------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 11/15/2008 at 17:03:06 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod27.out | INPCRD: 116_1XCK_apo_temp320_prod26.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod27.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod27.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 = 64900.000 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) = 64901.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644675.8875 EKtot = 488474.4869 EPtot = -2133150.3744 BOND = 20387.4623 ANGLE = 53997.4991 DIHED = 76172.0156 1-4 NB = 25331.7947 1-4 EEL = 341224.1618 VDWAALS = 230952.0828 EELEC = -2881215.3907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 64902.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644673.1474 EKtot = 488339.4390 EPtot = -2133012.5864 BOND = 20597.1287 ANGLE = 54047.7400 DIHED = 76152.2326 1-4 NB = 25235.7067 1-4 EEL = 341073.3056 VDWAALS = 232299.6276 EELEC = -2882418.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 64903.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644680.1312 EKtot = 487446.8856 EPtot = -2132127.0168 BOND = 20602.5355 ANGLE = 53913.9211 DIHED = 76312.8865 1-4 NB = 25337.4190 1-4 EEL = 341143.0358 VDWAALS = 230747.1837 EELEC = -2880183.9985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 64904.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644677.3757 EKtot = 487959.4806 EPtot = -2132636.8563 BOND = 20498.8990 ANGLE = 54222.3429 DIHED = 76275.9479 1-4 NB = 25344.2737 1-4 EEL = 340997.3418 VDWAALS = 230517.1234 EELEC = -2880492.7849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 64905.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644676.3648 EKtot = 487609.5281 EPtot = -2132285.8928 BOND = 20603.5178 ANGLE = 54046.4446 DIHED = 76128.0052 1-4 NB = 25141.9438 1-4 EEL = 340946.8694 VDWAALS = 229299.2711 EELEC = -2878451.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 64906.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644677.0289 EKtot = 487644.4645 EPtot = -2132321.4934 BOND = 20400.9602 ANGLE = 54252.7925 DIHED = 76404.6699 1-4 NB = 25323.5942 1-4 EEL = 340893.6555 VDWAALS = 230969.4867 EELEC = -2880566.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 64907.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644675.4564 EKtot = 488075.7928 EPtot = -2132751.2492 BOND = 20579.7519 ANGLE = 54216.7905 DIHED = 76275.6617 1-4 NB = 25277.5198 1-4 EEL = 340995.9592 VDWAALS = 232118.7376 EELEC = -2882215.6699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 64908.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644676.2301 EKtot = 488250.7717 EPtot = -2132927.0017 BOND = 20366.3102 ANGLE = 54092.8950 DIHED = 76287.3598 1-4 NB = 25347.9830 1-4 EEL = 341098.8774 VDWAALS = 230978.3391 EELEC = -2881098.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 64909.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644674.0903 EKtot = 487120.2712 EPtot = -2131794.3615 BOND = 20461.4965 ANGLE = 54080.9339 DIHED = 76245.7800 1-4 NB = 25332.6385 1-4 EEL = 341111.5106 VDWAALS = 231634.8392 EELEC = -2880661.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 64910.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644677.4983 EKtot = 487560.4161 EPtot = -2132237.9144 BOND = 20847.7639 ANGLE = 53917.1076 DIHED = 76401.2636 1-4 NB = 25242.1634 1-4 EEL = 341176.0687 VDWAALS = 230780.6868 EELEC = -2880602.9684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 64911.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644671.0332 EKtot = 487776.4573 EPtot = -2132447.4905 BOND = 20699.4508 ANGLE = 54385.5500 DIHED = 76087.7916 1-4 NB = 25172.5458 1-4 EEL = 340966.5510 VDWAALS = 228950.2280 EELEC = -2878709.6077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 64912.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644672.4196 EKtot = 487501.8640 EPtot = -2132174.2837 BOND = 20688.8555 ANGLE = 54103.1091 DIHED = 76198.9908 1-4 NB = 25247.9759 1-4 EEL = 341284.8813 VDWAALS = 230447.2974 EELEC = -2880145.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 64913.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644674.7101 EKtot = 487495.5279 EPtot = -2132170.2380 BOND = 20321.9115 ANGLE = 54576.7865 DIHED = 76306.9803 1-4 NB = 25400.6992 1-4 EEL = 341340.8704 VDWAALS = 230739.1942 EELEC = -2880856.6800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 64914.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644673.7518 EKtot = 488043.5148 EPtot = -2132717.2666 BOND = 20412.9103 ANGLE = 54418.9061 DIHED = 76407.4939 1-4 NB = 25226.1778 1-4 EEL = 341132.7840 VDWAALS = 230206.3447 EELEC = -2880521.8834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 64915.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644676.7308 EKtot = 487867.8002 EPtot = -2132544.5310 BOND = 20544.8496 ANGLE = 54462.1152 DIHED = 76503.4639 1-4 NB = 25208.7603 1-4 EEL = 341247.6505 VDWAALS = 230688.0094 EELEC = -2881199.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 64916.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644675.9512 EKtot = 488121.6710 EPtot = -2132797.6222 BOND = 20672.2127 ANGLE = 54209.9904 DIHED = 76217.8701 1-4 NB = 25370.5470 1-4 EEL = 341515.1771 VDWAALS = 230136.0354 EELEC = -2880919.4549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 64917.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644672.6531 EKtot = 488031.4663 EPtot = -2132704.1195 BOND = 20533.4120 ANGLE = 54600.1294 DIHED = 76251.7700 1-4 NB = 25259.7271 1-4 EEL = 341021.5999 VDWAALS = 231301.1397 EELEC = -2881671.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 64918.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644674.3849 EKtot = 487616.2446 EPtot = -2132290.6295 BOND = 20463.8220 ANGLE = 54319.8034 DIHED = 76453.8619 1-4 NB = 25288.4995 1-4 EEL = 341302.2112 VDWAALS = 231035.8105 EELEC = -2881154.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 64919.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644675.1375 EKtot = 488021.3988 EPtot = -2132696.5363 BOND = 20458.1265 ANGLE = 54426.6838 DIHED = 76173.9746 1-4 NB = 25245.9245 1-4 EEL = 341136.6347 VDWAALS = 231317.9671 EELEC = -2881455.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 64920.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644674.5845 EKtot = 488105.6485 EPtot = -2132780.2330 BOND = 20432.6122 ANGLE = 54335.9421 DIHED = 76281.7790 1-4 NB = 25362.9697 1-4 EEL = 341298.7077 VDWAALS = 230520.4976 EELEC = -2881012.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 64921.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644671.6178 EKtot = 487297.1766 EPtot = -2131968.7944 BOND = 20682.9763 ANGLE = 54683.1705 DIHED = 76368.9828 1-4 NB = 25266.3166 1-4 EEL = 341248.3125 VDWAALS = 231769.3848 EELEC = -2881987.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 64922.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644676.6464 EKtot = 487685.5787 EPtot = -2132362.2251 BOND = 20422.3200 ANGLE = 54447.9515 DIHED = 76292.3710 1-4 NB = 25353.7558 1-4 EEL = 341516.6918 VDWAALS = 230286.8270 EELEC = -2880682.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 64923.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644673.6232 EKtot = 487659.2291 EPtot = -2132332.8524 BOND = 20443.7225 ANGLE = 54637.8148 DIHED = 76191.1413 1-4 NB = 25405.5094 1-4 EEL = 341253.5838 VDWAALS = 229893.3078 EELEC = -2880157.9321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 64924.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644679.4942 EKtot = 487990.7810 EPtot = -2132670.2751 BOND = 20712.0523 ANGLE = 54258.5630 DIHED = 76233.9583 1-4 NB = 25385.6189 1-4 EEL = 341262.0297 VDWAALS = 230848.6706 EELEC = -2881371.1679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 64925.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644676.3465 EKtot = 487415.0091 EPtot = -2132091.3556 BOND = 20563.3567 ANGLE = 54159.9746 DIHED = 76269.6217 1-4 NB = 25413.9987 1-4 EEL = 341294.0884 VDWAALS = 230786.6676 EELEC = -2880579.0634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 64926.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644680.3236 EKtot = 487929.3589 EPtot = -2132609.6825 BOND = 20562.3442 ANGLE = 54260.0518 DIHED = 76478.6003 1-4 NB = 25366.0612 1-4 EEL = 341232.7100 VDWAALS = 230879.0183 EELEC = -2881388.4683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 64927.000 TEMP(K) = 319.64 PRESS = 0.0 Etot = -1644678.2213 EKtot = 488968.8782 EPtot = -2133647.0994 BOND = 20495.8625 ANGLE = 54329.9081 DIHED = 76237.0773 1-4 NB = 25356.7229 1-4 EEL = 341180.4565 VDWAALS = 229922.6461 EELEC = -2881169.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 64928.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644679.2532 EKtot = 488638.5328 EPtot = -2133317.7860 BOND = 20403.6847 ANGLE = 54520.7233 DIHED = 76326.3484 1-4 NB = 25197.4812 1-4 EEL = 341199.8341 VDWAALS = 230526.9188 EELEC = -2881492.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 64929.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644680.8617 EKtot = 487626.5354 EPtot = -2132307.3970 BOND = 20284.8728 ANGLE = 54488.7452 DIHED = 76250.3046 1-4 NB = 25315.3907 1-4 EEL = 341233.6175 VDWAALS = 231402.6315 EELEC = -2881282.9593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 64930.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644677.3205 EKtot = 487159.9304 EPtot = -2131837.2509 BOND = 20567.0427 ANGLE = 54266.3558 DIHED = 76360.5223 1-4 NB = 25239.4914 1-4 EEL = 341369.5461 VDWAALS = 231253.8286 EELEC = -2880894.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 64931.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644683.2393 EKtot = 487707.6217 EPtot = -2132390.8609 BOND = 20359.9803 ANGLE = 53986.9638 DIHED = 76442.1096 1-4 NB = 25262.8054 1-4 EEL = 341223.0854 VDWAALS = 231099.0837 EELEC = -2880764.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 64932.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644675.5641 EKtot = 487926.3251 EPtot = -2132601.8893 BOND = 20521.7838 ANGLE = 54411.0411 DIHED = 76307.8491 1-4 NB = 25295.3506 1-4 EEL = 341431.0148 VDWAALS = 229752.4980 EELEC = -2880321.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 64933.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644676.9888 EKtot = 487741.4671 EPtot = -2132418.4559 BOND = 20457.1500 ANGLE = 54541.2322 DIHED = 76299.3954 1-4 NB = 25365.9045 1-4 EEL = 341107.0551 VDWAALS = 230366.8680 EELEC = -2880556.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 64934.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644675.5223 EKtot = 486922.6396 EPtot = -2131598.1619 BOND = 20593.3530 ANGLE = 54402.0350 DIHED = 76324.0940 1-4 NB = 25439.2156 1-4 EEL = 341232.5526 VDWAALS = 230567.7350 EELEC = -2880157.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 64935.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644676.9495 EKtot = 488092.2598 EPtot = -2132769.2092 BOND = 20649.8778 ANGLE = 54279.8808 DIHED = 76307.0266 1-4 NB = 25071.1413 1-4 EEL = 341045.3239 VDWAALS = 231681.7640 EELEC = -2881804.2235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 64936.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644671.6977 EKtot = 487401.6224 EPtot = -2132073.3201 BOND = 20615.2144 ANGLE = 54222.5557 DIHED = 76314.4537 1-4 NB = 25223.9084 1-4 EEL = 341291.9752 VDWAALS = 231003.1473 EELEC = -2880744.5749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 64937.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644671.9300 EKtot = 487921.0121 EPtot = -2132592.9420 BOND = 20367.3176 ANGLE = 54412.5730 DIHED = 76411.8864 1-4 NB = 25206.9165 1-4 EEL = 341050.6790 VDWAALS = 229872.7504 EELEC = -2879915.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 64938.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644671.9199 EKtot = 487412.4004 EPtot = -2132084.3203 BOND = 20405.1865 ANGLE = 54592.2396 DIHED = 76240.0668 1-4 NB = 25239.9144 1-4 EEL = 340785.5384 VDWAALS = 230929.7115 EELEC = -2880276.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 64939.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644679.6438 EKtot = 488250.1291 EPtot = -2132929.7729 BOND = 20490.0068 ANGLE = 54214.5979 DIHED = 76452.5489 1-4 NB = 25252.4629 1-4 EEL = 341227.1564 VDWAALS = 232066.8719 EELEC = -2882633.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 64940.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644673.7941 EKtot = 487522.8663 EPtot = -2132196.6604 BOND = 20466.9640 ANGLE = 54354.2433 DIHED = 76261.9814 1-4 NB = 25177.0609 1-4 EEL = 341147.5339 VDWAALS = 231015.5585 EELEC = -2880620.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 64941.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644672.4891 EKtot = 487653.6666 EPtot = -2132326.1557 BOND = 20378.9191 ANGLE = 54372.1842 DIHED = 76246.6279 1-4 NB = 25326.4413 1-4 EEL = 341212.5421 VDWAALS = 231708.5392 EELEC = -2881571.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 64942.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644675.2863 EKtot = 486924.2495 EPtot = -2131599.5358 BOND = 20428.9984 ANGLE = 54324.7549 DIHED = 76322.7243 1-4 NB = 25352.1601 1-4 EEL = 341094.1734 VDWAALS = 229955.6283 EELEC = -2879077.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 64943.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644676.4740 EKtot = 487346.5090 EPtot = -2132022.9831 BOND = 20534.1891 ANGLE = 54410.3049 DIHED = 76208.4243 1-4 NB = 25369.6520 1-4 EEL = 341191.9760 VDWAALS = 230384.5516 EELEC = -2880122.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 64944.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644670.7796 EKtot = 487064.9021 EPtot = -2131735.6818 BOND = 20519.8657 ANGLE = 54360.9349 DIHED = 76326.5552 1-4 NB = 25241.1222 1-4 EEL = 340891.1827 VDWAALS = 229364.2315 EELEC = -2878439.5740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 64945.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644675.2131 EKtot = 487975.3670 EPtot = -2132650.5802 BOND = 20183.8500 ANGLE = 54303.0926 DIHED = 76187.5635 1-4 NB = 25332.5597 1-4 EEL = 341350.1572 VDWAALS = 231442.6323 EELEC = -2881450.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 64946.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644673.2374 EKtot = 487741.0177 EPtot = -2132414.2550 BOND = 20503.8085 ANGLE = 54530.0069 DIHED = 76302.0879 1-4 NB = 25287.3091 1-4 EEL = 341059.2827 VDWAALS = 229901.6952 EELEC = -2879998.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 64947.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644672.5352 EKtot = 487469.6181 EPtot = -2132142.1533 BOND = 20384.3301 ANGLE = 54776.0911 DIHED = 76230.3144 1-4 NB = 25328.2375 1-4 EEL = 340885.2860 VDWAALS = 229861.7255 EELEC = -2879608.1378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 64948.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644670.2634 EKtot = 487918.5877 EPtot = -2132588.8511 BOND = 20472.0939 ANGLE = 54453.2603 DIHED = 76269.1621 1-4 NB = 25238.3249 1-4 EEL = 341043.5964 VDWAALS = 231383.4135 EELEC = -2881448.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 64949.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644672.5349 EKtot = 487878.2325 EPtot = -2132550.7674 BOND = 20339.6927 ANGLE = 54237.9436 DIHED = 76310.0272 1-4 NB = 25360.4408 1-4 EEL = 341245.9794 VDWAALS = 230869.7943 EELEC = -2880914.6455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 64950.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644671.9284 EKtot = 487547.6963 EPtot = -2132219.6246 BOND = 20469.6443 ANGLE = 54378.5859 DIHED = 76367.4192 1-4 NB = 25400.3924 1-4 EEL = 341342.2026 VDWAALS = 230285.7371 EELEC = -2880463.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 64951.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644678.5329 EKtot = 488088.2717 EPtot = -2132766.8046 BOND = 20569.2322 ANGLE = 54479.7992 DIHED = 76219.3707 1-4 NB = 25326.6258 1-4 EEL = 341278.1038 VDWAALS = 231967.9956 EELEC = -2882607.