAALS = 230220.9803 EELEC = -2880347.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 65749.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644666.6878 EKtot = 488153.4579 EPtot = -2132820.1457 BOND = 20651.1422 ANGLE = 53810.5743 DIHED = 76177.5877 1-4 NB = 25355.3081 1-4 EEL = 341131.8362 VDWAALS = 230133.1776 EELEC = -2880079.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 65750.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644664.6621 EKtot = 487309.0424 EPtot = -2131973.7044 BOND = 20437.3843 ANGLE = 54455.8542 DIHED = 76219.1889 1-4 NB = 25239.2773 1-4 EEL = 341315.9848 VDWAALS = 229642.4189 EELEC = -2879283.8127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 65751.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644659.1953 EKtot = 487386.5683 EPtot = -2132045.7636 BOND = 20449.8144 ANGLE = 54352.4900 DIHED = 76388.3016 1-4 NB = 25271.8265 1-4 EEL = 341138.7109 VDWAALS = 229088.4491 EELEC = -2878735.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 65752.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644662.9647 EKtot = 487539.1020 EPtot = -2132202.0667 BOND = 20515.7488 ANGLE = 54239.6536 DIHED = 76412.7657 1-4 NB = 25373.9724 1-4 EEL = 340858.8819 VDWAALS = 230226.2928 EELEC = -2879829.3819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 65753.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644663.6581 EKtot = 488079.2272 EPtot = -2132742.8853 BOND = 20319.4370 ANGLE = 54280.6533 DIHED = 76452.6823 1-4 NB = 25364.5624 1-4 EEL = 341470.9550 VDWAALS = 230771.4817 EELEC = -2881402.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 65754.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644657.3710 EKtot = 487384.7492 EPtot = -2132042.1202 BOND = 20563.1689 ANGLE = 54379.7916 DIHED = 76135.6678 1-4 NB = 25246.1798 1-4 EEL = 341187.3939 VDWAALS = 230971.5463 EELEC = -2880525.8685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 65755.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644661.4121 EKtot = 487432.1600 EPtot = -2132093.5721 BOND = 20433.7162 ANGLE = 54229.1992 DIHED = 76267.4993 1-4 NB = 25192.9549 1-4 EEL = 341047.6471 VDWAALS = 230867.7116 EELEC = -2880132.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 65756.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644661.9382 EKtot = 487850.5717 EPtot = -2132512.5099 BOND = 20432.6337 ANGLE = 54081.6960 DIHED = 76284.6308 1-4 NB = 25289.0200 1-4 EEL = 341312.4196 VDWAALS = 230518.6816 EELEC = -2880431.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 65757.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644657.3973 EKtot = 487723.5913 EPtot = -2132380.9886 BOND = 20590.9735 ANGLE = 54204.6822 DIHED = 76306.5051 1-4 NB = 25228.6377 1-4 EEL = 341271.3645 VDWAALS = 231510.0271 EELEC = -2881493.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 65758.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644659.6420 EKtot = 487346.7599 EPtot = -2132006.4018 BOND = 20564.0291 ANGLE = 54205.0720 DIHED = 76261.0987 1-4 NB = 25337.5270 1-4 EEL = 341466.8001 VDWAALS = 229906.1817 EELEC = -2879747.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 65759.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644662.2217 EKtot = 487812.0230 EPtot = -2132474.2447 BOND = 20613.0665 ANGLE = 53977.9346 DIHED = 76306.0679 1-4 NB = 25211.7603 1-4 EEL = 341084.8434 VDWAALS = 230108.6433 EELEC = -2879776.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 65760.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644668.9641 EKtot = 487789.1136 EPtot = -2132458.0777 BOND = 20714.3662 ANGLE = 54188.5683 DIHED = 76332.5181 1-4 NB = 25124.6821 1-4 EEL = 341155.1157 VDWAALS = 230753.6044 EELEC = -2880726.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 65761.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644665.6429 EKtot = 487567.0646 EPtot = -2132232.7076 BOND = 20455.2223 ANGLE = 54205.0223 DIHED = 76375.5438 1-4 NB = 25272.8866 1-4 EEL = 341173.3684 VDWAALS = 229850.4635 EELEC = -2879565.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 65762.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644659.9847 EKtot = 488057.3523 EPtot = -2132717.3370 BOND = 20696.5587 ANGLE = 54375.0841 DIHED = 76330.0725 1-4 NB = 25338.1818 1-4 EEL = 340996.2233 VDWAALS = 231413.0730 EELEC = -2881866.5304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 65763.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644657.3409 EKtot = 487427.3968 EPtot = -2132084.7376 BOND = 20609.4917 ANGLE = 54311.2919 DIHED = 76473.2910 1-4 NB = 25242.8688 1-4 EEL = 341120.2899 VDWAALS = 231178.4888 EELEC = -2881020.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 65764.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644659.6378 EKtot = 487486.4143 EPtot = -2132146.0522 BOND = 20565.0635 ANGLE = 54202.3088 DIHED = 76293.4904 1-4 NB = 25355.8689 1-4 EEL = 341328.0544 VDWAALS = 231165.6397 EELEC = -2881056.4779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 65765.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644665.1219 EKtot = 487981.1503 EPtot = -2132646.2721 BOND = 20513.3781 ANGLE = 54058.1326 DIHED = 76466.8989 1-4 NB = 25219.2113 1-4 EEL = 341024.2365 VDWAALS = 230801.8597 EELEC = -2880729.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 65766.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644669.7892 EKtot = 488712.4207 EPtot = -2133382.2099 BOND = 20365.2172 ANGLE = 54200.3994 DIHED = 76146.0019 1-4 NB = 25259.9528 1-4 EEL = 341326.8030 VDWAALS = 230199.4673 EELEC = -2880880.0514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 65767.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644659.3166 EKtot = 488269.8883 EPtot = -2132929.2049 BOND = 20515.7114 ANGLE = 54422.4115 DIHED = 76242.6180 1-4 NB = 25159.0905 1-4 EEL = 341037.6860 VDWAALS = 230963.1718 EELEC = -2881269.8942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 65768.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644657.8558 EKtot = 487570.6038 EPtot = -2132228.4596 BOND = 20634.3495 ANGLE = 54392.1046 DIHED = 76334.5104 1-4 NB = 25185.8228 1-4 EEL = 341006.6921 VDWAALS = 231060.5837 EELEC = -2880842.