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 64952.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644678.5698 EKtot = 488542.1412 EPtot = -2133220.7110 BOND = 20291.9247 ANGLE = 54523.2453 DIHED = 76220.7058 1-4 NB = 25303.9479 1-4 EEL = 341133.8425 VDWAALS = 230957.9086 EELEC = -2881652.2858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 64953.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644669.3778 EKtot = 487078.3384 EPtot = -2131747.7162 BOND = 20647.5914 ANGLE = 54361.9579 DIHED = 76207.1980 1-4 NB = 25244.4278 1-4 EEL = 341213.2245 VDWAALS = 231452.5602 EELEC = -2880874.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 64954.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644682.1853 EKtot = 487663.8268 EPtot = -2132346.0121 BOND = 20359.1634 ANGLE = 54478.7572 DIHED = 76321.9551 1-4 NB = 25429.8589 1-4 EEL = 341063.3886 VDWAALS = 230726.8454 EELEC = -2880725.9808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 64955.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644681.3365 EKtot = 487504.6909 EPtot = -2132186.0274 BOND = 20551.4459 ANGLE = 54497.5189 DIHED = 76376.4931 1-4 NB = 25249.1332 1-4 EEL = 341361.3113 VDWAALS = 231045.7841 EELEC = -2881267.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 64956.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644681.2927 EKtot = 488301.7756 EPtot = -2132983.0682 BOND = 20403.9721 ANGLE = 54451.5534 DIHED = 76225.2167 1-4 NB = 25290.7703 1-4 EEL = 340988.3995 VDWAALS = 229698.2669 EELEC = -2880041.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 64957.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644678.7105 EKtot = 488261.3555 EPtot = -2132940.0660 BOND = 20658.1255 ANGLE = 54372.1037 DIHED = 76338.4733 1-4 NB = 25249.6274 1-4 EEL = 341292.6714 VDWAALS = 229859.1835 EELEC = -2880710.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 64958.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644674.1984 EKtot = 487439.0308 EPtot = -2132113.2293 BOND = 20532.3408 ANGLE = 54170.2056 DIHED = 76238.9088 1-4 NB = 25322.1066 1-4 EEL = 341247.1228 VDWAALS = 231110.8645 EELEC = -2880734.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 64959.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644673.2569 EKtot = 487692.2624 EPtot = -2132365.5193 BOND = 20485.0928 ANGLE = 54465.4467 DIHED = 76278.4218 1-4 NB = 25403.4699 1-4 EEL = 341235.9763 VDWAALS = 230801.3903 EELEC = -2881035.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 64960.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644674.0224 EKtot = 487068.3945 EPtot = -2131742.4169 BOND = 20620.7206 ANGLE = 54351.8412 DIHED = 76215.3835 1-4 NB = 25192.8466 1-4 EEL = 341419.5728 VDWAALS = 230094.6912 EELEC = -2879637.4729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 64961.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644680.1197 EKtot = 488016.9850 EPtot = -2132697.1047 BOND = 20537.6354 ANGLE = 54350.0084 DIHED = 76135.4515 1-4 NB = 25351.1931 1-4 EEL = 341357.3258 VDWAALS = 230059.9313 EELEC = -2880488.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 64962.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644674.2605 EKtot = 487112.0002 EPtot = -2131786.2607 BOND = 20371.2712 ANGLE = 54586.0995 DIHED = 76471.6001 1-4 NB = 25328.8832 1-4 EEL = 341165.5806 VDWAALS = 230275.6627 EELEC = -2879985.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 64963.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644672.7828 EKtot = 487352.0552 EPtot = -2132024.8380 BOND = 20738.9549 ANGLE = 54278.0407 DIHED = 76207.3821 1-4 NB = 25282.6812 1-4 EEL = 341133.5357 VDWAALS = 230127.1266 EELEC = -2879792.5593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 64964.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644676.5639 EKtot = 487641.2355 EPtot = -2132317.7994 BOND = 20653.9823 ANGLE = 54228.0522 DIHED = 76301.1506 1-4 NB = 25205.7423 1-4 EEL = 341190.9927 VDWAALS = 230234.5869 EELEC = -2880132.3064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 64965.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644679.5911 EKtot = 487477.0767 EPtot = -2132156.6679 BOND = 20375.6546 ANGLE = 54353.6725 DIHED = 76273.9453 1-4 NB = 25396.0913 1-4 EEL = 341330.6446 VDWAALS = 230790.1384 EELEC = -2880676.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 64966.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644678.4091 EKtot = 487766.4731 EPtot = -2132444.8823 BOND = 20442.2933 ANGLE = 54132.4544 DIHED = 76320.0828 1-4 NB = 25274.3444 1-4 EEL = 341159.6482 VDWAALS = 230719.0311 EELEC = -2880492.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 64967.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644673.9621 EKtot = 487616.9836 EPtot = -2132290.9456 BOND = 20401.9856 ANGLE = 54467.6440 DIHED = 76336.5070 1-4 NB = 25240.4926 1-4 EEL = 341069.6567 VDWAALS = 230062.7901 EELEC = -2879870.0216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 64968.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644681.9975 EKtot = 488052.0180 EPtot = -2132734.0156 BOND = 20480.8899 ANGLE = 54432.1362 DIHED = 76282.5005 1-4 NB = 25266.7055 1-4 EEL = 341225.5340 VDWAALS = 230346.1774 EELEC = -2880767.9591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 64969.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644686.1765 EKtot = 487260.5080 EPtot = -2131946.6845 BOND = 20363.5348 ANGLE = 54334.5726 DIHED = 76238.2623 1-4 NB = 25184.2701 1-4 EEL = 341322.3450 VDWAALS = 230236.9086 EELEC = -2879626.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 64970.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644681.9115 EKtot = 488596.8306 EPtot = -2133278.7420 BOND = 20516.1815 ANGLE = 54135.3343 DIHED = 76221.7616 1-4 NB = 25262.2423 1-4 EEL = 340968.3288 VDWAALS = 230003.5908 EELEC = -2880386.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 64971.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644675.4505 EKtot = 487968.4023 EPtot = -2132643.8529 BOND = 20616.5567 ANGLE = 54222.9040 DIHED = 76220.3387 1-4 NB = 25163.7446 1-4 EEL = 341189.5764 VDWAALS = 231113.4070 EELEC = -2881170.3803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 64972.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644682.6345 EKtot = 487482.6822 EPtot = -2132165.3167 BOND = 20462.2172 ANGLE = 54397.1597 DIHED = 76399.0043 1-4 NB = 25177.6570 1-4 EEL = 340961.2544 VDWAALS = 229536.2252 EELEC = -2879098.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 64973.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644685.2919 EKtot = 488285.6588 EPtot = -2132970.9507 BOND = 20472.8266 ANGLE = 54426.7719 DIHED = 76326.6365 1-4 NB = 25317.5166 1-4 EEL = 341188.7133 VDWAALS = 230446.5641 EELEC = -2881149.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 64974.000 TEMP(K) = 319.76 PRESS = 0.0 Etot = -1644682.4712 EKtot = 489147.9701 EPtot = -2133830.4412 BOND = 20370.7888 ANGLE = 54448.1495 DIHED = 76441.3139 1-4 NB = 25283.4574 1-4 EEL = 341272.5279 VDWAALS = 229743.5133 EELEC = -2881390.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 64975.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644676.6855 EKtot = 488123.1548 EPtot = -2132799.8403 BOND = 20413.1645 ANGLE = 54324.2353 DIHED = 76263.0476 1-4 NB = 25349.4271 1-4 EEL = 341433.2177 VDWAALS = 230446.2373 EELEC = -2881029.1698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 64976.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644675.3743 EKtot = 487947.3962 EPtot = -2132622.7705 BOND = 20759.4098 ANGLE = 54174.1145 DIHED = 76170.6111 1-4 NB = 25223.7669 1-4 EEL = 341247.8751 VDWAALS = 230334.3031 EELEC = -2880532.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 64977.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644680.2896 EKtot = 488229.5313 EPtot = -2132909.8210 BOND = 20290.7380 ANGLE = 54453.6110 DIHED = 76205.4748 1-4 NB = 25315.5265 1-4 EEL = 341515.4219 VDWAALS = 230393.3347 EELEC = -2881083.9278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 64978.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644676.0080 EKtot = 487645.5982 EPtot = -2132321.6062 BOND = 20498.0946 ANGLE = 54222.3499 DIHED = 76222.3915 1-4 NB = 25344.1579 1-4 EEL = 341325.3155 VDWAALS = 229514.4371 EELEC = -2879448.3528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 64979.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644672.1336 EKtot = 487451.9470 EPtot = -2132124.0806 BOND = 20366.6569 ANGLE = 54597.2079 DIHED = 76452.2703 1-4 NB = 25259.7149 1-4 EEL = 341356.8062 VDWAALS = 230135.7382 EELEC = -2880292.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 64980.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644678.0478 EKtot = 487200.8806 EPtot = -2131878.9284 BOND = 20553.9418 ANGLE = 54397.5938 DIHED = 76225.5621 1-4 NB = 25342.6591 1-4 EEL = 341302.7398 VDWAALS = 231304.4102 EELEC = -2881005.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 64981.000 TEMP(K) = 318.09 PRESS = 0.0 Etot = -1644678.7195 EKtot = 486594.3812 EPtot = -2131273.1007 BOND = 20375.0155 ANGLE = 54706.7013 DIHED = 76277.0642 1-4 NB = 25310.4723 1-4 EEL = 341332.3528 VDWAALS = 231584.6702 EELEC = -2880859.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 64982.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644679.2494 EKtot = 487125.3731 EPtot = -2131804.6225 BOND = 20661.4186 ANGLE = 54225.6186 DIHED = 76231.6994 1-4 NB = 25378.2285 1-4 EEL = 341137.1364 VDWAALS = 229815.4164 EELEC = -2879254.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 64983.000 TEMP(K) = 318.08 PRESS = 0.0 Etot = -1644672.3456 EKtot = 486575.9462 EPtot = -2131248.2918 BOND = 20937.5712 ANGLE = 54347.6182 DIHED = 76279.3224 1-4 NB = 25256.9900 1-4 EEL = 341061.1679 VDWAALS = 231453.1333 EELEC = -2880584.0949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 64984.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644677.3656 EKtot = 487873.1926 EPtot = -2132550.5581 BOND = 20754.7022 ANGLE = 54110.9483 DIHED = 76184.7646 1-4 NB = 25181.6820 1-4 EEL = 341142.4645 VDWAALS = 229911.6600 EELEC = -2879836.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 64985.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644672.6290 EKtot = 487606.2719 EPtot = -2132278.9008 BOND = 20481.2573 ANGLE = 54358.7456 DIHED = 76248.3571 1-4 NB = 25313.0251 1-4 EEL = 341300.9064 VDWAALS = 229922.2720 EELEC = -2879903.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 64986.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644680.9530 EKtot = 488371.6272 EPtot = -2133052.5802 BOND = 20526.3585 ANGLE = 54151.9916 DIHED = 76220.5555 1-4 NB = 25360.7833 1-4 EEL = 341418.9393 VDWAALS = 230761.4366 EELEC = -2881492.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 64987.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644682.0684 EKtot = 488373.8306 EPtot = -2133055.8990 BOND = 20491.7023 ANGLE = 54247.3595 DIHED = 76307.6594 1-4 NB = 25312.3637 1-4 EEL = 341233.3869 VDWAALS = 231370.8178 EELEC = -2882019.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 64988.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644680.2903 EKtot = 487132.6645 EPtot = -2131812.9548 BOND = 20477.3385 ANGLE = 54567.0799 DIHED = 76247.8239 1-4 NB = 25344.4736 1-4 EEL = 341260.3080 VDWAALS = 229831.8473 EELEC = -2879541.8259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 64989.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644674.0969 EKtot = 487489.9074 EPtot = -2132164.0044 BOND = 20529.3507 ANGLE = 54435.1671 DIHED = 76289.3197 1-4 NB = 25286.9012 1-4 EEL = 341140.2677 VDWAALS = 230826.2668 EELEC = -2880671.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 64990.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644677.8518 EKtot = 487229.9869 EPtot = -2131907.8387 BOND = 20583.7169 ANGLE = 54341.4752 DIHED = 76400.2225 1-4 NB = 25307.0520 1-4 EEL = 341255.9080 VDWAALS = 231267.1547 EELEC = -2881063.3680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 64991.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644679.7170 EKtot = 488277.0333 EPtot = -2132956.7503 BOND = 20535.3211 ANGLE = 54358.2457 DIHED = 76150.5480 1-4 NB = 25237.5093 1-4 EEL = 340994.6526 VDWAALS = 229358.6233 EELEC = -2879591.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 64992.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644676.2140 EKtot = 487528.6348 EPtot = -2132204.8488 BOND = 20482.3163 ANGLE = 54362.7367 DIHED = 76534.3025 1-4 NB = 25213.5266 1-4 EEL = 341208.7124 VDWAALS = 231516.0077 EELEC = -2881522.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 64993.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644677.9384 EKtot = 488411.5978 EPtot = -2133089.5362 BOND = 20442.1290 ANGLE = 54280.7971 DIHED = 76282.6376 1-4 NB = 25244.0962 1-4 EEL = 341334.2404 VDWAALS = 231554.6442 EELEC = -2882228.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 64994.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644677.2778 EKtot = 487373.9208 EPtot = -2132051.1986 BOND = 20403.0547 ANGLE = 54288.5201 DIHED = 76188.8292 1-4 NB = 25369.4873 1-4 EEL = 341395.3635 VDWAALS = 230274.4518 EELEC = -2879970.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 64995.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644675.6768 EKtot = 487724.3487 EPtot = -2132400.0255 BOND = 20382.1650 ANGLE = 54685.1040 DIHED = 76045.8551 1-4 NB = 25318.7897 1-4 EEL = 341420.8738 VDWAALS = 231788.9670 EELEC = -2882041.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 64996.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644675.4335 EKtot = 487180.5363 EPtot = -2131855.9698 BOND = 20348.9348 ANGLE = 54530.2525 DIHED = 76210.7102 1-4 NB = 25350.3833 1-4 EEL = 341438.0965 VDWAALS = 230240.7500 EELEC = -2879975.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 64997.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644680.0632 EKtot = 487327.5740 EPtot = -2132007.6372 BOND = 20299.5367 ANGLE = 54441.2839 DIHED = 76378.3432 1-4 NB = 25392.7627 1-4 EEL = 340951.3996 VDWAALS = 230894.8578 EELEC = -2880365.8209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 64998.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644675.8659 EKtot = 487535.8981 EPtot = -2132211.7640 BOND = 20425.4685 ANGLE = 54293.3289 DIHED = 76322.0386 1-4 NB = 25249.8297 1-4 EEL = 341278.5654 VDWAALS = 230175.4957 EELEC = -2879956.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 64999.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644680.5796 EKtot = 487434.4135 EPtot = -2132114.9931 BOND = 20458.7116 ANGLE = 54331.8410 DIHED = 76232.4665 1-4 NB = 25257.9151 1-4 EEL = 341307.7394 VDWAALS = 230346.2535 EELEC = -2880049.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 65000.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644677.0090 EKtot = 487869.4367 EPtot = -2132546.4457 BOND = 20462.3799 ANGLE = 54208.3088 DIHED = 76292.5873 1-4 NB = 25417.7783 1-4 EEL = 341347.3347 VDWAALS = 230346.4870 EELEC = -2880621.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 65001.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644677.0728 EKtot = 487695.9415 EPtot = -2132373.0142 BOND = 20540.4293 ANGLE = 54236.8119 DIHED = 76170.0917 1-4 NB = 25316.1654 1-4 EEL = 341339.2282 VDWAALS = 230489.7449 EELEC = -2880465.4855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 65002.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644681.1581 EKtot = 487611.9535 EPtot = -2132293.1115 BOND = 20262.8167 ANGLE = 54280.6532 DIHED = 76249.3152 1-4 NB = 25328.7859 1-4 EEL = 341208.4100 VDWAALS = 230555.4800 EELEC = -2880178.5724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 65003.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644677.9107 EKtot = 487927.5258 EPtot = -2132605.4365 BOND = 20334.7631 ANGLE = 54205.3903 DIHED = 76165.1883 1-4 NB = 25292.9630 1-4 EEL = 341378.9707 VDWAALS = 230450.9188 EELEC = -2880433.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 65004.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644679.1990 EKtot = 488092.0051 EPtot = -2132771.2041 BOND = 20521.3732 ANGLE = 53886.9980 DIHED = 76364.7922 1-4 NB = 25256.6341 1-4 EEL = 341031.6222 VDWAALS = 231040.7548 EELEC = -2880873.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 65005.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644672.7758 EKtot = 487061.3279 EPtot = -2131734.1037 BOND = 20409.1360 ANGLE = 54273.9054 DIHED = 76461.5136 1-4 NB = 25345.7331 1-4 EEL = 341102.2150 VDWAALS = 230239.0359 EELEC = -2879565.6427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 65006.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644665.9065 EKtot = 487695.4527 EPtot = -2132361.3593 BOND = 20461.8352 ANGLE = 54781.9114 DIHED = 76222.4081 1-4 NB = 25207.3875 1-4 EEL = 341437.2005 VDWAALS = 230596.5117 EELEC = -2881068.6137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 65007.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644671.3826 EKtot = 488373.6788 EPtot = -2133045.0613 BOND = 20380.9654 ANGLE = 54161.9010 DIHED = 76298.6716 1-4 NB = 25141.5238 1-4 EEL = 341139.6823 VDWAALS = 230575.8548 EELEC = -2880743.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 65008.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644678.0734 EKtot = 487503.8904 EPtot = -2132181.9638 BOND = 20306.2342 ANGLE = 54278.6116 DIHED = 76208.7964 1-4 NB = 25298.1100 1-4 EEL = 341415.3858 VDWAALS = 229748.6111 EELEC = -2879437.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 65009.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644667.8596 EKtot = 487712.4434 EPtot = -2132380.3030 BOND = 20496.3752 ANGLE = 54291.8422 DIHED = 76201.3878 1-4 NB = 25216.5002 1-4 EEL = 341536.8960 VDWAALS = 231728.7223 EELEC = -2881852.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 65010.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644671.9402 EKtot = 487629.8803 EPtot = -2132301.8205 BOND = 20538.5272 ANGLE = 54058.7354 DIHED = 76319.6976 1-4 NB = 25391.8448 1-4 EEL = 341576.9426 VDWAALS = 230485.0748 EELEC = -2880672.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 65011.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644672.1125 EKtot = 488023.0811 EPtot = -2132695.1936 BOND = 20308.9592 ANGLE = 54062.8447 DIHED = 76235.8743 1-4 NB = 25320.3432 1-4 EEL = 341707.3493 VDWAALS = 230245.2310 EELEC = -2880575.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 65012.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644675.3128 EKtot = 488444.4829 EPtot = -2133119.7957 BOND = 20259.8484 ANGLE = 54119.8429 DIHED = 76291.9129 1-4 NB = 25393.8822 1-4 EEL = 341356.4598 VDWAALS = 230125.7103 EELEC = -2880667.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 65013.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644669.7523 EKtot = 487702.7067 EPtot = -2132372.4589 BOND = 20668.8006 ANGLE = 54316.2476 DIHED = 76193.7720 1-4 NB = 25293.0922 1-4 EEL = 341332.4815 VDWAALS = 231165.5268 EELEC = -2881342.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 65014.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644672.6883 EKtot = 487755.7760 EPtot = -2132428.4643 BOND = 20608.8886 ANGLE = 54366.3393 DIHED = 76347.0013 1-4 NB = 25138.4090 1-4 EEL = 341002.1199 VDWAALS = 229930.9869 EELEC = -2879822.2092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 65015.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644674.8188 EKtot = 487358.1808 EPtot = -2132032.9995 BOND = 20495.4761 ANGLE = 54174.7009 DIHED = 76180.3514 1-4 NB = 25281.7946 1-4 EEL = 341670.0506 VDWAALS = 231899.6140 EELEC = -2881734.9871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 65016.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644683.5253 EKtot = 487896.5746 EPtot = -2132580.0999 BOND = 20354.3366 ANGLE = 54137.4420 DIHED = 76191.4551 1-4 NB = 25281.5467 1-4 EEL = 341353.2899 VDWAALS = 229836.6720 EELEC = -2879734.8423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 65017.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644674.7425 EKtot = 487846.0702 EPtot = -2132520.8127 BOND = 20509.4442 ANGLE = 54162.8784 DIHED = 76147.5589 1-4 NB = 25210.1650 1-4 EEL = 341279.2344 VDWAALS = 230028.2158 EELEC = -2879858.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 65018.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644676.6346 EKtot = 487870.1756 EPtot = -2132546.8102 BOND = 20285.7865 ANGLE = 54437.9115 DIHED = 76371.3049 1-4 NB = 25224.3964 1-4 EEL = 341275.9117 VDWAALS = 231327.3267 EELEC = -2881469.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 65019.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644678.6016 EKtot = 488082.6070 EPtot = -2132761.2086 BOND = 20438.8976 ANGLE = 54134.6921 DIHED = 76262.1921 1-4 NB = 25335.0748 1-4 EEL = 341112.9938 VDWAALS = 230552.3203 EELEC = -2880597.3792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 65020.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644677.3492 EKtot = 487728.6918 EPtot = -2132406.0410 BOND = 20419.0809 ANGLE = 54240.3414 DIHED = 76162.5316 1-4 NB = 25330.6641 1-4 EEL = 341403.4805 VDWAALS = 230661.9414 EELEC = -2880624.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 65021.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644672.0881 EKtot = 487818.3544 EPtot = -2132490.4425 BOND = 20431.5555 ANGLE = 54228.2180 DIHED = 76111.9265 1-4 NB = 25298.3493 1-4 EEL = 341261.0886 VDWAALS = 230785.2428 EELEC = -2880606.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 65022.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644673.5150 EKtot = 488131.4287 EPtot = -2132804.9438 BOND = 20499.9417 ANGLE = 54470.2480 DIHED = 76086.7142 1-4 NB = 25224.5843 1-4 EEL = 341073.2550 VDWAALS = 230172.8087 EELEC = -2880332.4956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 65023.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644679.0302 EKtot = 488067.1338 EPtot = -2132746.1640 BOND = 20466.4251 ANGLE = 54524.8715 DIHED = 76323.7126 1-4 NB = 25218.4259 1-4 EEL = 341011.2785 VDWAALS = 230717.6135 EELEC = -2881008.4911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 65024.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644682.9703 EKtot = 488013.2571 EPtot = -2132696.2273 BOND = 20469.9043 ANGLE = 54192.8112 DIHED = 76195.1312 1-4 NB = 25206.8558 1-4 EEL = 341153.9518 VDWAALS = 230033.2300 EELEC = -2879948.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 65025.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644676.7449 EKtot = 487866.8697 EPtot = -2132543.6145 BOND = 20558.0102 ANGLE = 54261.7086 DIHED = 76232.5688 1-4 NB = 25224.7601 1-4 EEL = 341204.6874 VDWAALS = 230921.7976 EELEC = -2880947.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 65026.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644679.9139 EKtot = 487315.0774 EPtot = -2131994.9912 BOND = 20376.1661 ANGLE = 54480.9104 DIHED = 76188.6646 1-4 NB = 25436.4018 1-4 EEL = 341273.9856 VDWAALS = 229581.8743 EELEC = -2879332.9942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 65027.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644681.6178 EKtot = 488202.0023 EPtot = -2132883.6201 BOND = 20438.5350 ANGLE = 54112.7322 DIHED = 76222.9254 1-4 NB = 25288.2174 1-4 EEL = 341341.9260 VDWAALS = 230330.2398 EELEC = -2880618.1958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 65028.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644672.4240 EKtot = 487990.0892 EPtot = -2132662.5132 BOND = 20506.8836 ANGLE = 54496.5053 DIHED = 76160.9569 1-4 NB = 25291.2134 1-4 EEL = 341182.7051 VDWAALS = 229690.0513 EELEC = -2879990.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 65029.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644673.3421 EKtot = 487753.0686 EPtot = -2132426.4107 BOND = 20544.3046 ANGLE = 54199.6958 DIHED = 76201.4130 1-4 NB = 25322.4714 1-4 EEL = 341600.9139 VDWAALS = 231932.8877 EELEC = -2882228.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 65030.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644671.6988 EKtot = 487803.2496 EPtot = -2132474.9483 BOND = 20389.3537 ANGLE = 54415.1460 DIHED = 76304.0947 1-4 NB = 25455.6222 1-4 EEL = 341186.0239 VDWAALS = 229694.1384 EELEC = -2879919.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 65031.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644675.1376 EKtot = 487522.9382 EPtot = -2132198.0758 BOND = 20619.5501 ANGLE = 54402.8513 DIHED = 76474.2266 1-4 NB = 25325.2389 1-4 EEL = 340946.9448 VDWAALS = 230838.4899 EELEC = -2880805.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 65032.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644678.2304 EKtot = 487589.9901 EPtot = -2132268.2205 BOND = 20555.3133 ANGLE = 54569.8909 DIHED = 76222.1882 1-4 NB = 25366.8159 1-4 EEL = 341221.0107 VDWAALS = 230962.8228 EELEC = -2881166.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 65033.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644682.9387 EKtot = 487347.2616 EPtot = -2132030.2003 BOND = 20548.6891 ANGLE = 54420.3002 DIHED = 76221.9742 1-4 NB = 25248.6560 1-4 EEL = 341139.7140 VDWAALS = 229540.2802 EELEC = -2879149.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 65034.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644682.4789 EKtot = 488352.7241 EPtot = -2133035.2030 BOND = 20427.1895 ANGLE = 54302.0873 DIHED = 76295.4497 1-4 NB = 25326.7732 1-4 EEL = 341147.9971 VDWAALS = 230157.4082 EELEC = -2880692.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 65035.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644676.0893 EKtot = 487837.5059 EPtot = -2132513.5951 BOND = 20646.7151 ANGLE = 54554.8449 DIHED = 76129.7529 1-4 NB = 25371.8803 1-4 EEL = 341207.6639 VDWAALS = 229937.8436 EELEC = -2880362.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 65036.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644678.3383 EKtot = 487492.4178 EPtot = -2132170.7561 BOND = 20589.2841 ANGLE = 54099.7089 DIHED = 76334.1179 1-4 NB = 25361.2834 1-4 EEL = 341223.5758 VDWAALS = 231488.4905 EELEC = -2881267.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 65037.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644678.4709 EKtot = 487540.4100 EPtot = -2132218.8809 BOND = 20676.7722 ANGLE = 54352.0765 DIHED = 76273.8687 1-4 NB = 25119.5840 1-4 EEL = 340942.6172 VDWAALS = 230983.2670 EELEC = -2880567.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 65038.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644674.7679 EKtot = 487795.7956 EPtot = -2132470.5635 BOND = 20620.4856 ANGLE = 54115.4399 DIHED = 76271.2805 1-4 NB = 25368.0939 1-4 EEL = 341177.9680 VDWAALS = 230308.9554 EELEC = -2880332.7868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 65039.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644678.8911 EKtot = 487860.4274 EPtot = -2132539.3184 BOND = 20532.5630 ANGLE = 54178.1960 DIHED = 76371.4207 1-4 NB = 25306.1581 1-4 EEL = 341239.2316 VDWAALS = 231835.6145 EELEC = -2882002.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 65040.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644675.8019 EKtot = 488129.4397 EPtot = -2132805.2416 BOND = 20573.9698 ANGLE = 54345.0417 DIHED = 76385.9283 1-4 NB = 25268.1915 1-4 EEL = 341267.6958 VDWAALS = 230399.0502 EELEC = -2881045.1190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 65041.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644675.3311 EKtot = 487476.0915 EPtot = -2132151.4227 BOND = 20623.4019 ANGLE = 54421.2077 DIHED = 76442.2244 1-4 NB = 25283.6992 1-4 EEL = 340929.8937 VDWAALS = 231612.9926 EELEC = -2881464.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 65042.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644673.1660 EKtot = 487777.8334 EPtot = -2132450.9994 BOND = 20504.9031 ANGLE = 54243.4893 DIHED = 76516.4904 1-4 NB = 25186.0930 1-4 EEL = 341111.7733 VDWAALS = 231176.7827 EELEC = -2881190.5312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 65043.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644674.3689 EKtot = 487693.5071 EPtot = -2132367.8759 BOND = 20468.2894 ANGLE = 54536.4580 DIHED = 76446.6496 1-4 NB = 25399.7852 1-4 EEL = 341355.3451 VDWAALS = 230245.6862 EELEC = -2880820.0895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 65044.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644676.6511 EKtot = 487012.3479 EPtot = -2131688.9990 BOND = 20510.9742 ANGLE = 53933.0176 DIHED = 76228.0083 1-4 NB = 25392.7738 1-4 EEL = 341320.3826 VDWAALS = 229951.9571 EELEC = -2879026.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 65045.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644672.3861 EKtot = 487121.2717 EPtot = -2131793.6578 BOND = 20629.2632 ANGLE = 54485.0991 DIHED = 76403.3476 1-4 NB = 25252.0917 1-4 EEL = 341408.3618 VDWAALS = 230016.0367 EELEC = -2879987.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 65046.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644678.9038 EKtot = 487690.4844 EPtot = -2132369.3882 BOND = 20295.4291 ANGLE = 54389.7896 DIHED = 76087.5082 1-4 NB = 25346.6273 1-4 EEL = 341072.9760 VDWAALS = 230588.7587 EELEC = -2880150.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 65047.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644672.5810 EKtot = 488180.2354 EPtot = -2132852.8164 BOND = 20661.0364 ANGLE = 54286.6232 DIHED = 76158.6271 1-4 NB = 25389.8436 1-4 EEL = 341336.8658 VDWAALS = 230679.7495 EELEC = -2881365.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 65048.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644669.9048 EKtot = 487588.2914 EPtot = -2132258.1962 BOND = 20614.0763 ANGLE = 54285.4200 DIHED = 76203.1462 1-4 NB = 25260.2358 1-4 EEL = 341212.9611 VDWAALS = 230587.6064 EELEC = -2880421.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 65049.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644674.4876 EKtot = 487763.9862 EPtot = -2132438.4738 BOND = 20456.6516 ANGLE = 54407.0888 DIHED = 76255.1927 1-4 NB = 25310.5012 1-4 EEL = 340802.7284 VDWAALS = 229728.5212 EELEC = -2879399.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 65050.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644675.5262 EKtot = 488040.3205 EPtot = -2132715.8467 BOND = 20737.9725 ANGLE = 53758.3692 DIHED = 76363.0315 1-4 NB = 25324.3494 1-4 EEL = 341150.8148 VDWAALS = 232050.7635 EELEC = -2882101.1476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 65051.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644672.2617 EKtot = 488058.9264 EPtot = -2132731.1882 BOND = 20589.2878 ANGLE = 54408.5512 DIHED = 76065.3230 1-4 NB = 25226.5453 1-4 EEL = 341298.0090 VDWAALS = 231238.1271 EELEC = -2881557.0316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 65052.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644671.7284 EKtot = 488464.2290 EPtot = -2133135.9573 BOND = 20502.5853 ANGLE = 54266.1273 DIHED = 76165.4593 1-4 NB = 25237.4392 1-4 EEL = 341217.6264 VDWAALS = 230932.4385 EELEC = -2881457.6335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 65053.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644671.6646 EKtot = 487469.4830 EPtot = -2132141.1476 BOND = 20698.5455 ANGLE = 54578.8126 DIHED = 76317.8589 1-4 NB = 25148.6021 1-4 EEL = 340979.4042 VDWAALS = 230810.1398 EELEC = -2880674.5107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 65054.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644683.1802 EKtot = 488016.7681 EPtot = -2132699.9483 BOND = 20412.0176 ANGLE = 54097.5940 DIHED = 76312.1904 1-4 NB = 25394.9642 1-4 EEL = 341298.2314 VDWAALS = 229824.5767 EELEC = -2880039.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 65055.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644670.0056 EKtot = 488221.8385 EPtot = -2132891.8441 BOND = 20573.5549 ANGLE = 54743.4578 DIHED = 76276.7784 1-4 NB = 25302.2996 1-4 EEL = 341373.2082 VDWAALS = 231546.7291 EELEC = -2882707.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 65056.