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 65769.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644661.4506 EKtot = 487406.0471 EPtot = -2132067.4977 BOND = 20638.0012 ANGLE = 54397.4306 DIHED = 76311.3492 1-4 NB = 25228.8496 1-4 EEL = 340966.2024 VDWAALS = 231120.7987 EELEC = -2880730.1295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 65770.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644662.0650 EKtot = 488060.4827 EPtot = -2132722.5477 BOND = 20262.5893 ANGLE = 54682.1452 DIHED = 76237.6078 1-4 NB = 25197.5578 1-4 EEL = 341159.8012 VDWAALS = 230638.3200 EELEC = -2880900.5690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 65771.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644659.4411 EKtot = 487987.1430 EPtot = -2132646.5841 BOND = 20362.5012 ANGLE = 54491.7508 DIHED = 76225.8328 1-4 NB = 25307.7919 1-4 EEL = 341283.3825 VDWAALS = 231824.1837 EELEC = -2882142.0269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 65772.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644660.4513 EKtot = 487899.8621 EPtot = -2132560.3134 BOND = 20372.7269 ANGLE = 54438.2745 DIHED = 76179.3661 1-4 NB = 25243.1611 1-4 EEL = 341092.0690 VDWAALS = 231118.4341 EELEC = -2881004.3450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 65773.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644658.6899 EKtot = 487389.7706 EPtot = -2132048.4605 BOND = 20303.2339 ANGLE = 54537.5385 DIHED = 76472.6437 1-4 NB = 25233.1941 1-4 EEL = 341292.7154 VDWAALS = 229388.3338 EELEC = -2879276.1198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 65774.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644663.9908 EKtot = 487807.8161 EPtot = -2132471.8069 BOND = 20453.9055 ANGLE = 54416.0424 DIHED = 76494.0033 1-4 NB = 25313.2914 1-4 EEL = 341079.1393 VDWAALS = 229803.7592 EELEC = -2880031.9482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 65775.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644657.5260 EKtot = 487360.1787 EPtot = -2132017.7047 BOND = 20497.1327 ANGLE = 54045.1273 DIHED = 76497.4663 1-4 NB = 25277.0310 1-4 EEL = 341355.9871 VDWAALS = 231593.8383 EELEC = -2881284.2875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 65776.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644661.8290 EKtot = 488237.1611 EPtot = -2132898.9901 BOND = 20533.2951 ANGLE = 54287.0062 DIHED = 76421.5557 1-4 NB = 25422.0919 1-4 EEL = 341259.1556 VDWAALS = 231006.4300 EELEC = -2881828.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 65777.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644667.0631 EKtot = 487844.2437 EPtot = -2132511.3068 BOND = 20331.3793 ANGLE = 54299.6108 DIHED = 76105.9737 1-4 NB = 25435.4324 1-4 EEL = 341388.6788 VDWAALS = 231004.3189 EELEC = -2881076.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 65778.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644654.2637 EKtot = 487287.9245 EPtot = -2131942.1881 BOND = 20296.9051 ANGLE = 54626.7230 DIHED = 76308.5391 1-4 NB = 25290.1013 1-4 EEL = 341194.3901 VDWAALS = 229831.0393 EELEC = -2879489.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 65779.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644656.0763 EKtot = 487116.9541 EPtot = -2131773.0304 BOND = 20526.4556 ANGLE = 54258.9658 DIHED = 76373.1519 1-4 NB = 25260.4004 1-4 EEL = 341146.8382 VDWAALS = 230126.1894 EELEC = -2879465.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 65780.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644657.1481 EKtot = 487589.0538 EPtot = -2132246.2019 BOND = 20477.6186 ANGLE = 54398.0356 DIHED = 76197.5355 1-4 NB = 25340.1448 1-4 EEL = 341174.2530 VDWAALS = 230215.4831 EELEC = -2880049.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 65781.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644659.5118 EKtot = 487390.5597 EPtot = -2132050.0716 BOND = 20349.5615 ANGLE = 54236.5782 DIHED = 76244.3455 1-4 NB = 25323.6731 1-4 EEL = 341341.8882 VDWAALS = 230807.6734 EELEC = -2880353.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 65782.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644660.2992 EKtot = 486954.9698 EPtot = -2131615.2690 BOND = 20339.7874 ANGLE = 54325.4239 DIHED = 76290.9496 1-4 NB = 25289.7055 1-4 EEL = 341328.5764 VDWAALS = 231506.6139 EELEC = -2880696.3257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 65783.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644664.0052 EKtot = 487555.4880 EPtot = -2132219.4932 BOND = 20507.9865 ANGLE = 54344.6525 DIHED = 76239.5655 1-4 NB = 25341.7406 1-4 EEL = 341264.0576 VDWAALS = 230582.9594 EELEC = -2880500.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 65784.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644662.3156 EKtot = 487267.1797 EPtot = -2131929.4953 BOND = 20429.9019 ANGLE = 54331.3871 DIHED = 76276.2279 1-4 NB = 25314.6671 1-4 EEL = 341290.4013 VDWAALS = 230019.9742 EELEC = -2879592.0548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 65785.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644663.2626 EKtot = 488108.6498 EPtot = -2132771.9124 BOND = 20499.6989 ANGLE = 54395.5869 DIHED = 76301.6512 1-4 NB = 25273.3314 1-4 EEL = 341280.2982 VDWAALS = 231207.6209 EELEC = -2881730.0998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 65786.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644674.7659 EKtot = 488377.0136 EPtot = -2133051.7795 BOND = 20422.7230 ANGLE = 54174.3126 DIHED = 76374.9372 1-4 NB = 25263.6501 1-4 EEL = 341145.6700 VDWAALS = 230391.4701 EELEC = -2880824.5425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 65787.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644667.4389 EKtot = 487689.7958 EPtot = -2132357.2347 BOND = 20260.9993 ANGLE = 54372.2750 DIHED = 76208.0187 1-4 NB = 25288.5525 1-4 EEL = 341228.0745 VDWAALS = 231880.4100 EELEC = -2881595.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 65788.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644664.5930 EKtot = 487189.6313 EPtot = -2131854.2243 BOND = 20349.5259 ANGLE = 54445.4636 DIHED = 76223.4289 1-4 NB = 25375.7366 1-4 EEL = 341212.5371 VDWAALS = 230402.0191 EELEC = -2879862.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 65789.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644660.5491 EKtot = 488070.2437 EPtot = -2132730.7927 BOND = 20443.9952 ANGLE = 54572.1526 DIHED = 76237.3310 1-4 NB = 25279.0739 1-4 EEL = 341218.5851 VDWAALS = 230887.1757 EELEC = -2881369.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 65790.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644660.1765 EKtot = 486803.0837 EPtot = -2131463.2602 BOND = 20323.7584 ANGLE = 54587.5438 DIHED = 76329.6893 1-4 NB = 25358.8702 1-4 EEL = 341279.3503 VDWAALS = 230602.2934 EELEC = -2879944.7656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 65791.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644662.6053 EKtot = 487841.7813 EPtot = -2132504.3866 BOND = 20489.0009 ANGLE = 54386.6587 DIHED = 76185.2603 1-4 NB = 25325.2628 1-4 EEL = 341396.8418 VDWAALS = 232506.7454 EELEC = -2882794.1565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 65792.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644665.2501 EKtot = 487871.8368 EPtot = -2132537.0869 BOND = 20524.4384 ANGLE = 54622.4439 DIHED = 76205.2295 1-4 NB = 25157.6083 1-4 EEL = 341228.7132 VDWAALS = 230635.8606 EELEC = -2880911.3809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 65793.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644660.3981 EKtot = 487193.1353 EPtot = -2131853.5334 BOND = 20571.3520 ANGLE = 54288.1614 DIHED = 76220.6890 1-4 NB = 25258.6718 1-4 EEL = 341181.6715 VDWAALS = 231117.5822 EELEC = -2880491.6612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 65794.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644656.2355 EKtot = 488317.9474 EPtot = -2132974.1829 BOND = 20562.4961 ANGLE = 54806.6466 DIHED = 76418.7630 1-4 NB = 25167.5817 1-4 EEL = 340927.8686 VDWAALS = 230592.7860 EELEC = -2881450.3249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 65795.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644657.4241 EKtot = 487067.9320 EPtot = -2131725.3561 BOND = 20601.8657 ANGLE = 54374.2016 DIHED = 76315.8027 1-4 NB = 25294.2937 1-4 EEL = 341096.3077 VDWAALS = 230885.2201 EELEC = -2880293.0475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 65796.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644657.5126 EKtot = 487290.3761 EPtot = -2131947.8887 BOND = 20308.2127 ANGLE = 54432.2395 DIHED = 76375.4884 1-4 NB = 25275.6362 1-4 EEL = 341178.9806 VDWAALS = 230124.2667 EELEC = -2879642.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 65797.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644663.5269 EKtot = 487415.9488 EPtot = -2132079.4757 BOND = 20327.2623 ANGLE = 54325.9312 DIHED = 76315.7298 1-4 NB = 25397.1809 1-4 EEL = 341263.9181 VDWAALS = 230773.9651 EELEC = -2880483.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 65798.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644662.7989 EKtot = 488256.5804 EPtot = -2132919.3793 BOND = 20340.1951 ANGLE = 54219.2855 DIHED = 76309.4666 1-4 NB = 25284.6607 1-4 EEL = 341210.3255 VDWAALS = 230276.0504 EELEC = -2880559.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 65799.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644663.5613 EKtot = 487550.1903 EPtot = -2132213.7516 BOND = 20582.5571 ANGLE = 54108.0429 DIHED = 76572.2048 1-4 NB = 25341.4346 1-4 EEL = 341268.9107 VDWAALS = 231674.6820 EELEC = -2881761.5837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 65800.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644663.4340 EKtot = 487851.3407 EPtot = -2132514.7748 BOND = 20521.5977 ANGLE = 54296.3013 DIHED = 76436.0884 1-4 NB = 25234.5064 1-4 EEL = 340979.8681 VDWAALS = 231524.5986 EELEC = -2881507.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 65801.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644662.1233 EKtot = 487515.8617 EPtot = -2132177.9850 BOND = 20422.1535 ANGLE = 54235.0484 DIHED = 76309.6756 1-4 NB = 25290.3053 1-4 EEL = 341224.0473 VDWAALS = 231512.6011 EELEC = -2881171.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 65802.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644657.1199 EKtot = 487810.9546 EPtot = -2132468.0745 BOND = 20646.8624 ANGLE = 54294.3628 DIHED = 76402.7123 1-4 NB = 25211.8747 1-4 EEL = 340794.3572 VDWAALS = 229439.7631 EELEC = -2879258.0069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 65803.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644656.7054 EKtot = 487340.9729 EPtot = -2131997.6784 BOND = 20590.8291 ANGLE = 54444.6436 DIHED = 76398.1650 1-4 NB = 25108.5944 1-4 EEL = 340787.1539 VDWAALS = 230870.2612 EELEC = -2880197.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 65804.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644667.3283 EKtot = 488029.5466 EPtot = -2132696.8749 BOND = 20266.1345 ANGLE = 54230.9297 DIHED = 76450.2537 1-4 NB = 25268.8128 1-4 EEL = 340937.5202 VDWAALS = 231321.6139 EELEC = -2881172.1397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 65805.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644654.5207 EKtot = 487688.8644 EPtot = -2132343.3851 BOND = 20491.7000 ANGLE = 54399.5390 DIHED = 76444.4198 1-4 NB = 25308.3507 1-4 EEL = 341256.5123 VDWAALS = 230850.4670 EELEC = -2881094.3738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 65806.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644659.7072 EKtot = 487712.6728 EPtot = -2132372.3801 BOND = 20281.4603 ANGLE = 54276.8695 DIHED = 76102.2654 1-4 NB = 25230.9675 1-4 EEL = 341362.6552 VDWAALS = 229920.6817 EELEC = -2879547.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 65807.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644657.8282 EKtot = 487596.2092 EPtot = -2132254.0374 BOND = 20660.0697 ANGLE = 54047.5022 DIHED = 76284.9539 1-4 NB = 25210.7448 1-4 EEL = 341359.6650 VDWAALS = 230332.4001 EELEC = -2880149.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 65808.