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644672.6121 EKtot = 486939.3642 EPtot = -2131611.9763 BOND = 20596.1567 ANGLE = 54498.1645 DIHED = 76235.0962 1-4 NB = 25247.5110 1-4 EEL = 340836.7311 VDWAALS = 229769.0850 EELEC = -2878794.7209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 65057.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644670.1665 EKtot = 487917.2756 EPtot = -2132587.4421 BOND = 20495.1385 ANGLE = 54441.8650 DIHED = 76061.3217 1-4 NB = 25383.5905 1-4 EEL = 341409.8901 VDWAALS = 230219.2837 EELEC = -2880598.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 65058.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644673.4930 EKtot = 487739.6582 EPtot = -2132413.1511 BOND = 20307.8389 ANGLE = 54600.9395 DIHED = 76372.4794 1-4 NB = 25290.2524 1-4 EEL = 341281.2529 VDWAALS = 231141.4288 EELEC = -2881407.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 65059.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644678.6391 EKtot = 487800.5646 EPtot = -2132479.2037 BOND = 20484.1184 ANGLE = 54324.7188 DIHED = 76274.5343 1-4 NB = 25405.8419 1-4 EEL = 341416.7997 VDWAALS = 231070.5037 EELEC = -2881455.7205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 65060.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644672.9073 EKtot = 487633.5675 EPtot = -2132306.4748 BOND = 20663.5549 ANGLE = 54718.0718 DIHED = 76333.6296 1-4 NB = 25251.0769 1-4 EEL = 341164.9548 VDWAALS = 230686.1112 EELEC = -2881123.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 65061.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644682.3744 EKtot = 487723.0437 EPtot = -2132405.4181 BOND = 20219.4364 ANGLE = 54410.9486 DIHED = 76186.0755 1-4 NB = 25436.6753 1-4 EEL = 341379.0375 VDWAALS = 230560.3532 EELEC = -2880597.9447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 65062.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644676.1084 EKtot = 487681.1996 EPtot = -2132357.3080 BOND = 20539.3763 ANGLE = 54126.8163 DIHED = 76131.6261 1-4 NB = 25308.4238 1-4 EEL = 341373.4285 VDWAALS = 231606.1865 EELEC = -2881443.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 65063.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644683.1955 EKtot = 488252.7659 EPtot = -2132935.9614 BOND = 20487.3835 ANGLE = 54292.1284 DIHED = 76414.5501 1-4 NB = 25243.6051 1-4 EEL = 340843.8198 VDWAALS = 230849.1914 EELEC = -2881066.6398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 65064.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644672.3878 EKtot = 487820.6443 EPtot = -2132493.0321 BOND = 20532.6418 ANGLE = 54238.2443 DIHED = 76204.9133 1-4 NB = 25420.1220 1-4 EEL = 341408.4365 VDWAALS = 230485.7089 EELEC = -2880783.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 65065.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644668.2758 EKtot = 486865.1674 EPtot = -2131533.4431 BOND = 20452.7387 ANGLE = 54363.8852 DIHED = 76311.6918 1-4 NB = 25332.0227 1-4 EEL = 341162.4632 VDWAALS = 231265.6304 EELEC = -2880421.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 65066.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644669.0036 EKtot = 487157.2682 EPtot = -2131826.2718 BOND = 20414.1451 ANGLE = 54335.2062 DIHED = 76177.4449 1-4 NB = 25225.0300 1-4 EEL = 341091.7078 VDWAALS = 230640.0893 EELEC = -2879709.8951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 65067.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644673.8993 EKtot = 488568.3431 EPtot = -2133242.2425 BOND = 20522.1611 ANGLE = 54190.1931 DIHED = 76242.9354 1-4 NB = 25242.7343 1-4 EEL = 341384.2669 VDWAALS = 231401.4591 EELEC = -2882225.9925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 65068.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644673.0664 EKtot = 487726.9507 EPtot = -2132400.0171 BOND = 20440.1493 ANGLE = 54515.9689 DIHED = 76441.6239 1-4 NB = 25219.1896 1-4 EEL = 341412.4971 VDWAALS = 231537.4888 EELEC = -2881966.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 65069.000 TEMP(K) = 318.16 PRESS = 0.0 Etot = -1644674.7077 EKtot = 486698.3322 EPtot = -2131373.0399 BOND = 20339.1255 ANGLE = 54453.8206 DIHED = 76434.7083 1-4 NB = 25202.2689 1-4 EEL = 341282.6476 VDWAALS = 229965.1579 EELEC = -2879050.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 65070.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644678.2102 EKtot = 487517.6856 EPtot = -2132195.8958 BOND = 20345.8419 ANGLE = 54134.2530 DIHED = 76169.0708 1-4 NB = 25371.7982 1-4 EEL = 341136.6229 VDWAALS = 230529.1762 EELEC = -2879882.6587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 65071.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644676.6598 EKtot = 487909.8210 EPtot = -2132586.4808 BOND = 20476.5218 ANGLE = 54311.4170 DIHED = 76350.7100 1-4 NB = 25411.5966 1-4 EEL = 341448.7528 VDWAALS = 231049.2094 EELEC = -2881634.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 65072.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644682.1075 EKtot = 488208.3858 EPtot = -2132890.4933 BOND = 20430.2855 ANGLE = 54350.0623 DIHED = 76220.9575 1-4 NB = 25332.3013 1-4 EEL = 340927.7336 VDWAALS = 230445.9358 EELEC = -2880597.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 65073.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644672.6332 EKtot = 487181.3299 EPtot = -2131853.9631 BOND = 20692.3570 ANGLE = 54474.8530 DIHED = 76317.2251 1-4 NB = 25339.1639 1-4 EEL = 341164.3217 VDWAALS = 230669.0411 EELEC = -2880510.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 65074.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644665.6780 EKtot = 487318.4712 EPtot = -2131984.1492 BOND = 20560.3818 ANGLE = 54453.0889 DIHED = 76281.4010 1-4 NB = 25395.1959 1-4 EEL = 341204.9039 VDWAALS = 232220.5974 EELEC = -2882099.7180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 65075.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644672.2790 EKtot = 488014.3830 EPtot = -2132686.6620 BOND = 20686.9877 ANGLE = 54307.6858 DIHED = 76302.2079 1-4 NB = 25207.4653 1-4 EEL = 341231.0694 VDWAALS = 230159.3625 EELEC = -2880581.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 65076.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644671.3763 EKtot = 488346.2578 EPtot = -2133017.6342 BOND = 20534.6120 ANGLE = 54151.9696 DIHED = 76180.1655 1-4 NB = 25409.0225 1-4 EEL = 341478.4326 VDWAALS = 232037.4069 EELEC = -2882809.2433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 65077.000 TEMP(K) = 318.21 PRESS = 0.0 Etot = -1644674.1932 EKtot = 486772.4983 EPtot = -2131446.6915 BOND = 20552.0006 ANGLE = 54095.1985 DIHED = 76292.1898 1-4 NB = 25317.4400 1-4 EEL = 341453.9292 VDWAALS = 229341.0658 EELEC = -2878498.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 65078.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644665.3301 EKtot = 487519.1621 EPtot = -2132184.4923 BOND = 20445.9866 ANGLE = 54456.0528 DIHED = 76306.5258 1-4 NB = 25329.5135 1-4 EEL = 341067.3789 VDWAALS = 231229.1280 EELEC = -2881019.0778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 65079.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644674.2486 EKtot = 487314.4201 EPtot = -2131988.6686 BOND = 20393.8968 ANGLE = 54555.7858 DIHED = 76347.3682 1-4 NB = 25327.3525 1-4 EEL = 341107.4390 VDWAALS = 230705.4256 EELEC = -2880425.9365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 65080.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644676.6545 EKtot = 487720.3358 EPtot = -2132396.9902 BOND = 20652.3891 ANGLE = 54414.8188 DIHED = 76251.3033 1-4 NB = 25378.3959 1-4 EEL = 341306.9055 VDWAALS = 230624.9884 EELEC = -2881025.7910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 65081.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644676.6877 EKtot = 487382.6216 EPtot = -2132059.3093 BOND = 20690.2263 ANGLE = 54757.3310 DIHED = 76369.2601 1-4 NB = 25244.9605 1-4 EEL = 341012.5770 VDWAALS = 231434.5071 EELEC = -2881568.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 65082.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644681.6205 EKtot = 487660.1491 EPtot = -2132341.7695 BOND = 20665.7995 ANGLE = 54312.2949 DIHED = 76271.9841 1-4 NB = 25330.5595 1-4 EEL = 341160.4347 VDWAALS = 230812.8189 EELEC = -2880895.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 65083.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644672.1452 EKtot = 487579.0229 EPtot = -2132251.1681 BOND = 20531.3286 ANGLE = 54626.2283 DIHED = 76331.4260 1-4 NB = 25315.8744 1-4 EEL = 341026.8890 VDWAALS = 230736.8755 EELEC = -2880819.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 65084.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644671.4897 EKtot = 487614.1947 EPtot = -2132285.6844 BOND = 20616.0277 ANGLE = 54364.4492 DIHED = 76364.7395 1-4 NB = 25305.5926 1-4 EEL = 341129.1497 VDWAALS = 230773.7620 EELEC = -2880839.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 65085.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644675.8625 EKtot = 487782.8943 EPtot = -2132458.7568 BOND = 20509.9710 ANGLE = 54298.3920 DIHED = 76304.9746 1-4 NB = 25324.8573 1-4 EEL = 341181.2332 VDWAALS = 230286.6146 EELEC = -2880364.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 65086.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644675.7469 EKtot = 487901.3410 EPtot = -2132577.0879 BOND = 20381.7562 ANGLE = 54409.8291 DIHED = 76294.8232 1-4 NB = 25430.7810 1-4 EEL = 341205.6921 VDWAALS = 230367.2368 EELEC = -2880667.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 65087.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644675.4307 EKtot = 488027.6667 EPtot = -2132703.0973 BOND = 20378.1886 ANGLE = 54291.5321 DIHED = 76162.3548 1-4 NB = 25305.5676 1-4 EEL = 341434.7598 VDWAALS = 230045.8412 EELEC = -2880321.3414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 65088.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644668.2573 EKtot = 487342.3516 EPtot = -2132010.6089 BOND = 20650.2982 ANGLE = 54194.5943 DIHED = 76215.9159 1-4 NB = 25273.4403 1-4 EEL = 341314.0000 VDWAALS = 229648.2034 EELEC = -2879307.0608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 65089.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644671.5186 EKtot = 487425.3040 EPtot = -2132096.8226 BOND = 20546.1546 ANGLE = 54413.0410 DIHED = 76262.1731 1-4 NB = 25273.2595 1-4 EEL = 341153.2143 VDWAALS = 231030.4936 EELEC = -2880775.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 65090.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644676.9167 EKtot = 487366.7174 EPtot = -2132043.6341 BOND = 20510.7208 ANGLE = 54131.6561 DIHED = 76459.8744 1-4 NB = 25248.7092 1-4 EEL = 341152.4416 VDWAALS = 231206.9307 EELEC = -2880753.9669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 65091.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644674.8715 EKtot = 488012.6224 EPtot = -2132687.4939 BOND = 20522.8540 ANGLE = 54346.0622 DIHED = 76230.3696 1-4 NB = 25285.2679 1-4 EEL = 341216.9242 VDWAALS = 230468.4018 EELEC = -2880757.3734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 65092.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644676.4518 EKtot = 487732.3765 EPtot = -2132408.8283 BOND = 20577.0928 ANGLE = 54157.1306 DIHED = 76369.5826 1-4 NB = 25163.6318 1-4 EEL = 341249.6396 VDWAALS = 230078.1049 EELEC = -2880004.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 65093.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644673.9486 EKtot = 488616.9186 EPtot = -2133290.8672 BOND = 20451.2558 ANGLE = 54038.5179 DIHED = 76227.0338 1-4 NB = 25264.3930 1-4 EEL = 341115.8709 VDWAALS = 231437.2604 EELEC = -2881825.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 65094.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644672.4477 EKtot = 487602.0976 EPtot = -2132274.5453 BOND = 20572.5787 ANGLE = 54001.8008 DIHED = 76371.3703 1-4 NB = 25199.0981 1-4 EEL = 341219.5284 VDWAALS = 232293.2986 EELEC = -2881932.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 65095.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644672.0119 EKtot = 487619.4993 EPtot = -2132291.5112 BOND = 20327.1529 ANGLE = 53982.2229 DIHED = 76207.8810 1-4 NB = 25358.4264 1-4 EEL = 341371.3946 VDWAALS = 229817.2431 EELEC = -2879355.8321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 65096.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644673.4281 EKtot = 488313.3348 EPtot = -2132986.7629 BOND = 20608.6311 ANGLE = 54056.6924 DIHED = 76065.8615 1-4 NB = 25378.5512 1-4 EEL = 341486.5067 VDWAALS = 231709.9847 EELEC = -2882292.9904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 65097.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644676.4868 EKtot = 488172.0646 EPtot = -2132848.5513 BOND = 20264.1541 ANGLE = 54208.4899 DIHED = 76181.3591 1-4 NB = 25399.2942 1-4 EEL = 341114.0702 VDWAALS = 231439.2376 EELEC = -2881455.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 65098.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644672.2256 EKtot = 487392.0698 EPtot = -2132064.2954 BOND = 20519.6581 ANGLE = 54117.9539 DIHED = 76326.3267 1-4 NB = 25235.9779 1-4 EEL = 341112.5962 VDWAALS = 231582.2654 EELEC = -2880959.0736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 65099.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644668.1686 EKtot = 487281.5093 EPtot = -2131949.6779 BOND = 20483.7942 ANGLE = 54218.3660 DIHED = 76043.1803 1-4 NB = 25359.6857 1-4 EEL = 341427.0269 VDWAALS = 230904.4272 EELEC = -2880386.1581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 65100.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644665.5710 EKtot = 487385.4221 EPtot = -2132050.9930 BOND = 20272.6880 ANGLE = 54307.1486 DIHED = 76183.4486 1-4 NB = 25403.9733 1-4 EEL = 341169.6630 VDWAALS = 231296.0979 EELEC = -2880684.0124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 65101.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644672.0464 EKtot = 487776.5151 EPtot = -2132448.5615 BOND = 20251.5745 ANGLE = 54416.2561 DIHED = 76280.5591 1-4 NB = 25194.9407 1-4 EEL = 340999.9849 VDWAALS = 231683.1139 EELEC = -2881274.9908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 65102.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644678.8727 EKtot = 487763.9399 EPtot = -2132442.8126 BOND = 20394.4901 ANGLE = 53978.8219 DIHED = 76235.5953 1-4 NB = 25267.2392 1-4 EEL = 340901.9019 VDWAALS = 230548.7568 EELEC = -2879769.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 65103.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644676.6856 EKtot = 488193.5167 EPtot = -2132870.2024 BOND = 20501.0276 ANGLE = 54487.6534 DIHED = 76376.6934 1-4 NB = 25224.6367 1-4 EEL = 341149.0039 VDWAALS = 231448.8400 EELEC = -2882058.0574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 65104.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644668.2998 EKtot = 486766.6017 EPtot = -2131434.9015 BOND = 20428.2891 ANGLE = 54200.7425 DIHED = 76476.4430 1-4 NB = 25316.3875 1-4 EEL = 341236.9267 VDWAALS = 230014.2859 EELEC = -2879107.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 65105.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644672.5395 EKtot = 488552.2436 EPtot = -2133224.7831 BOND = 20405.6214 ANGLE = 54130.6709 DIHED = 76098.0878 1-4 NB = 25236.7911 1-4 EEL = 341243.8941 VDWAALS = 231266.8885 EELEC = -2881606.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 65106.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644663.5270 EKtot = 488108.0252 EPtot = -2132771.5522 BOND = 20598.6915 ANGLE = 54675.9440 DIHED = 76272.9482 1-4 NB = 25123.4712 1-4 EEL = 341090.3966 VDWAALS = 231975.1200 EELEC = -2882508.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 65107.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644679.5429 EKtot = 487775.1268 EPtot = -2132454.6697 BOND = 20547.4037 ANGLE = 54022.9956 DIHED = 76208.1937 1-4 NB = 25170.1025 1-4 EEL = 341251.4676 VDWAALS = 230845.6164 EELEC = -2880500.4492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 65108.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644674.9934 EKtot = 488045.1842 EPtot = -2132720.1776 BOND = 20451.4828 ANGLE = 54241.1005 DIHED = 76168.1518 1-4 NB = 25305.2567 1-4 EEL = 341081.9920 VDWAALS = 229797.4985 EELEC = -2879765.6598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 65109.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644670.7877 EKtot = 488058.5600 EPtot = -2132729.3477 BOND = 20521.7601 ANGLE = 54595.4583 DIHED = 76257.4677 1-4 NB = 25318.5216 1-4 EEL = 341189.9076 VDWAALS = 230591.4523 EELEC = -2881203.9154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 65110.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644677.7005 EKtot = 488358.3426 EPtot = -2133036.0431 BOND = 20366.3120 ANGLE = 54513.0383 DIHED = 76309.1519 1-4 NB = 25266.2749 1-4 EEL = 341052.8746 VDWAALS = 231897.3855 EELEC = -2882441.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 65111.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644673.3283 EKtot = 487351.8297 EPtot = -2132025.1579 BOND = 20668.5245 ANGLE = 54183.4612 DIHED = 76230.4513 1-4 NB = 25359.8481 1-4 EEL = 341620.6136 VDWAALS = 231180.1511 EELEC = -2881268.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 65112.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644674.5337 EKtot = 487316.0317 EPtot = -2131990.5654 BOND = 20632.6113 ANGLE = 54423.9488 DIHED = 76239.0601 1-4 NB = 25326.4221 1-4 EEL = 341243.2560 VDWAALS = 231634.2326 EELEC = -2881490.0963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 65113.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644675.7459 EKtot = 488402.6982 EPtot = -2133078.4441 BOND = 20597.1274 ANGLE = 54234.2088 DIHED = 76129.2559 1-4 NB = 25374.5294 1-4 EEL = 341362.9687 VDWAALS = 230135.9538 EELEC = -2880912.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 65114.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644675.0325 EKtot = 487326.7136 EPtot = -2132001.7461 BOND = 20780.9042 ANGLE = 54282.8122 DIHED = 76210.8944 1-4 NB = 25225.9616 1-4 EEL = 341202.3592 VDWAALS = 229415.2220 EELEC = -2879119.8998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 65115.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644677.0945 EKtot = 487205.0088 EPtot = -2131882.1033 BOND = 20681.7207 ANGLE = 54918.2684 DIHED = 76308.0289 1-4 NB = 25308.1402 1-4 EEL = 341420.7422 VDWAALS = 231093.9380 EELEC = -2881612.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 65116.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644678.4838 EKtot = 487948.4198 EPtot = -2132626.9035 BOND = 20466.3568 ANGLE = 54251.2090 DIHED = 76260.5005 1-4 NB = 25372.9411 1-4 EEL = 341604.1853 VDWAALS = 232146.2344 EELEC = -2882728.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 65117.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644670.7641 EKtot = 487153.9279 EPtot = -2131824.6921 BOND = 20745.5966 ANGLE = 54357.7082 DIHED = 76278.1697 1-4 NB = 25248.4484 1-4 EEL = 341112.7697 VDWAALS = 230551.4302 EELEC = -2880118.8149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 65118.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644678.4748 EKtot = 488029.4137 EPtot = -2132707.8885 BOND = 20442.8522 ANGLE = 54718.1369 DIHED = 76163.1025 1-4 NB = 25168.6716 1-4 EEL = 340823.4696 VDWAALS = 230799.0153 EELEC = -2880823.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 65119.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644680.7272 EKtot = 488233.5227 EPtot = -2132914.2498 BOND = 20507.7073 ANGLE = 54394.6102 DIHED = 76269.7407 1-4 NB = 25319.0201 1-4 EEL = 341123.1827 VDWAALS = 230117.8355 EELEC = -2880646.3463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 65120.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644677.3281 EKtot = 487193.4022 EPtot = -2131870.7303 BOND = 20573.8311 ANGLE = 54242.5481 DIHED = 76277.7362 1-4 NB = 25204.2307 1-4 EEL = 341132.9314 VDWAALS = 230718.6941 EELEC = -2880020.7018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 65121.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644673.3104 EKtot = 488624.0181 EPtot = -2133297.3285 BOND = 20457.7572 ANGLE = 54282.2671 DIHED = 76256.9044 1-4 NB = 25233.9410 1-4 EEL = 341386.5718 VDWAALS = 231972.0490 EELEC = -2882886.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 65122.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644676.0829 EKtot = 488135.5174 EPtot = -2132811.6003 BOND = 20491.4200 ANGLE = 54231.6786 DIHED = 76292.3551 1-4 NB = 25334.7788 1-4 EEL = 341373.4188 VDWAALS = 229948.9445 EELEC = -2880484.1961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 65123.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644671.6478 EKtot = 487617.4798 EPtot = -2132289.1276 BOND = 20469.1595 ANGLE = 54536.2001 DIHED = 76249.3170 1-4 NB = 25428.2875 1-4 EEL = 341353.8088 VDWAALS = 230685.0968 EELEC = -2881010.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 65124.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644675.7550 EKtot = 487563.0469 EPtot = -2132238.8019 BOND = 20374.0139 ANGLE = 54134.7437 DIHED = 76333.3664 1-4 NB = 25299.2031 1-4 EEL = 341285.3644 VDWAALS = 231501.0152 EELEC = -2881166.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 65125.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644675.5665 EKtot = 488465.8908 EPtot = -2133141.4573 BOND = 20460.1315 ANGLE = 54470.7024 DIHED = 76124.1247 1-4 NB = 25306.2734 1-4 EEL = 341449.0305 VDWAALS = 229843.2250 EELEC = -2880794.9449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 65126.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644674.6054 EKtot = 487513.1945 EPtot = -2132187.8000 BOND = 20713.5625 ANGLE = 54043.5885 DIHED = 76120.1451 1-4 NB = 25269.8737 1-4 EEL = 341268.4440 VDWAALS = 229955.7137 EELEC = -2879559.1274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 65127.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644673.4948 EKtot = 487320.0224 EPtot = -2131993.5172 BOND = 20516.7593 ANGLE = 54433.8948 DIHED = 76248.4867 1-4 NB = 25195.6182 1-4 EEL = 341166.1974 VDWAALS = 230800.1666 EELEC = -2880354.6401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 65128.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644671.2775 EKtot = 488130.9202 EPtot = -2132802.1977 BOND = 20612.3946 ANGLE = 54267.2885 DIHED = 76426.4682 1-4 NB = 25233.3114 1-4 EEL = 341211.7449 VDWAALS = 230910.1070 EELEC = -2881463.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 65129.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644669.7854 EKtot = 488008.5601 EPtot = -2132678.3455 BOND = 20552.8841 ANGLE = 54206.1306 DIHED = 76405.2263 1-4 NB = 25211.3523 1-4 EEL = 341060.9550 VDWAALS = 231027.8977 EELEC = -2881142.7916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 65130.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644669.9790 EKtot = 487966.8233 EPtot = -2132636.8022 BOND = 20555.3143 ANGLE = 54438.6710 DIHED = 76331.5394 1-4 NB = 25347.0346 1-4 EEL = 341410.2344 VDWAALS = 231394.1948 EELEC = -2882113.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 65131.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644670.0562 EKtot = 488051.3442 EPtot = -2132721.4004 BOND = 20492.0970 ANGLE = 54327.4527 DIHED = 76239.2569 1-4 NB = 25395.2735 1-4 EEL = 341139.2325 VDWAALS = 230210.5663 EELEC = -2880525.2793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 65132.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644678.6211 EKtot = 488178.4019 EPtot = -2132857.0230 BOND = 20560.8048 ANGLE = 54346.6593 DIHED = 76320.9468 1-4 NB = 25224.3894 1-4 EEL = 341213.8400 VDWAALS = 230024.0410 EELEC = -2880547.7042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 65133.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644676.4811 EKtot = 487847.3110 EPtot = -2132523.7921 BOND = 20371.2756 ANGLE = 54352.5687 DIHED = 76445.7809 1-4 NB = 25202.3480 1-4 EEL = 341212.2241 VDWAALS = 231371.5295 EELEC = -2881479.5189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 65134.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644678.8687 EKtot = 488381.4656 EPtot = -2133060.3343 BOND = 20581.2959 ANGLE = 54104.8594 DIHED = 76268.1245 1-4 NB = 25308.5419 1-4 EEL = 341354.2125 VDWAALS = 230237.6943 EELEC = -2880915.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 65135.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644670.8497 EKtot = 487678.0302 EPtot = -2132348.8799 BOND = 20241.4917 ANGLE = 54333.8571 DIHED = 76492.3809 1-4 NB = 25297.7543 1-4 EEL = 341203.5169 VDWAALS = 231830.8936 EELEC = -2881748.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 65136.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644673.1404 EKtot = 487676.7318 EPtot = -2132349.8723 BOND = 20525.0633 ANGLE = 54221.2151 DIHED = 76232.0315 1-4 NB = 25325.2460 1-4 EEL = 341223.4927 VDWAALS = 229727.6312 EELEC = -2879604.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 65137.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644678.1814 EKtot = 487853.7730 EPtot = -2132531.9544 BOND = 20551.4151 ANGLE = 54186.7657 DIHED = 76167.4077 1-4 NB = 25341.6107 1-4 EEL = 341306.2800 VDWAALS = 231203.2598 EELEC = -2881288.6934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 65138.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644670.3293 EKtot = 487422.9717 EPtot = -2132093.3010 BOND = 20890.1637 ANGLE = 54489.3220 DIHED = 76123.6050 1-4 NB = 25236.4835 1-4 EEL = 341011.8520 VDWAALS = 230866.4202 EELEC = -2880711.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 65139.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644667.9933 EKtot = 488245.4548 EPtot = -2132913.4481 BOND = 20542.2643 ANGLE = 54378.7726 DIHED = 76238.0017 1-4 NB = 25287.6834 1-4 EEL = 341274.1820 VDWAALS = 230532.3192 EELEC = -2881166.6713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 65140.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644676.2213 EKtot = 487432.0752 EPtot = -2132108.2965 BOND = 20358.4962 ANGLE = 54438.2222 DIHED = 76254.7695 1-4 NB = 25289.4983 1-4 EEL = 341275.7810 VDWAALS = 230149.5512 EELEC = -2879874.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 65141.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644673.5620 EKtot = 488209.4583 EPtot = -2132883.0204 BOND = 20375.1319 ANGLE = 54229.0824 DIHED = 76394.4209 1-4 NB = 25198.7434 1-4 EEL = 341169.1288 VDWAALS = 230484.3374 EELEC = -2880733.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 65142.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644677.1104 EKtot = 487905.9762 EPtot = -2132583.0866 BOND = 20434.1464 ANGLE = 54266.8940 DIHED = 76366.2287 1-4 NB = 25192.2635 1-4 EEL = 340927.8380 VDWAALS = 230875.6944 EELEC = -2880646.1516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 65143.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644676.5586 EKtot = 487768.2516 EPtot = -2132444.8102 BOND = 20445.0447 ANGLE = 54277.6596 DIHED = 76380.0002 1-4 NB = 25289.3033 1-4 EEL = 341359.1514 VDWAALS = 230446.1377 EELEC = -2880642.1071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 65144.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644679.3431 EKtot = 488165.0734 EPtot = -2132844.4165 BOND = 20435.4486 ANGLE = 54525.2290 DIHED = 76271.1142 1-4 NB = 25194.2190 1-4 EEL = 341103.6589 VDWAALS = 230374.1796 EELEC = -2880748.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 65145.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644675.1624 EKtot = 488515.4595 EPtot = -2133190.6220 BOND = 20581.8183 ANGLE = 54181.2183 DIHED = 76132.1607 1-4 NB = 25245.4492 1-4 EEL = 341376.2901 VDWAALS = 231400.2000 EELEC = -2882107.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 65146.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644669.5325 EKtot = 487677.6648 EPtot = -2132347.1973 BOND = 20504.8704 ANGLE = 54457.1438 DIHED = 76423.9421 1-4 NB = 25263.2976 1-4 EEL = 341253.6537 VDWAALS = 230693.3940 EELEC = -2880943.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 65147.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644670.5535 EKtot = 488026.4961 EPtot = -2132697.0496 BOND = 20415.7692 ANGLE = 54082.1823 DIHED = 76366.5008 1-4 NB = 25369.0326 1-4 EEL = 341245.3763 VDWAALS = 229935.2105 EELEC = -2880111.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 65148.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644665.7346 EKtot = 487253.5195 EPtot = -2131919.2541 BOND = 20521.3615 ANGLE = 54316.2953 DIHED = 76258.4524 1-4 NB = 25242.9290 1-4 EEL = 341275.5548 VDWAALS = 231450.6174 EELEC = -2880984.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 65149.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644671.3982 EKtot = 487657.5428 EPtot = -2132328.9410 BOND = 20525.8370 ANGLE = 54269.8766 DIHED = 76211.9859 1-4 NB = 25244.6158 1-4 EEL = 341500.1967 VDWAALS = 230626.6875 EELEC = -2880708.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 65150.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644668.7294 EKtot = 487995.7103 EPtot = -2132664.4396 BOND = 20466.9165 ANGLE = 54225.8340 DIHED = 76246.1959 1-4 NB = 25312.6056 1-4 EEL = 341211.9021 VDWAALS = 231703.4598 EELEC = -2881831.3536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 65151.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644670.3148 EKtot = 487438.2412 EPtot = -2132108.5560 BOND = 20584.3958 ANGLE = 54272.1437 DIHED = 76311.2732 1-4 NB = 25195.8565 1-4 EEL = 341282.8273 VDWAALS = 230488.6662 EELEC = -2880243.7187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 65152.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644675.5320 EKtot = 487295.1725 EPtot = -2131970.7044 BOND = 20413.3786 ANGLE = 54286.7292 DIHED = 76265.1837 1-4 NB = 25345.4655 1-4 EEL = 341303.8172 VDWAALS = 230201.8501 EELEC = -2879787.1286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 65153.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644671.8241 EKtot = 487745.8213 EPtot = -2132417.6454 BOND = 20492.4212 ANGLE = 54653.1644 DIHED = 76229.8453 1-4 NB = 25176.0574 1-4 EEL = 341258.3983 VDWAALS = 230330.7816 EELEC = -2880558.3136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 65154.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644675.2570 EKtot = 487087.6025 EPtot = -2131762.8595 BOND = 20465.2450 ANGLE = 54225.9057 DIHED = 76135.2505 1-4 NB = 25257.2921 1-4 EEL = 340928.5531 VDWAALS = 231485.4115 EELEC = -2880260.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 65155.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644679.3532 EKtot = 487703.7200 EPtot = -2132383.0731 BOND = 20458.7443 ANGLE = 54200.7824 DIHED = 76251.5744 1-4 NB = 25226.5609 1-4 EEL = 341123.9638 VDWAALS = 230664.3657 EELEC = -2880309.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 65156.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644666.6623 EKtot = 487610.9492 EPtot = -2132277.6115 BOND = 20423.4617 ANGLE = 54411.3828 DIHED = 76171.9342 1-4 NB = 25345.7941 1-4 EEL = 341381.9781 VDWAALS = 229288.1055 EELEC = -2879300.2680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 65157.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644669.7419 EKtot = 487836.8404 EPtot = -2132506.5822 BOND = 20452.4777 ANGLE = 54104.5772 DIHED = 76271.2979 1-4 NB = 25308.8959 1-4 EEL = 341068.3237 VDWAALS = 229623.5373 EELEC = -2879335.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 65158.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644664.5170 EKtot = 487122.6221 EPtot = -2131787.1390 BOND = 20454.6068 ANGLE = 54290.4668 DIHED = 76330.1645 1-4 NB = 25381.1308 1-4 EEL = 341193.5718 VDWAALS = 230449.3122 EELEC = -2879886.3921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 65159.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644662.0706 EKtot = 487525.7254 EPtot = -2132187.7960 BOND = 20454.2607 ANGLE = 54397.3621 DIHED = 76331.3999 1-4 NB = 25228.7048 1-4 EEL = 340972.7253 VDWAALS = 229689.9387 EELEC = -2879262.1875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 65160.