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644666.8388 EKtot = 488078.7573 EPtot = -2132745.5960 BOND = 20678.7301 ANGLE = 53998.4981 DIHED = 76206.6018 1-4 NB = 25189.0051 1-4 EEL = 341229.0660 VDWAALS = 231200.7082 EELEC = -2881248.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 65809.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644662.2016 EKtot = 487293.2235 EPtot = -2131955.4251 BOND = 20484.9466 ANGLE = 54162.6535 DIHED = 76316.4171 1-4 NB = 25233.8263 1-4 EEL = 341059.1224 VDWAALS = 231427.3010 EELEC = -2880639.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 65810.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644656.7623 EKtot = 487699.7481 EPtot = -2132356.5104 BOND = 20533.7792 ANGLE = 54539.9449 DIHED = 76249.6372 1-4 NB = 25250.7342 1-4 EEL = 341023.8833 VDWAALS = 230459.2992 EELEC = -2880413.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 65811.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644658.6178 EKtot = 488135.7451 EPtot = -2132794.3629 BOND = 20448.3098 ANGLE = 54513.2808 DIHED = 76129.1772 1-4 NB = 25280.0553 1-4 EEL = 341182.9684 VDWAALS = 231165.5943 EELEC = -2881513.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 65812.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644659.6987 EKtot = 487935.5162 EPtot = -2132595.2149 BOND = 20473.4615 ANGLE = 54221.3050 DIHED = 76268.5058 1-4 NB = 25230.7988 1-4 EEL = 341562.9957 VDWAALS = 230444.6195 EELEC = -2880796.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 65813.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644660.2125 EKtot = 487725.7589 EPtot = -2132385.9713 BOND = 20363.8889 ANGLE = 54307.7532 DIHED = 76428.2423 1-4 NB = 25370.3082 1-4 EEL = 341458.6010 VDWAALS = 229624.8718 EELEC = -2879939.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 65814.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644662.9323 EKtot = 487347.8672 EPtot = -2132010.7995 BOND = 20474.8243 ANGLE = 54437.0753 DIHED = 76374.1124 1-4 NB = 25200.1682 1-4 EEL = 341384.2862 VDWAALS = 230280.3978 EELEC = -2880161.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 65815.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644660.0196 EKtot = 487022.0657 EPtot = -2131682.0853 BOND = 20463.3854 ANGLE = 54283.4921 DIHED = 76200.7337 1-4 NB = 25272.2234 1-4 EEL = 341400.4362 VDWAALS = 229519.3721 EELEC = -2878821.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 65816.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644662.4583 EKtot = 487683.7797 EPtot = -2132346.2380 BOND = 20558.4245 ANGLE = 54229.4087 DIHED = 76412.0749 1-4 NB = 25122.6731 1-4 EEL = 341353.5823 VDWAALS = 230337.9818 EELEC = -2880360.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 65817.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644661.5247 EKtot = 487693.9683 EPtot = -2132355.4931 BOND = 20494.1548 ANGLE = 54321.8756 DIHED = 76311.6254 1-4 NB = 25278.4494 1-4 EEL = 341019.2594 VDWAALS = 230243.0836 EELEC = -2880023.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 65818.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644657.9191 EKtot = 487660.6517 EPtot = -2132318.5708 BOND = 20486.9355 ANGLE = 54360.0809 DIHED = 76371.8172 1-4 NB = 25140.7721 1-4 EEL = 341163.7336 VDWAALS = 230533.9993 EELEC = -2880375.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 65819.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644657.6325 EKtot = 487235.5101 EPtot = -2131893.1426 BOND = 20540.8039 ANGLE = 54216.8264 DIHED = 76327.5547 1-4 NB = 25248.0687 1-4 EEL = 340897.5964 VDWAALS = 230210.5204 EELEC = -2879334.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 65820.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644665.3174 EKtot = 487705.5893 EPtot = -2132370.9067 BOND = 20279.3469 ANGLE = 54253.7817 DIHED = 76054.1526 1-4 NB = 25301.2636 1-4 EEL = 341455.5315 VDWAALS = 231491.9614 EELEC = -2881206.9444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 65821.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644660.6511 EKtot = 487430.0347 EPtot = -2132090.6858 BOND = 20454.9216 ANGLE = 54050.9513 DIHED = 76297.4089 1-4 NB = 25298.6520 1-4 EEL = 341155.7655 VDWAALS = 230925.7603 EELEC = -2880274.1454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 65822.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644656.8812 EKtot = 488042.2477 EPtot = -2132699.1289 BOND = 20567.9881 ANGLE = 54207.0246 DIHED = 76260.5623 1-4 NB = 25168.3343 1-4 EEL = 341179.5018 VDWAALS = 231935.2301 EELEC = -2882017.7701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 65823.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644661.7357 EKtot = 487443.6459 EPtot = -2132105.3817 BOND = 20488.0665 ANGLE = 54307.6093 DIHED = 76266.4896 1-4 NB = 25245.6139 1-4 EEL = 340931.1038 VDWAALS = 230157.9598 EELEC = -2879502.2246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 65824.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644661.8516 EKtot = 488023.5662 EPtot = -2132685.4178 BOND = 20540.0503 ANGLE = 54105.9870 DIHED = 76304.3665 1-4 NB = 25145.1623 1-4 EEL = 340937.4407 VDWAALS = 230359.3645 EELEC = -2880077.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 65825.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644650.9584 EKtot = 487085.0790 EPtot = -2131736.0374 BOND = 20432.6886 ANGLE = 54401.6172 DIHED = 76179.8339 1-4 NB = 25255.4620 1-4 EEL = 340906.7068 VDWAALS = 230830.8372 EELEC = -2879743.1831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 65826.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644657.1077 EKtot = 487404.9064 EPtot = -2132062.0142 BOND = 20266.8016 ANGLE = 54205.7801 DIHED = 76360.8968 1-4 NB = 25325.4550 1-4 EEL = 341320.2079 VDWAALS = 230900.4825 EELEC = -2880441.6382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 65827.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644658.1747 EKtot = 487278.9999 EPtot = -2131937.1746 BOND = 20450.1496 ANGLE = 53787.1529 DIHED = 76345.3308 1-4 NB = 25267.8810 1-4 EEL = 341235.5038 VDWAALS = 231936.6564 EELEC = -2880959.