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644668.5782 EKtot = 487788.0791 EPtot = -2132456.6573 BOND = 20525.3763 ANGLE = 53817.5078 DIHED = 76414.9084 1-4 NB = 25365.9386 1-4 EEL = 341138.4126 VDWAALS = 231202.9995 EELEC = -2880921.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 65161.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644671.0016 EKtot = 487861.8065 EPtot = -2132532.8082 BOND = 20554.8322 ANGLE = 53971.1900 DIHED = 76309.8254 1-4 NB = 25286.2111 1-4 EEL = 341344.9643 VDWAALS = 230933.8369 EELEC = -2880933.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 65162.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644679.8769 EKtot = 488307.0281 EPtot = -2132986.9050 BOND = 20252.2823 ANGLE = 54119.7810 DIHED = 76287.7656 1-4 NB = 25384.2156 1-4 EEL = 341474.4044 VDWAALS = 230462.2015 EELEC = -2880967.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 65163.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644673.5722 EKtot = 487882.3584 EPtot = -2132555.9305 BOND = 20427.2986 ANGLE = 54340.0722 DIHED = 76341.4028 1-4 NB = 25355.4607 1-4 EEL = 341031.8666 VDWAALS = 231057.0718 EELEC = -2881109.1032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 65164.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644674.4417 EKtot = 488222.4196 EPtot = -2132896.8613 BOND = 20320.1942 ANGLE = 54369.8861 DIHED = 76134.5320 1-4 NB = 25322.1078 1-4 EEL = 341390.5703 VDWAALS = 231961.8331 EELEC = -2882395.9848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 65165.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644672.9825 EKtot = 487717.6490 EPtot = -2132390.6316 BOND = 20503.6728 ANGLE = 54329.0759 DIHED = 76272.7961 1-4 NB = 25310.0197 1-4 EEL = 341168.7862 VDWAALS = 230256.1463 EELEC = -2880231.1286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 65166.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644668.9489 EKtot = 487470.6846 EPtot = -2132139.6335 BOND = 20678.3686 ANGLE = 54387.0666 DIHED = 76251.1879 1-4 NB = 25283.6433 1-4 EEL = 341218.3041 VDWAALS = 230008.5332 EELEC = -2879966.7370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 65167.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644671.8566 EKtot = 487199.0496 EPtot = -2131870.9062 BOND = 20598.2434 ANGLE = 54387.1537 DIHED = 76195.8822 1-4 NB = 25366.3750 1-4 EEL = 341135.7238 VDWAALS = 231492.3165 EELEC = -2881046.6009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 65168.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644669.8499 EKtot = 488075.5579 EPtot = -2132745.4079 BOND = 20787.3307 ANGLE = 54334.6357 DIHED = 76198.6122 1-4 NB = 25239.8025 1-4 EEL = 341084.9829 VDWAALS = 231540.2549 EELEC = -2881931.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 65169.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644671.8138 EKtot = 487827.5686 EPtot = -2132499.3824 BOND = 20561.7820 ANGLE = 54591.0325 DIHED = 76502.1687 1-4 NB = 25298.5961 1-4 EEL = 341243.4159 VDWAALS = 229989.3884 EELEC = -2880685.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 65170.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644669.7679 EKtot = 487328.0086 EPtot = -2131997.7764 BOND = 20490.6996 ANGLE = 54608.6109 DIHED = 76488.0568 1-4 NB = 25254.3567 1-4 EEL = 341389.3266 VDWAALS = 229897.2309 EELEC = -2880126.0579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 65171.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644667.0965 EKtot = 487854.1148 EPtot = -2132521.2113 BOND = 20584.4782 ANGLE = 54409.0712 DIHED = 76201.6032 1-4 NB = 25151.4733 1-4 EEL = 340897.3419 VDWAALS = 230848.1407 EELEC = -2880613.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 65172.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644671.1450 EKtot = 488318.7232 EPtot = -2132989.8682 BOND = 20445.7934 ANGLE = 54121.8806 DIHED = 76393.0467 1-4 NB = 25371.0427 1-4 EEL = 341255.7495 VDWAALS = 230383.0042 EELEC = -2880960.3853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 65173.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644663.5802 EKtot = 487237.2402 EPtot = -2131900.8204 BOND = 20465.8962 ANGLE = 54313.7164 DIHED = 76124.4495 1-4 NB = 25305.3373 1-4 EEL = 341276.5072 VDWAALS = 230889.5645 EELEC = -2880276.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 65174.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644667.0656 EKtot = 487690.0765 EPtot = -2132357.1420 BOND = 20639.3734 ANGLE = 54139.5588 DIHED = 76299.6493 1-4 NB = 25212.5744 1-4 EEL = 340854.5465 VDWAALS = 229766.9896 EELEC = -2879269.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 65175.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644668.2012 EKtot = 486999.5892 EPtot = -2131667.7904 BOND = 20558.3826 ANGLE = 54160.7287 DIHED = 76200.9118 1-4 NB = 25240.8008 1-4 EEL = 341144.1165 VDWAALS = 230743.1211 EELEC = -2879715.8518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 65176.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644670.5410 EKtot = 487328.9836 EPtot = -2131999.5247 BOND = 20481.3397 ANGLE = 54077.6477 DIHED = 76169.1061 1-4 NB = 25182.0000 1-4 EEL = 341052.3729 VDWAALS = 230647.1984 EELEC = -2879609.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 65177.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644666.9379 EKtot = 487954.1774 EPtot = -2132621.1152 BOND = 20290.4241 ANGLE = 54736.9615 DIHED = 76258.8840 1-4 NB = 25298.6849 1-4 EEL = 340776.5436 VDWAALS = 229938.6954 EELEC = -2879921.3087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 65178.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644674.1203 EKtot = 487521.3353 EPtot = -2132195.4556 BOND = 20324.0819 ANGLE = 54368.8541 DIHED = 76469.5120 1-4 NB = 25305.7573 1-4 EEL = 341143.8645 VDWAALS = 231807.4395 EELEC = -2881614.9649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 65179.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644672.0578 EKtot = 487796.1001 EPtot = -2132468.1578 BOND = 20488.0793 ANGLE = 54528.5011 DIHED = 76368.4769 1-4 NB = 25165.6600 1-4 EEL = 340688.4303 VDWAALS = 230737.3386 EELEC = -2880444.6442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 65180.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644675.6795 EKtot = 487349.0856 EPtot = -2132024.7651 BOND = 20361.4254 ANGLE = 54259.2827 DIHED = 76180.6392 1-4 NB = 25362.7172 1-4 EEL = 341129.5925 VDWAALS = 231079.5863 EELEC = -2880398.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 65181.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644671.7241 EKtot = 488658.6654 EPtot = -2133330.3896 BOND = 20512.7585 ANGLE = 54197.2661 DIHED = 76295.4821 1-4 NB = 25302.8679 1-4 EEL = 340986.3565 VDWAALS = 231155.2213 EELEC = -2881780.3419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 65182.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644664.6487 EKtot = 487130.2292 EPtot = -2131794.8779 BOND = 20642.6281 ANGLE = 54578.7811 DIHED = 76266.6423 1-4 NB = 25275.1550 1-4 EEL = 340887.4893 VDWAALS = 231116.8191 EELEC = -2880562.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 65183.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644670.7127 EKtot = 487439.6369 EPtot = -2132110.3496 BOND = 20628.9997 ANGLE = 54005.8013 DIHED = 76236.6843 1-4 NB = 25300.5670 1-4 EEL = 341055.7931 VDWAALS = 229568.1168 EELEC = -2878906.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 65184.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644675.0769 EKtot = 487745.7170 EPtot = -2132420.7939 BOND = 20527.4582 ANGLE = 54184.2906 DIHED = 76153.1191 1-4 NB = 25438.1713 1-4 EEL = 341352.6712 VDWAALS = 231728.2419 EELEC = -2881804.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 65185.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644667.6805 EKtot = 487947.9356 EPtot = -2132615.6162 BOND = 20484.6484 ANGLE = 54530.2346 DIHED = 76161.8383 1-4 NB = 25194.1027 1-4 EEL = 341139.1384 VDWAALS = 230610.3276 EELEC = -2880735.9061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 65186.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644670.3894 EKtot = 487380.2507 EPtot = -2132050.6402 BOND = 20447.8334 ANGLE = 54322.8861 DIHED = 76189.9504 1-4 NB = 25274.2117 1-4 EEL = 341185.0331 VDWAALS = 231361.3016 EELEC = -2880831.8565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 65187.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644675.7531 EKtot = 488396.4507 EPtot = -2133072.2038 BOND = 20525.5382 ANGLE = 54044.8318 DIHED = 76264.0262 1-4 NB = 25257.3897 1-4 EEL = 341493.1729 VDWAALS = 230436.9205 EELEC = -2881094.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 65188.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644670.1042 EKtot = 487929.9202 EPtot = -2132600.0244 BOND = 20578.6768 ANGLE = 54462.6470 DIHED = 76215.5562 1-4 NB = 25178.5935 1-4 EEL = 340867.1532 VDWAALS = 231175.3377 EELEC = -2881077.9887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 65189.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644676.0251 EKtot = 488098.7746 EPtot = -2132774.7997 BOND = 20543.9251 ANGLE = 54514.1176 DIHED = 76250.9719 1-4 NB = 25231.7349 1-4 EEL = 341070.0528 VDWAALS = 229725.8740 EELEC = -2880111.4760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 65190.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644675.9196 EKtot = 487955.1465 EPtot = -2132631.0660 BOND = 20449.1771 ANGLE = 54106.2851 DIHED = 76155.8268 1-4 NB = 25484.0716 1-4 EEL = 341312.9169 VDWAALS = 229253.2654 EELEC = -2879392.6088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 65191.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644667.9806 EKtot = 487653.2591 EPtot = -2132321.2397 BOND = 20517.5328 ANGLE = 54291.8029 DIHED = 76211.7643 1-4 NB = 25319.3878 1-4 EEL = 341244.7043 VDWAALS = 231334.9873 EELEC = -2881241.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 65192.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644673.3406 EKtot = 487431.9712 EPtot = -2132105.3118 BOND = 20479.0288 ANGLE = 54421.0175 DIHED = 76276.6802 1-4 NB = 25218.0156 1-4 EEL = 341073.0878 VDWAALS = 228742.3725 EELEC = -2878315.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 65193.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644673.2957 EKtot = 487382.5776 EPtot = -2132055.8733 BOND = 20480.1143 ANGLE = 54326.2529 DIHED = 76176.4085 1-4 NB = 25389.2897 1-4 EEL = 341186.2957 VDWAALS = 230831.2114 EELEC = -2880445.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 65194.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644673.2023 EKtot = 487310.8059 EPtot = -2131984.0082 BOND = 20464.4316 ANGLE = 54502.3567 DIHED = 76139.9230 1-4 NB = 25276.4914 1-4 EEL = 341369.5151 VDWAALS = 231042.0242 EELEC = -2880778.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 65195.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644670.8312 EKtot = 487384.0058 EPtot = -2132054.8370 BOND = 20308.8897 ANGLE = 54274.3290 DIHED = 76317.3930 1-4 NB = 25431.6926 1-4 EEL = 341227.0742 VDWAALS = 230373.5508 EELEC = -2879987.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 65196.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644672.7538 EKtot = 487631.8174 EPtot = -2132304.5711 BOND = 20316.5353 ANGLE = 54457.1453 DIHED = 76242.8968 1-4 NB = 25402.9180 1-4 EEL = 341246.3780 VDWAALS = 231500.9905 EELEC = -2881471.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 65197.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644673.5229 EKtot = 487876.3940 EPtot = -2132549.9169 BOND = 20459.8192 ANGLE = 54132.3123 DIHED = 76276.2167 1-4 NB = 25339.7564 1-4 EEL = 341058.0288 VDWAALS = 230794.3322 EELEC = -2880610.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 65198.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644673.6224 EKtot = 487881.4693 EPtot = -2132555.0917 BOND = 20664.0950 ANGLE = 54231.5692 DIHED = 76423.4521 1-4 NB = 25130.9801 1-4 EEL = 340901.6921 VDWAALS = 232286.0558 EELEC = -2882192.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 65199.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644679.3594 EKtot = 488043.4274 EPtot = -2132722.7868 BOND = 20380.1978 ANGLE = 54560.6605 DIHED = 76274.7369 1-4 NB = 25272.4437 1-4 EEL = 341209.1113 VDWAALS = 230853.2688 EELEC = -2881273.2058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 65200.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644675.1762 EKtot = 488697.2193 EPtot = -2133372.3955 BOND = 20530.1461 ANGLE = 54469.2602 DIHED = 76129.3909 1-4 NB = 25196.0663 1-4 EEL = 341110.8004 VDWAALS = 229887.5262 EELEC = -2880695.5857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 65201.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644675.0194 EKtot = 487768.3157 EPtot = -2132443.3350 BOND = 20679.9585 ANGLE = 54428.8886 DIHED = 76455.4539 1-4 NB = 25224.9048 1-4 EEL = 341022.4967 VDWAALS = 231936.4278 EELEC = -2882191.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 65202.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644669.2617 EKtot = 487146.8091 EPtot = -2131816.0708 BOND = 20584.8732 ANGLE = 54733.6776 DIHED = 76280.8070 1-4 NB = 25229.4404 1-4 EEL = 340979.0126 VDWAALS = 231762.3664 EELEC = -2881386.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 65203.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644676.8609 EKtot = 487501.4260 EPtot = -2132178.2869 BOND = 20362.2009 ANGLE = 54125.8860 DIHED = 76329.4878 1-4 NB = 25408.6081 1-4 EEL = 341285.2816 VDWAALS = 230901.5490 EELEC = -2880591.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 65204.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644678.9106 EKtot = 488182.1448 EPtot = -2132861.0553 BOND = 20426.0951 ANGLE = 54067.6225 DIHED = 76338.0437 1-4 NB = 25312.5052 1-4 EEL = 341240.0985 VDWAALS = 230248.6238 EELEC = -2880494.0441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 65205.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644673.0044 EKtot = 487782.0139 EPtot = -2132455.0183 BOND = 20474.2401 ANGLE = 54437.7926 DIHED = 76332.3726 1-4 NB = 25293.2078 1-4 EEL = 341214.7710 VDWAALS = 230989.9212 EELEC = -2881197.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 65206.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644673.2225 EKtot = 487359.9307 EPtot = -2132033.1532 BOND = 20349.5818 ANGLE = 54079.5782 DIHED = 76410.4076 1-4 NB = 25278.9278 1-4 EEL = 341152.3113 VDWAALS = 229943.8240 EELEC = -2879247.7839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 65207.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644675.2068 EKtot = 488092.5604 EPtot = -2132767.7672 BOND = 20568.4188 ANGLE = 54322.9541 DIHED = 76169.5039 1-4 NB = 25260.4345 1-4 EEL = 341202.6007 VDWAALS = 230448.1727 EELEC = -2880739.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 65208.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644670.4004 EKtot = 487879.2019 EPtot = -2132549.6023 BOND = 20358.0425 ANGLE = 54528.1412 DIHED = 76310.1694 1-4 NB = 25319.6018 1-4 EEL = 340998.4017 VDWAALS = 231153.8139 EELEC = -2881217.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 65209.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644672.9998 EKtot = 487819.9468 EPtot = -2132492.9465 BOND = 20451.6227 ANGLE = 54246.4629 DIHED = 76256.4583 1-4 NB = 25208.7060 1-4 EEL = 341022.4253 VDWAALS = 229953.0015 EELEC = -2879631.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 65210.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644668.5083 EKtot = 486885.9218 EPtot = -2131554.4300 BOND = 20669.5010 ANGLE = 54265.6557 DIHED = 76254.3878 1-4 NB = 25118.2592 1-4 EEL = 340894.6082 VDWAALS = 230353.5012 EELEC = -2879110.3431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 65211.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644674.2172 EKtot = 487339.7662 EPtot = -2132013.9834 BOND = 20366.0721 ANGLE = 54271.3716 DIHED = 76238.1799 1-4 NB = 25231.8777 1-4 EEL = 340926.0808 VDWAALS = 231333.3032 EELEC = -2880380.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 65212.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644674.2395 EKtot = 487253.6895 EPtot = -2131927.9289 BOND = 20417.5039 ANGLE = 54159.3457 DIHED = 76312.2481 1-4 NB = 25225.9441 1-4 EEL = 340978.1317 VDWAALS = 230012.5795 EELEC = -2879033.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 65213.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644672.0039 EKtot = 486746.7055 EPtot = -2131418.7094 BOND = 20491.6862 ANGLE = 54023.2584 DIHED = 76247.6672 1-4 NB = 25402.8342 1-4 EEL = 341344.4082 VDWAALS = 230441.5611 EELEC = -2879370.1246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 65214.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644671.6289 EKtot = 487171.6372 EPtot = -2131843.2661 BOND = 20434.6429 ANGLE = 54322.5055 DIHED = 76267.9066 1-4 NB = 25206.9384 1-4 EEL = 341102.3379 VDWAALS = 230970.8090 EELEC = -2880148.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 65215.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644671.2076 EKtot = 488100.5674 EPtot = -2132771.7750 BOND = 20360.9568 ANGLE = 54387.3144 DIHED = 76061.9390 1-4 NB = 25323.5926 1-4 EEL = 340970.0949 VDWAALS = 230431.5462 EELEC = -2880307.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 65216.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644667.3639 EKtot = 488090.5754 EPtot = -2132757.9393 BOND = 20465.5705 ANGLE = 54134.5800 DIHED = 76109.2399 1-4 NB = 25177.1840 1-4 EEL = 341196.6799 VDWAALS = 229398.7848 EELEC = -2879239.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 65217.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644674.3152 EKtot = 488050.6782 EPtot = -2132724.9934 BOND = 20246.4431 ANGLE = 53860.3319 DIHED = 76198.4771 1-4 NB = 25341.4132 1-4 EEL = 341222.8446 VDWAALS = 230250.4603 EELEC = -2879844.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 65218.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644668.7175 EKtot = 487263.7276 EPtot = -2131932.4452 BOND = 20339.1075 ANGLE = 54401.4936 DIHED = 76178.8229 1-4 NB = 25290.5645 1-4 EEL = 341137.3800 VDWAALS = 231682.2293 EELEC = -2880962.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 65219.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644678.3007 EKtot = 488055.0894 EPtot = -2132733.3901 BOND = 20375.8511 ANGLE = 53835.4489 DIHED = 76445.8993 1-4 NB = 25325.4459 1-4 EEL = 340943.5410 VDWAALS = 230448.2814 EELEC = -2880107.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 65220.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644667.8444 EKtot = 486660.2569 EPtot = -2131328.1013 BOND = 20437.7082 ANGLE = 54479.8071 DIHED = 76295.8135 1-4 NB = 25263.0473 1-4 EEL = 341002.2456 VDWAALS = 229733.6540 EELEC = -2878540.3770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 65221.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644672.7474 EKtot = 488166.0956 EPtot = -2132838.8430 BOND = 20594.8520 ANGLE = 54244.2586 DIHED = 76391.1931 1-4 NB = 25193.4507 1-4 EEL = 340778.1722 VDWAALS = 231252.6040 EELEC = -2881293.3735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 65222.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644672.6430 EKtot = 488494.5574 EPtot = -2133167.2004 BOND = 20395.6385 ANGLE = 54275.4347 DIHED = 76164.1620 1-4 NB = 25222.5580 1-4 EEL = 341004.5320 VDWAALS = 229629.4434 EELEC = -2879858.9691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 65223.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644668.1874 EKtot = 487511.3927 EPtot = -2132179.5801 BOND = 20343.1232 ANGLE = 54343.0780 DIHED = 76321.6411 1-4 NB = 25197.1915 1-4 EEL = 341059.1998 VDWAALS = 230730.4538 EELEC = -2880174.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 65224.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644668.3045 EKtot = 488056.7794 EPtot = -2132725.0839 BOND = 20375.4816 ANGLE = 54074.6721 DIHED = 76397.2501 1-4 NB = 25296.7274 1-4 EEL = 341132.3034 VDWAALS = 230911.1669 EELEC = -2880912.6854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 65225.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644665.9198 EKtot = 487236.3851 EPtot = -2131902.3050 BOND = 20510.4951 ANGLE = 54017.0953 DIHED = 76337.8949 1-4 NB = 25296.3520 1-4 EEL = 340909.1800 VDWAALS = 230909.1196 EELEC = -2879882.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 65226.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644671.6556 EKtot = 487407.5272 EPtot = -2132079.1829 BOND = 20450.8370 ANGLE = 54129.8057 DIHED = 76294.9040 1-4 NB = 25266.3608 1-4 EEL = 340898.9648 VDWAALS = 231192.9256 EELEC = -2880312.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 65227.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644671.4524 EKtot = 487240.8802 EPtot = -2131912.3327 BOND = 20486.0398 ANGLE = 54258.1155 DIHED = 76229.1105 1-4 NB = 25270.2170 1-4 EEL = 341020.6328 VDWAALS = 229807.0998 EELEC = -2878983.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 65228.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644672.5095 EKtot = 487881.8199 EPtot = -2132554.3294 BOND = 20452.8448 ANGLE = 54396.8304 DIHED = 76272.1446 1-4 NB = 25287.9938 1-4 EEL = 341392.9425 VDWAALS = 231074.9661 EELEC = -2881432.0516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 65229.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644674.2301 EKtot = 487383.1451 EPtot = -2132057.3752 BOND = 20511.3082 ANGLE = 54131.9156 DIHED = 76360.1688 1-4 NB = 25311.6336 1-4 EEL = 341016.2319 VDWAALS = 230432.8554 EELEC = -2879821.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 65230.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644675.5214 EKtot = 488130.5394 EPtot = -2132806.0608 BOND = 20502.6297 ANGLE = 54185.8941 DIHED = 76413.5358 1-4 NB = 25240.9027 1-4 EEL = 340938.4663 VDWAALS = 231295.2341 EELEC = -2881382.7235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 65231.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644666.4959 EKtot = 487299.6824 EPtot = -2131966.1782 BOND = 20632.8195 ANGLE = 54282.1749 DIHED = 76484.7735 1-4 NB = 25253.0954 1-4 EEL = 341084.3263 VDWAALS = 230076.7947 EELEC = -2879780.1626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 65232.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644675.1228 EKtot = 487717.5180 EPtot = -2132392.6407 BOND = 20580.4529 ANGLE = 54335.7558 DIHED = 76269.8745 1-4 NB = 25203.3095 1-4 EEL = 341211.0993 VDWAALS = 230495.1870 EELEC = -2880488.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 65233.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644668.8392 EKtot = 487589.0769 EPtot = -2132257.9161 BOND = 20645.2205 ANGLE = 54169.4222 DIHED = 76217.3295 1-4 NB = 25120.4521 1-4 EEL = 341213.7472 VDWAALS = 231608.3710 EELEC = -2881232.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 65234.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644676.1279 EKtot = 487795.0816 EPtot = -2132471.2095 BOND = 20339.0944 ANGLE = 54250.4701 DIHED = 76245.8629 1-4 NB = 25443.2761 1-4 EEL = 341437.4369 VDWAALS = 230165.8129 EELEC = -2880353.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 65235.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644671.2650 EKtot = 487647.1256 EPtot = -2132318.3907 BOND = 20508.2755 ANGLE = 54407.7303 DIHED = 76218.6298 1-4 NB = 25242.1967 1-4 EEL = 341201.3046 VDWAALS = 230590.3786 EELEC = -2880486.9061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 65236.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644667.0558 EKtot = 487423.2975 EPtot = -2132090.3533 BOND = 20275.6716 ANGLE = 54211.2286 DIHED = 76267.0410 1-4 NB = 25329.6223 1-4 EEL = 341485.3823 VDWAALS = 230321.5255 EELEC = -2879980.8247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 65237.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644674.7762 EKtot = 487709.8925 EPtot = -2132384.6687 BOND = 20194.8654 ANGLE = 54343.4532 DIHED = 76311.1094 1-4 NB = 25324.4323 1-4 EEL = 341323.5323 VDWAALS = 230767.0221 EELEC = -2880649.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 65238.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644679.1420 EKtot = 487105.7973 EPtot = -2131784.9393 BOND = 20387.3938 ANGLE = 53980.3120 DIHED = 76283.7919 1-4 NB = 25330.0469 1-4 EEL = 341182.5053 VDWAALS = 230557.7477 EELEC = -2879506.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 65239.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644676.2662 EKtot = 487982.5615 EPtot = -2132658.8277 BOND = 20249.1908 ANGLE = 54222.0640 DIHED = 76306.3916 1-4 NB = 25261.5124 1-4 EEL = 340986.8474 VDWAALS = 230254.4493 EELEC = -2879939.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 65240.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644678.1143 EKtot = 488403.0664 EPtot = -2133081.1807 BOND = 20206.9541 ANGLE = 54090.3238 DIHED = 76055.1179 1-4 NB = 25252.2477 1-4 EEL = 341456.4945 VDWAALS = 230552.4429 EELEC = -2880694.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 65241.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644674.5554 EKtot = 488413.4790 EPtot = -2133088.0345 BOND = 20262.1022 ANGLE = 54317.2584 DIHED = 76111.4365 1-4 NB = 25418.1936 1-4 EEL = 341191.7404 VDWAALS = 230650.3879 EELEC = -2881039.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 65242.000 TEMP(K) = 318.01 PRESS = 0.0 Etot = -1644668.4299 EKtot = 486465.1866 EPtot = -2131133.6165 BOND = 20418.3279 ANGLE = 54267.1480 DIHED = 76257.4208 1-4 NB = 25339.2629 1-4 EEL = 341234.9923 VDWAALS = 229756.3372 EELEC = -2878407.1057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 65243.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644672.9589 EKtot = 488160.0150 EPtot = -2132832.9739 BOND = 20445.3077 ANGLE = 53956.0574 DIHED = 76275.4636 1-4 NB = 25210.1670 1-4 EEL = 340981.2551 VDWAALS = 230106.2470 EELEC = -2879807.4717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 65244.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644673.9377 EKtot = 488328.5587 EPtot = -2133002.4964 BOND = 20322.2808 ANGLE = 54174.3396 DIHED = 76209.1183 1-4 NB = 25283.3410 1-4 EEL = 341165.8717 VDWAALS = 230136.1029 EELEC = -2880293.5508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 65245.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644667.8326 EKtot = 487640.7873 EPtot = -2132308.6199 BOND = 20612.6947 ANGLE = 54096.7720 DIHED = 76338.7693 1-4 NB = 25115.2752 1-4 EEL = 341133.8104 VDWAALS = 231699.8940 EELEC = -2881305.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 65246.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644674.3752 EKtot = 488389.5381 EPtot = -2133063.9133 BOND = 20500.4742 ANGLE = 54025.4909 DIHED = 76233.6877 1-4 NB = 25247.6560 1-4 EEL = 341278.3964 VDWAALS = 230295.0334 EELEC = -2880644.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 65247.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644671.9011 EKtot = 487132.6801 EPtot = -2131804.5812 BOND = 20670.5593 ANGLE = 54358.2576 DIHED = 76306.1227 1-4 NB = 25159.2726 1-4 EEL = 340875.9161 VDWAALS = 230313.5727 EELEC = -2879488.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 65248.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644671.2611 EKtot = 487720.1209 EPtot = -2132391.3821 BOND = 20662.7281 ANGLE = 54120.5613 DIHED = 76243.7531 1-4 NB = 25340.3581 1-4 EEL = 340950.9307 VDWAALS = 231375.0435 EELEC = -2881084.7568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 65249.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644672.2153 EKtot = 487519.1584 EPtot = -2132191.3737 BOND = 20527.1496 ANGLE = 54221.1322 DIHED = 76314.0157 1-4 NB = 25204.6383 1-4 EEL = 340874.0011 VDWAALS = 231537.5347 EELEC = -2880869.8452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 65250.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644676.1993 EKtot = 487540.1836 EPtot = -2132216.3829 BOND = 20560.8072 ANGLE = 54270.6321 DIHED = 76103.4460 1-4 NB = 25206.1362 1-4 EEL = 340944.0330 VDWAALS = 230421.5000 EELEC = -2879722.9374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 65251.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644672.4532 EKtot = 487614.3384 EPtot = -2132286.7916 BOND = 20362.2166 ANGLE = 53998.8119 DIHED = 76231.2232 1-4 NB = 25272.5586 1-4 EEL = 341137.1657 VDWAALS = 230898.6471 EELEC = -2880187.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 65252.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644670.9838 EKtot = 488325.1604 EPtot = -2132996.1442 BOND = 20463.5472 ANGLE = 53913.6227 DIHED = 76219.2410 1-4 NB = 25287.4364 1-4 EEL = 341128.6047 VDWAALS = 231208.1324 EELEC = -2881216.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 65253.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644664.1522 EKtot = 487915.1916 EPtot = -2132579.3438 BOND = 20344.2241 ANGLE = 54278.0703 DIHED = 76194.8111 1-4 NB = 25257.1399 1-4 EEL = 341071.9294 VDWAALS = 230565.9530 EELEC = -2880291.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 65254.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644669.7380 EKtot = 487899.4631 EPtot = -2132569.2011 BOND = 20357.1207 ANGLE = 54007.6699 DIHED = 76245.3661 1-4 NB = 25319.3529 1-4 EEL = 341138.9502 VDWAALS = 230179.8968 EELEC = -2879817.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 65255.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644668.6072 EKtot = 488418.1935 EPtot = -2133086.8007 BOND = 20235.5352 ANGLE = 54140.0397 DIHED = 76341.0529 1-4 NB = 25285.4067 1-4 EEL = 341137.3646 VDWAALS = 230437.2766 EELEC = -2880663.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 65256.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644674.4033 EKtot = 487548.3890 EPtot = -2132222.7923 BOND = 20359.4109 ANGLE = 54395.0801 DIHED = 76184.9134 1-4 NB = 25276.1643 1-4 EEL = 340994.1734 VDWAALS = 230733.0536 EELEC = -2880165.5882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 65257.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644666.0605 EKtot = 487111.2594 EPtot = -2131777.3199 BOND = 20615.1620 ANGLE = 54420.1988 DIHED = 76271.7191 1-4 NB = 25340.4729 1-4 EEL = 341041.9562 VDWAALS = 230522.0630 EELEC = -2879988.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 65258.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644670.1537 EKtot = 487548.0975 EPtot = -2132218.2511 BOND = 20447.7939 ANGLE = 54459.5314 DIHED = 76346.2969 1-4 NB = 25376.2089 1-4 EEL = 341015.0376 VDWAALS = 230556.3239 EELEC = -2880419.4438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 65259.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644670.0110 EKtot = 487372.2068 EPtot = -2132042.2177 BOND = 20445.8063 ANGLE = 54302.8848 DIHED = 76409.5073 1-4 NB = 25388.4931 1-4 EEL = 341288.5153 VDWAALS = 230322.9424 EELEC = -2880200.3670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 65260.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644670.8353 EKtot = 487153.3114 EPtot = -2131824.1467 BOND = 20676.0243 ANGLE = 54389.7389 DIHED = 76278.4737 1-4 NB = 25147.8572 1-4 EEL = 340772.7368 VDWAALS = 229417.6503 EELEC = -2878506.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 65261.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644668.1644 EKtot = 487348.8776 EPtot = -2132017.0420 BOND = 20523.0065 ANGLE = 54187.8976 DIHED = 76196.9266 1-4 NB = 25316.5957 1-4 EEL = 341189.5034 VDWAALS = 230458.9383 EELEC = -2879889.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 65262.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644672.1702 EKtot = 487460.2949 EPtot = -2132132.4651 BOND = 20474.7133 ANGLE = 54221.9373 DIHED = 76123.3353 1-4 NB = 25217.1014 1-4 EEL = 341034.5144 VDWAALS = 230139.6491 EELEC = -2879343.7158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 65263.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644671.2979 EKtot = 487912.3989 EPtot = -2132583.6968 BOND = 20414.8322 ANGLE = 54381.3922 DIHED = 76287.1042 1-4 NB = 25210.3143 1-4 EEL = 340995.3084 VDWAALS = 231783.5139 EELEC = -2881656.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 65264.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644669.7966 EKtot = 487908.4504 EPtot = -2132578.2470 BOND = 20334.1577 ANGLE = 54378.9272 DIHED = 76245.2845 1-4 NB = 25392.6620 1-4 EEL = 341096.7642 VDWAALS = 231382.9471 EELEC = -2881408.