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 65828.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644660.9977 EKtot = 488091.7977 EPtot = -2132752.7954 BOND = 20265.8310 ANGLE = 54269.1331 DIHED = 76209.8072 1-4 NB = 25156.6868 1-4 EEL = 341200.8258 VDWAALS = 231627.8464 EELEC = -2881482.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 65829.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644665.1092 EKtot = 488022.4750 EPtot = -2132687.5841 BOND = 20249.5558 ANGLE = 54120.5003 DIHED = 76268.0796 1-4 NB = 25275.4974 1-4 EEL = 341521.9426 VDWAALS = 231548.5927 EELEC = -2881671.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 65830.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644661.9791 EKtot = 488529.4486 EPtot = -2133191.4277 BOND = 20459.4682 ANGLE = 54045.7965 DIHED = 76297.5355 1-4 NB = 25298.1059 1-4 EEL = 341552.1718 VDWAALS = 230076.2037 EELEC = -2880920.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 65831.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644662.1095 EKtot = 487511.9128 EPtot = -2132174.0223 BOND = 20649.4887 ANGLE = 54203.4174 DIHED = 76383.6227 1-4 NB = 25184.6829 1-4 EEL = 340917.2320 VDWAALS = 230636.5089 EELEC = -2880148.9749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 65832.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644657.0392 EKtot = 487367.4537 EPtot = -2132024.4929 BOND = 20391.7933 ANGLE = 54352.8937 DIHED = 76400.7650 1-4 NB = 25192.4932 1-4 EEL = 341056.2050 VDWAALS = 231203.7833 EELEC = -2880622.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 65833.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644666.1961 EKtot = 488833.2645 EPtot = -2133499.4605 BOND = 20529.7966 ANGLE = 54130.1302 DIHED = 76459.1860 1-4 NB = 25244.2198 1-4 EEL = 341413.8617 VDWAALS = 230806.1624 EELEC = -2882082.8173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 65834.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644663.5135 EKtot = 488250.4093 EPtot = -2132913.9228 BOND = 20364.4726 ANGLE = 54433.4595 DIHED = 76336.1405 1-4 NB = 25265.5285 1-4 EEL = 341625.4621 VDWAALS = 231094.0321 EELEC = -2882033.0180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 65835.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644664.2012 EKtot = 487414.0103 EPtot = -2132078.2115 BOND = 20564.0311 ANGLE = 53959.9668 DIHED = 76288.2979 1-4 NB = 25235.0827 1-4 EEL = 341254.8647 VDWAALS = 229725.3669 EELEC = -2879105.8217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 65836.000 TEMP(K) = 318.22 PRESS = 0.0 Etot = -1644654.4252 EKtot = 486797.4988 EPtot = -2131451.9240 BOND = 20514.5135 ANGLE = 54241.1871 DIHED = 76265.4002 1-4 NB = 25296.1625 1-4 EEL = 341396.8952 VDWAALS = 231018.0620 EELEC = -2880184.1444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 65837.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644658.4871 EKtot = 487665.6646 EPtot = -2132324.1517 BOND = 20420.5511 ANGLE = 54263.4392 DIHED = 76290.7056 1-4 NB = 25317.8742 1-4 EEL = 341503.9389 VDWAALS = 231423.7319 EELEC = -2881544.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 65838.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644657.1794 EKtot = 488033.9640 EPtot = -2132691.1435 BOND = 20667.4943 ANGLE = 54594.1894 DIHED = 76298.4211 1-4 NB = 25276.3167 1-4 EEL = 341092.7573 VDWAALS = 231441.0543 EELEC = -2882061.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 65839.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644652.7811 EKtot = 487052.8661 EPtot = -2131705.6473 BOND = 20636.8813 ANGLE = 54298.8362 DIHED = 76338.1414 1-4 NB = 25243.0628 1-4 EEL = 340826.8615 VDWAALS = 230910.3540 EELEC = -2879959.7845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 65840.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644657.8438 EKtot = 487638.2654 EPtot = -2132296.1092 BOND = 20251.8654 ANGLE = 54393.5141 DIHED = 76208.9319 1-4 NB = 25190.7245 1-4 EEL = 341279.6967 VDWAALS = 231424.8331 EELEC = -2881045.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 65841.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644661.2242 EKtot = 488260.5916 EPtot = -2132921.8158 BOND = 20415.9144 ANGLE = 54090.5713 DIHED = 76103.7816 1-4 NB = 25302.2993 1-4 EEL = 341478.2384 VDWAALS = 230324.1160 EELEC = -2880636.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 65842.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644659.1831 EKtot = 487635.1751 EPtot = -2132294.3582 BOND = 20842.2518 ANGLE = 54325.7748 DIHED = 76271.2629 1-4 NB = 25184.4837 1-4 EEL = 341055.6502 VDWAALS = 230650.5441 EELEC = -2880624.3256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 65843.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644661.0371 EKtot = 487696.9582 EPtot = -2132357.9953 BOND = 20495.7414 ANGLE = 54323.8405 DIHED = 76244.3906 1-4 NB = 25228.4207 1-4 EEL = 341310.0067 VDWAALS = 229457.9411 EELEC = -2879418.3364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 65844.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644657.6817 EKtot = 487522.5220 EPtot = -2132180.2037 BOND = 20349.1100 ANGLE = 54254.8076 DIHED = 76345.5659 1-4 NB = 25354.8725 1-4 EEL = 341326.9494 VDWAALS = 231036.1629 EELEC = -2880847.6720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 65845.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644661.7989 EKtot = 487437.3372 EPtot = -2132099.1361 BOND = 20231.5673 ANGLE = 54638.4333 DIHED = 76341.3746 1-4 NB = 25330.3140 1-4 EEL = 341144.0759 VDWAALS = 232029.3631 EELEC = -2881814.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 65846.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644660.0859 EKtot = 487664.9980 EPtot = -2132325.0839 BOND = 20546.9689 ANGLE = 54480.9399 DIHED = 76149.3181 1-4 NB = 25172.9359 1-4 EEL = 341193.0344 VDWAALS = 230420.3042 EELEC = -2880288.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 65847.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644658.6519 EKtot = 487507.2026 EPtot = -2132165.8544 BOND = 20390.3201 ANGLE = 54247.8086 DIHED = 76029.2756 1-4 NB = 25287.5737 1-4 EEL = 341354.3044 VDWAALS = 230935.9990 EELEC = -2880411.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 65848.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644656.9372 EKtot = 488043.4141 EPtot = -2132700.3514 BOND = 20303.4271 ANGLE = 54474.0310 DIHED = 76370.8665 1-4 NB = 25236.0743 1-4 EEL = 341508.4639 VDWAALS = 231072.2035 EELEC = -2881665.4177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 65849.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644660.2154 EKtot = 488249.7717 EPtot = -2132909.9871 BOND = 20391.8827 ANGLE = 54580.2131 DIHED = 76255.6612 1-4 NB = 25158.7119 1-4 EEL = 341020.4607 VDWAALS = 230602.8478 EELEC = -2880919.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 65850.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644659.1177 EKtot = 487622.4871 EPtot = -2132281.6048 BOND = 20277.6890 ANGLE = 54327.6029 DIHED = 76254.4396 1-4 NB = 25169.0135 1-4 EEL = 341505.7037 VDWAALS = 230355.7474 EELEC = -2880171.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 65851.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644656.7514 EKtot = 487862.9358 EPtot = -2132519.6872 BOND = 20420.4668 ANGLE = 54507.2174 DIHED = 76384.8777 1-4 NB = 25361.8783 1-4 EEL = 341010.2497 VDWAALS = 231400.8374 EELEC = -2881605.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 65852.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644658.3033 EKtot = 487519.5130 EPtot = -2132177.8163 BOND = 20322.4806 ANGLE = 54324.8590 DIHED = 76302.3255 1-4 NB = 25266.9641 1-4 EEL = 341148.4470 VDWAALS = 230243.3498 EELEC = -2879786.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 65853.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644658.6193 EKtot = 487484.3470 EPtot = -2132142.9664 BOND = 20717.5432 ANGLE = 53919.0986 DIHED = 76265.5239 1-4 NB = 25285.3030 1-4 EEL = 341456.5932 VDWAALS = 231707.1814 EELEC = -2881494.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 65854.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644655.2344 EKtot = 487457.5324 EPtot = -2132112.7668 BOND = 20568.9974 ANGLE = 54141.0660 DIHED = 76332.9616 1-4 NB = 25282.6214 1-4 EEL = 341206.5414 VDWAALS = 230667.5270 EELEC = -2880312.4816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 65855.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644652.7825 EKtot = 487898.7145 EPtot = -2132551.4970 BOND = 20411.5666 ANGLE = 54248.8309 DIHED = 76286.4771 1-4 NB = 25424.0486 1-4 EEL = 341262.8049 VDWAALS = 229564.7629 EELEC = -2879749.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 65856.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644657.1822 EKtot = 487078.5887 EPtot = -2131735.7709 BOND = 20476.3577 ANGLE = 54049.5604 DIHED = 76292.9336 1-4 NB = 25291.3707 1-4 EEL = 341494.9188 VDWAALS = 230559.1824 EELEC = -2879900.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 65857.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644652.4538 EKtot = 488319.1570 EPtot = -2132971.6108 BOND = 20437.2162 ANGLE = 54239.2734 DIHED = 76265.7064 1-4 NB = 25364.6730 1-4 EEL = 341239.9782 VDWAALS = 231274.0191 EELEC = -2881792.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 65858.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644658.8239 EKtot = 487920.6652 EPtot = -2132579.4891 BOND = 20441.3042 ANGLE = 54411.4278 DIHED = 76294.1027 1-4 NB = 25226.7269 1-4 EEL = 341131.3329 VDWAALS = 230901.2346 EELEC = -2880985.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 65859.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644663.1429 EKtot = 488078.6960 EPtot = -2132741.8389 BOND = 20350.5262 ANGLE = 54364.6495 DIHED = 76460.7646 1-4 NB = 25214.3114 1-4 EEL = 341072.3661 VDWAALS = 230652.0644 EELEC = -2880856.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 65860.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644657.8024 EKtot = 487169.5593 EPtot = -2131827.3617 BOND = 20353.7863 ANGLE = 54393.6506 DIHED = 76234.5722 1-4 NB = 25344.5750 1-4 EEL = 341465.7391 VDWAALS = 230555.7404 EELEC = -2880175.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 65861.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644658.0425 EKtot = 487357.3397 EPtot = -2132015.3821 BOND = 20426.1475 ANGLE = 54572.0938 DIHED = 76357.1895 1-4 NB = 25274.1305 1-4 EEL = 341270.8520 VDWAALS = 230667.5311 EELEC = -2880583.3265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 65862.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644664.6530 EKtot = 488127.7564 EPtot = -2132792.4095 BOND = 20503.3553 ANGLE = 54149.7840 DIHED = 76381.5437 1-4 NB = 25219.5641 1-4 EEL = 341377.6870 VDWAALS = 231671.7658 EELEC = -2882096.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 65863.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644659.0702 EKtot = 487189.5394 EPtot = -2131848.6096 BOND = 20641.5320 ANGLE = 54432.3271 DIHED = 76483.6360 1-4 NB = 25239.0726 1-4 EEL = 341155.4698 VDWAALS = 230722.8257 EELEC = -2880523.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 65864.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644661.6442 EKtot = 487603.5532 EPtot = -2132265.1974 BOND = 20414.8297 ANGLE = 54700.0123 DIHED = 76302.0046 1-4 NB = 25263.9369 1-4 EEL = 341250.3666 VDWAALS = 230665.6783 EELEC = -2880862.0259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 65865.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644661.7489 EKtot = 487986.2364 EPtot = -2132647.9854 BOND = 20510.2784 ANGLE = 54301.5083 DIHED = 76520.7765 1-4 NB = 25342.1465 1-4 EEL = 341268.8670 VDWAALS = 229302.3308 EELEC = -2879893.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 65866.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644662.8379 EKtot = 487683.1719 EPtot = -2132346.0098 BOND = 20525.0840 ANGLE = 54560.7261 DIHED = 76344.9382 1-4 NB = 25261.5114 1-4 EEL = 341560.7476 VDWAALS = 230786.7827 EELEC = -2881385.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 65867.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644658.1444 EKtot = 487858.8434 EPtot = -2132516.9878 BOND = 20257.3164 ANGLE = 54499.9871 DIHED = 76564.9762 1-4 NB = 25145.8935 1-4 EEL = 341023.0407 VDWAALS = 230566.6704 EELEC = -2880574.8723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 65868.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644656.5644 EKtot = 487563.1984 EPtot = -2132219.7628 BOND = 20649.6129 ANGLE = 54213.3691 DIHED = 76432.3839 1-4 NB = 25138.9027 1-4 EEL = 341329.3314 VDWAALS = 229428.3326 EELEC = -2879411.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 65869.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644664.3903 EKtot = 487855.1514 EPtot = -2132519.5417 BOND = 20484.8214 ANGLE = 54410.8327 DIHED = 76466.6774 1-4 NB = 25212.5827 1-4 EEL = 340986.1245 VDWAALS = 230467.2866 EELEC = -2880547.8669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 65870.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644661.1518 EKtot = 487595.1277 EPtot = -2132256.2795 BOND = 20758.1058 ANGLE = 54322.5113 DIHED = 76376.1090 1-4 NB = 25249.7287 1-4 EEL = 340986.6571 VDWAALS = 229995.9258 EELEC = -2879945.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 65871.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644660.6295 EKtot = 488277.2905 EPtot = -2132937.9199 BOND = 20464.2964 ANGLE = 54114.7252 DIHED = 76424.4024 1-4 NB = 25261.6639 1-4 EEL = 341382.5585 VDWAALS = 231821.4840 EELEC = -2882407.0504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 65872.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644663.8167 EKtot = 487818.7607 EPtot = -2132482.5774 BOND = 20437.8588 ANGLE = 54425.3445 DIHED = 76506.9973 1-4 NB = 25219.4066 1-4 EEL = 341217.3709 VDWAALS = 230150.6876 EELEC = -2880440.2430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 65873.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644654.6448 EKtot = 488062.5446 EPtot = -2132717.1893 BOND = 20315.5392 ANGLE = 54369.8241 DIHED = 76276.1038 1-4 NB = 25181.8819 1-4 EEL = 341032.4351 VDWAALS = 229676.2329 EELEC = -2879569.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 65874.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644658.9230 EKtot = 487406.8276 EPtot = -2132065.7506 BOND = 20530.1508 ANGLE = 54045.5979 DIHED = 76230.9244 1-4 NB = 25260.5307 1-4 EEL = 341182.2044 VDWAALS = 231072.6678 EELEC = -2880387.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 65875.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644660.1739 EKtot = 487690.9920 EPtot = -2132351.1659 BOND = 20346.0430 ANGLE = 54339.9839 DIHED = 76252.3009 1-4 NB = 25330.8943 1-4 EEL = 341046.8143 VDWAALS = 231243.7324 EELEC = -2880910.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 65876.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644647.8928 EKtot = 487316.8226 EPtot = -2131964.7154 BOND = 20420.9956 ANGLE = 54661.0672 DIHED = 76323.6051 1-4 NB = 25315.0640 1-4 EEL = 341126.0776 VDWAALS = 230456.6177 EELEC = -2880268.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 65877.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644657.6703 EKtot = 487681.4911 EPtot = -2132339.1614 BOND = 20515.5202 ANGLE = 54309.4131 DIHED = 76480.2255 1-4 NB = 25323.7352 1-4 EEL = 341093.8280 VDWAALS = 230156.9253 EELEC = -2880218.8086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 65878.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644658.5847 EKtot = 488015.8612 EPtot = -2132674.4459 BOND = 20512.6701 ANGLE = 54477.7497 DIHED = 76191.6094 1-4 NB = 25198.7761 1-4 EEL = 341273.7102 VDWAALS = 231517.6867 EELEC = -2881846.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 65879.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644663.4344 EKtot = 487620.4325 EPtot = -2132283.8669 BOND = 20775.7646 ANGLE = 54527.0376 DIHED = 76117.9649 1-4 NB = 25203.7176 1-4 EEL = 341081.8271 VDWAALS = 230189.5064 EELEC = -2880179.6851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 65880.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644660.8022 EKtot = 487927.2713 EPtot = -2132588.0735 BOND = 20526.6325 ANGLE = 54302.0798 DIHED = 76383.5284 1-4 NB = 25204.1539 1-4 EEL = 340928.3785 VDWAALS = 229690.0953 EELEC = -2879622.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 65881.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644660.5439 EKtot = 487584.0461 EPtot = -2132244.5899 BOND = 20393.6966 ANGLE = 54314.4725 DIHED = 76271.4269 1-4 NB = 25318.7498 1-4 EEL = 341258.8220 VDWAALS = 229983.5739 EELEC = -2879785.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 65882.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644659.1283 EKtot = 487642.8215 EPtot = -2132301.9499 BOND = 20514.7394 ANGLE = 54336.1726 DIHED = 76133.3034 1-4 NB = 25273.1641 1-4 EEL = 341195.6443 VDWAALS = 230174.5665 EELEC = -2879929.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 65883.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644657.8572 EKtot = 487712.7230 EPtot = -2132370.5802 BOND = 20637.2751 ANGLE = 54447.0788 DIHED = 76226.8467 1-4 NB = 25105.0938 1-4 EEL = 341143.9171 VDWAALS = 231118.9445 EELEC = -2881049.7363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 65884.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644658.0967 EKtot = 487266.0016 EPtot = -2131924.0984 BOND = 20406.4942 ANGLE = 54172.4707 DIHED = 76377.8217 1-4 NB = 25295.1987 1-4 EEL = 341268.9383 VDWAALS = 231051.5845 EELEC = -2880496.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 65885.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644656.0216 EKtot = 488169.0087 EPtot = -2132825.0303 BOND = 20427.3725 ANGLE = 54467.5351 DIHED = 76390.9745 1-4 NB = 25308.8371 1-4 EEL = 340927.4704 VDWAALS = 231387.0289 EELEC = -2881734.2486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 65886.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644656.2782 EKtot = 487164.7194 EPtot = -2131820.9977 BOND = 20813.4160 ANGLE = 54014.2908 DIHED = 76290.4547 1-4 NB = 25229.7727 1-4 EEL = 341259.5623 VDWAALS = 230998.4668 EELEC = -2880426.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 65887.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644658.5687 EKtot = 487802.5031 EPtot = -2132461.0718 BOND = 20412.1098 ANGLE = 54356.8672 DIHED = 76361.6774 1-4 NB = 25307.0507 1-4 EEL = 341381.5201 VDWAALS = 231090.6535 EELEC = -2881370.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 65888.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644658.8850 EKtot = 488100.0118 EPtot = -2132758.8968 BOND = 20507.6228 ANGLE = 54181.8073 DIHED = 76297.5648 1-4 NB = 25251.3473 1-4 EEL = 341232.2681 VDWAALS = 231566.3299 EELEC = -2881795.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 65889.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644660.2174 EKtot = 487590.9083 EPtot = -2132251.1258 BOND = 20427.3874 ANGLE = 54353.8642 DIHED = 76332.9580 1-4 NB = 25369.3424 1-4 EEL = 341484.6202 VDWAALS = 229533.2384 EELEC = -2879752.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 65890.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644656.9002 EKtot = 487485.2965 EPtot = -2132142.1968 BOND = 20495.2646 ANGLE = 54244.0800 DIHED = 76305.0410 1-4 NB = 25258.6650 1-4 EEL = 341323.9177 VDWAALS = 230035.8802 EELEC = -2879805.0453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 65891.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644662.7331 EKtot = 487851.4087 EPtot = -2132514.1418 BOND = 20329.7608 ANGLE = 54175.7473 DIHED = 76340.8474 1-4 NB = 25252.7504 1-4 EEL = 341279.8687 VDWAALS = 231083.6931 EELEC = -2880976.8095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 65892.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644664.4544 EKtot = 488116.8308 EPtot = -2132781.2852 BOND = 20191.8751 ANGLE = 54259.3208 DIHED = 76307.2150 1-4 NB = 25344.9547 1-4 EEL = 341450.0700 VDWAALS = 232191.1016 EELEC = -2882525.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 65893.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644654.0291 EKtot = 487674.3988 EPtot = -2132328.4279 BOND = 20752.7882 ANGLE = 54620.8918 DIHED = 76392.7180 1-4 NB = 25151.4561 1-4 EEL = 340988.6664 VDWAALS = 231702.3193 EELEC = -2881937.2677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 65894.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644661.1233 EKtot = 487969.8708 EPtot = -2132630.9941 BOND = 20295.5203 ANGLE = 54315.2524 DIHED = 76332.2997 1-4 NB = 25262.3824 1-4 EEL = 341306.8149 VDWAALS = 230320.7445 EELEC = -2880464.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 65895.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644662.2538 EKtot = 487800.0960 EPtot = -2132462.3498 BOND = 20368.8357 ANGLE = 54111.9520 DIHED = 76216.2957 1-4 NB = 25248.0324 1-4 EEL = 341529.4567 VDWAALS = 232201.5681 EELEC = -2882138.4903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 65896.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644660.0775 EKtot = 487393.3497 EPtot = -2132053.4272 BOND = 20666.8834 ANGLE = 54239.8395 DIHED = 76264.8985 1-4 NB = 25136.8082 1-4 EEL = 340957.8075 VDWAALS = 229944.6202 EELEC = -2879264.2844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 65897.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644654.5788 EKtot = 488325.4023 EPtot = -2132979.9810 BOND = 20672.2322 ANGLE = 54127.0444 DIHED = 76335.0171 1-4 NB = 25204.9157 1-4 EEL = 341023.2215 VDWAALS = 230204.8727 EELEC = -2880547.2847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 65898.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644658.4721 EKtot = 487205.6910 EPtot = -2131864.1632 BOND = 20488.2971 ANGLE = 54560.3888 DIHED = 76359.3300 1-4 NB = 25156.1268 1-4 EEL = 341014.4542 VDWAALS = 231208.3401 EELEC = -2880651.1001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 65899.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644658.3583 EKtot = 488014.2053 EPtot = -2132672.5637 BOND = 20551.1663 ANGLE = 54282.1400 DIHED = 76268.6004 1-4 NB = 25238.1306 1-4 EEL = 341378.1061 VDWAALS = 230801.1649 EELEC = -2881191.8718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 65900.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644663.4278 EKtot = 488014.5259 EPtot = -2132677.9538 BOND = 20743.4854 ANGLE = 54408.8858 DIHED = 76429.5529 1-4 NB = 25297.6209 1-4 EEL = 341303.1818 VDWAALS = 231258.6817 EELEC = -2882119.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 65900.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644664.1477 EKtot = 487693.5445 EPtot = -2132357.6923 BOND = 20459.4554 ANGLE = 54280.8629 DIHED = 76291.8143 1-4 NB = 25259.8559 1-4 EEL = 341163.4336 VDWAALS = 230576.2435 EELEC = -2880389.3579 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) = 65900.000 TEMP(K) = 0.27 PRESS = 0.0 Etot = 4.6609 EKtot = 418.0440 EPtot = 419.3653 BOND = 128.1517 ANGLE = 173.6462 DIHED = 98.2149 1-4 NB = 70.9850 1-4 EEL = 171.4765 VDWAALS = 707.5770 EELEC = 890.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.9428 Ewald error estimate: 0.1924E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10706.72 23.91 | Nonbond 31970.61 71.41 | Bond 12.14 0.03 | Angle 93.62 0.21 | Dihedral 387.71 0.87 | Shake 815.24 1.82 | RunMD 784.22 1.75 | Other 0.61 0.00 | ------------------------------ | Total 44770.87 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4156.30 9.28 | Build List 1409.96 3.15 | --------------------------------- | Total 5566.27 12.43 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16453.51 36.75 | Exclude Masked 477.07 1.07 | Other 1475.43 3.30 | --------------------------------- | Total 18406.01 41.11 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 501.17 1.12 | Grid Charges 547.09 1.22 | Scalar Sum 1981.74 4.43 | Gradient Sum 943.22 2.11 | FFT 3801.26 8.49 | --------------------------------- | Total 7774.49 17.37 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.66 0.47 | Image Reassign 14.23 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.47 0.50 | Master Setup CPU time: 6.00 seconds | Master NonSetup CPU time: 46788.48 seconds | Master Total CPU time: 46794.48 seconds 13.00 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 46878 seconds | Master Total wall time: 46885 seconds 13.02 hours