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 65265.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644665.7171 EKtot = 487010.8319 EPtot = -2131676.5489 BOND = 20420.0108 ANGLE = 54418.9536 DIHED = 76206.5727 1-4 NB = 25180.2525 1-4 EEL = 341385.9622 VDWAALS = 231356.7444 EELEC = -2880645.0452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 65266.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644669.9733 EKtot = 487881.4000 EPtot = -2132551.3734 BOND = 20551.3925 ANGLE = 54068.1475 DIHED = 76250.1020 1-4 NB = 25193.6015 1-4 EEL = 340983.5293 VDWAALS = 230138.8393 EELEC = -2879736.9855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 65267.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644663.1090 EKtot = 486952.3580 EPtot = -2131615.4670 BOND = 20315.9541 ANGLE = 54545.1674 DIHED = 76154.9576 1-4 NB = 25362.2547 1-4 EEL = 341263.4744 VDWAALS = 230657.8291 EELEC = -2879915.1042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 65268.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644666.5806 EKtot = 487300.9445 EPtot = -2131967.5252 BOND = 20276.8935 ANGLE = 54169.6534 DIHED = 76203.3011 1-4 NB = 25331.3105 1-4 EEL = 341278.9387 VDWAALS = 230068.9429 EELEC = -2879296.5654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 65269.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644671.3262 EKtot = 487736.4634 EPtot = -2132407.7896 BOND = 20491.3670 ANGLE = 53833.7246 DIHED = 76339.9604 1-4 NB = 25214.2072 1-4 EEL = 341382.9937 VDWAALS = 230615.2304 EELEC = -2880285.2729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 65270.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644677.1594 EKtot = 487950.7990 EPtot = -2132627.9584 BOND = 20515.6576 ANGLE = 54170.0578 DIHED = 76298.5519 1-4 NB = 25269.2505 1-4 EEL = 340989.6037 VDWAALS = 230191.7426 EELEC = -2880062.8224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 65271.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644671.8631 EKtot = 487652.8299 EPtot = -2132324.6929 BOND = 20225.5114 ANGLE = 54557.9083 DIHED = 76235.7413 1-4 NB = 25325.8704 1-4 EEL = 341367.3038 VDWAALS = 229184.6117 EELEC = -2879221.6399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 65272.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644669.8395 EKtot = 488075.2778 EPtot = -2132745.1174 BOND = 20562.1066 ANGLE = 54341.5883 DIHED = 76263.1340 1-4 NB = 25238.2063 1-4 EEL = 340877.8869 VDWAALS = 230840.8611 EELEC = -2880868.9006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 65273.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644669.5002 EKtot = 488025.3317 EPtot = -2132694.8319 BOND = 20538.4333 ANGLE = 54188.3777 DIHED = 76137.1744 1-4 NB = 25285.5093 1-4 EEL = 341261.9973 VDWAALS = 231440.1978 EELEC = -2881546.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 65274.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644667.7470 EKtot = 488179.9011 EPtot = -2132847.6481 BOND = 20454.8585 ANGLE = 54380.3452 DIHED = 76205.9654 1-4 NB = 25250.5541 1-4 EEL = 341239.8258 VDWAALS = 231978.2010 EELEC = -2882357.3981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 65275.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644666.7325 EKtot = 488011.3375 EPtot = -2132678.0699 BOND = 20387.5570 ANGLE = 54424.2185 DIHED = 76120.9433 1-4 NB = 25204.0052 1-4 EEL = 341025.4842 VDWAALS = 229868.2047 EELEC = -2879708.4828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 65276.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644670.6174 EKtot = 487885.9825 EPtot = -2132556.5999 BOND = 20410.7233 ANGLE = 54238.1756 DIHED = 76288.7980 1-4 NB = 25298.9936 1-4 EEL = 340808.4291 VDWAALS = 229519.8821 EELEC = -2879121.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 65277.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644667.0166 EKtot = 487970.8784 EPtot = -2132637.8950 BOND = 20431.9090 ANGLE = 54108.9865 DIHED = 76531.4480 1-4 NB = 25199.5204 1-4 EEL = 341167.6306 VDWAALS = 231062.0457 EELEC = -2881139.4353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 65278.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644667.3660 EKtot = 488452.7209 EPtot = -2133120.0869 BOND = 20458.2304 ANGLE = 54165.0570 DIHED = 76195.8660 1-4 NB = 25376.3413 1-4 EEL = 341201.8110 VDWAALS = 230175.6125 EELEC = -2880693.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 65279.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644671.1891 EKtot = 487935.1700 EPtot = -2132606.3591 BOND = 20375.5256 ANGLE = 54378.9231 DIHED = 76292.7414 1-4 NB = 25324.7170 1-4 EEL = 341395.0695 VDWAALS = 231271.4363 EELEC = -2881644.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 65280.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644668.9305 EKtot = 487524.1742 EPtot = -2132193.1047 BOND = 20771.3618 ANGLE = 54267.0845 DIHED = 76454.6131 1-4 NB = 25329.2156 1-4 EEL = 341030.7503 VDWAALS = 230557.7937 EELEC = -2880603.9238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 65281.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644668.9224 EKtot = 487857.3801 EPtot = -2132526.3025 BOND = 20819.0312 ANGLE = 54117.1543 DIHED = 76411.0578 1-4 NB = 25220.6142 1-4 EEL = 341256.9172 VDWAALS = 230337.9337 EELEC = -2880689.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 65282.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644674.2342 EKtot = 487645.2749 EPtot = -2132319.5091 BOND = 20459.0915 ANGLE = 54279.4934 DIHED = 76330.5435 1-4 NB = 25206.3833 1-4 EEL = 340760.2823 VDWAALS = 230869.2922 EELEC = -2880224.5953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 65283.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644675.0005 EKtot = 487567.7556 EPtot = -2132242.7561 BOND = 20669.2398 ANGLE = 54202.3939 DIHED = 76241.4137 1-4 NB = 25224.8190 1-4 EEL = 340628.8130 VDWAALS = 229923.4988 EELEC = -2879132.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 65284.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644673.0273 EKtot = 488396.5815 EPtot = -2133069.6089 BOND = 20518.8437 ANGLE = 54293.7330 DIHED = 76303.4409 1-4 NB = 25343.7862 1-4 EEL = 341153.5199 VDWAALS = 231992.0320 EELEC = -2882674.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 65285.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644671.3373 EKtot = 488018.2549 EPtot = -2132689.5923 BOND = 20434.3652 ANGLE = 54234.9405 DIHED = 76369.4768 1-4 NB = 25254.3547 1-4 EEL = 340999.3901 VDWAALS = 230564.4760 EELEC = -2880546.5956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 65286.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644673.9914 EKtot = 487912.3537 EPtot = -2132586.3452 BOND = 20321.1366 ANGLE = 54458.7763 DIHED = 76162.1966 1-4 NB = 25418.4065 1-4 EEL = 341212.8372 VDWAALS = 229783.5755 EELEC = -2879943.2739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 65287.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644666.3370 EKtot = 486856.3236 EPtot = -2131522.6606 BOND = 20602.3735 ANGLE = 54493.1570 DIHED = 76334.6449 1-4 NB = 25337.9092 1-4 EEL = 341264.3896 VDWAALS = 230357.3246 EELEC = -2879912.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 65288.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644671.3915 EKtot = 487601.5409 EPtot = -2132272.9323 BOND = 20648.7724 ANGLE = 54360.8318 DIHED = 76224.6621 1-4 NB = 25298.4082 1-4 EEL = 340877.3447 VDWAALS = 229694.3190 EELEC = -2879377.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 65289.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644666.1953 EKtot = 487459.2754 EPtot = -2132125.4707 BOND = 20367.8965 ANGLE = 54753.6296 DIHED = 76418.7926 1-4 NB = 25188.7093 1-4 EEL = 340826.2643 VDWAALS = 230959.5530 EELEC = -2880640.3160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 65290.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644670.6929 EKtot = 488120.8149 EPtot = -2132791.5077 BOND = 20494.5359 ANGLE = 54377.8666 DIHED = 76287.4353 1-4 NB = 25217.9263 1-4 EEL = 341245.4351 VDWAALS = 230905.8370 EELEC = -2881320.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 65291.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644672.6865 EKtot = 488082.8902 EPtot = -2132755.5767 BOND = 20321.9495 ANGLE = 54203.8460 DIHED = 76289.1293 1-4 NB = 25223.5413 1-4 EEL = 340934.3869 VDWAALS = 229656.7641 EELEC = -2879385.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 65292.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644672.8458 EKtot = 488505.8496 EPtot = -2133178.6954 BOND = 20447.9981 ANGLE = 54350.1099 DIHED = 76407.4676 1-4 NB = 25207.2354 1-4 EEL = 341053.2872 VDWAALS = 231222.2633 EELEC = -2881867.0567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 65293.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644668.1397 EKtot = 487458.5467 EPtot = -2132126.6864 BOND = 20418.4061 ANGLE = 54600.3561 DIHED = 76185.6347 1-4 NB = 25448.3949 1-4 EEL = 341025.7161 VDWAALS = 231063.1578 EELEC = -2880868.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 65294.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644671.0497 EKtot = 487969.2014 EPtot = -2132640.2511 BOND = 20527.5582 ANGLE = 54360.1884 DIHED = 76404.7073 1-4 NB = 25271.2423 1-4 EEL = 341304.7609 VDWAALS = 231000.7178 EELEC = -2881509.4260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 65295.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644666.9075 EKtot = 487422.2035 EPtot = -2132089.1111 BOND = 20598.9972 ANGLE = 54550.3006 DIHED = 76242.2216 1-4 NB = 25334.2586 1-4 EEL = 341180.9200 VDWAALS = 231217.4685 EELEC = -2881213.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 65296.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644668.0032 EKtot = 487885.3450 EPtot = -2132553.3482 BOND = 20551.0263 ANGLE = 54182.3852 DIHED = 76292.8848 1-4 NB = 25292.2244 1-4 EEL = 341026.7207 VDWAALS = 231683.3249 EELEC = -2881581.9145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 65297.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644669.4649 EKtot = 487770.7838 EPtot = -2132440.2488 BOND = 20425.7293 ANGLE = 54471.2250 DIHED = 76257.5288 1-4 NB = 25276.7582 1-4 EEL = 341211.8970 VDWAALS = 230514.3143 EELEC = -2880597.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 65298.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644670.6666 EKtot = 487615.6419 EPtot = -2132286.3085 BOND = 20315.4882 ANGLE = 54482.5322 DIHED = 76233.3442 1-4 NB = 25377.8125 1-4 EEL = 341172.5195 VDWAALS = 230643.2895 EELEC = -2880511.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 65299.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644671.2287 EKtot = 487768.4636 EPtot = -2132439.6923 BOND = 20457.2229 ANGLE = 54273.4672 DIHED = 76082.0514 1-4 NB = 25313.9679 1-4 EEL = 341064.1448 VDWAALS = 229769.7258 EELEC = -2879400.2723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 65300.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644668.3727 EKtot = 488257.9344 EPtot = -2132926.3070 BOND = 20302.6821 ANGLE = 54191.8208 DIHED = 76164.2528 1-4 NB = 25365.8078 1-4 EEL = 341288.5025 VDWAALS = 231133.9221 EELEC = -2881373.2950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 65301.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644674.5511 EKtot = 487943.5573 EPtot = -2132618.1084 BOND = 20494.9587 ANGLE = 54146.5781 DIHED = 76291.0537 1-4 NB = 25278.9922 1-4 EEL = 341240.7633 VDWAALS = 230885.8238 EELEC = -2880956.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 65302.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644669.6436 EKtot = 487894.3153 EPtot = -2132563.9588 BOND = 20618.0243 ANGLE = 54600.5741 DIHED = 76211.3735 1-4 NB = 25260.4572 1-4 EEL = 340841.3394 VDWAALS = 230360.9226 EELEC = -2880456.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 65303.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644674.9298 EKtot = 487807.1461 EPtot = -2132482.0759 BOND = 20723.5736 ANGLE = 54273.9404 DIHED = 76490.1561 1-4 NB = 25177.0641 1-4 EEL = 340869.9023 VDWAALS = 230674.0133 EELEC = -2880690.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 65304.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644669.5281 EKtot = 488160.3469 EPtot = -2132829.8750 BOND = 20928.6136 ANGLE = 54258.9489 DIHED = 76201.7833 1-4 NB = 25192.0190 1-4 EEL = 340908.9747 VDWAALS = 231409.5133 EELEC = -2881729.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 65305.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644674.1587 EKtot = 487344.2946 EPtot = -2132018.4534 BOND = 20560.8517 ANGLE = 54072.8273 DIHED = 76224.4437 1-4 NB = 25337.7512 1-4 EEL = 340779.2902 VDWAALS = 230384.2812 EELEC = -2879377.8986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 65306.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644672.5800 EKtot = 487622.5252 EPtot = -2132295.1052 BOND = 20255.5043 ANGLE = 54394.0302 DIHED = 76161.2179 1-4 NB = 25267.4739 1-4 EEL = 341148.5716 VDWAALS = 232261.3427 EELEC = -2881783.2458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 65307.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644672.5129 EKtot = 487968.0444 EPtot = -2132640.5573 BOND = 20631.5110 ANGLE = 54106.3382 DIHED = 76228.3308 1-4 NB = 25288.5707 1-4 EEL = 340857.1724 VDWAALS = 230943.0217 EELEC = -2880695.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 65308.000 TEMP(K) = 318.04 PRESS = 0.0 Etot = -1644667.0586 EKtot = 486512.0620 EPtot = -2131179.1206 BOND = 20501.3734 ANGLE = 54191.6566 DIHED = 76182.9388 1-4 NB = 25394.1256 1-4 EEL = 340941.1991 VDWAALS = 230281.1561 EELEC = -2878671.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 65309.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644672.8447 EKtot = 487899.1279 EPtot = -2132571.9727 BOND = 20521.3714 ANGLE = 54137.4925 DIHED = 76326.7216 1-4 NB = 25283.0201 1-4 EEL = 340959.9223 VDWAALS = 230242.4329 EELEC = -2880042.9335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 65310.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644670.7824 EKtot = 487537.7879 EPtot = -2132208.5703 BOND = 20678.6687 ANGLE = 54257.3008 DIHED = 76303.4771 1-4 NB = 25318.8923 1-4 EEL = 341083.1307 VDWAALS = 231015.7420 EELEC = -2880865.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 65311.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644669.9214 EKtot = 488083.0744 EPtot = -2132752.9958 BOND = 20586.9260 ANGLE = 54165.4840 DIHED = 76287.0059 1-4 NB = 25383.7860 1-4 EEL = 341288.5858 VDWAALS = 231508.7859 EELEC = -2881973.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 65312.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644675.7377 EKtot = 487561.5866 EPtot = -2132237.3243 BOND = 20624.4834 ANGLE = 54169.3194 DIHED = 76271.7648 1-4 NB = 25297.1675 1-4 EEL = 340886.3367 VDWAALS = 231349.3775 EELEC = -2880835.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 65313.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644668.9999 EKtot = 487880.3486 EPtot = -2132549.3485 BOND = 20600.2503 ANGLE = 54299.2235 DIHED = 76265.0473 1-4 NB = 25359.7069 1-4 EEL = 341130.5428 VDWAALS = 230079.2748 EELEC = -2880283.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 65314.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644668.6597 EKtot = 487565.7401 EPtot = -2132234.3998 BOND = 20527.1757 ANGLE = 54386.2501 DIHED = 76310.8832 1-4 NB = 25282.4658 1-4 EEL = 340870.3395 VDWAALS = 230522.7013 EELEC = -2880134.2153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 65315.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644667.3327 EKtot = 487597.3375 EPtot = -2132264.6702 BOND = 20471.5289 ANGLE = 54351.8245 DIHED = 76447.9552 1-4 NB = 25284.5681 1-4 EEL = 340811.0222 VDWAALS = 229956.3437 EELEC = -2879587.9127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 65316.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644666.6072 EKtot = 487633.3229 EPtot = -2132299.9302 BOND = 20701.6234 ANGLE = 54306.3301 DIHED = 76438.3688 1-4 NB = 25199.7397 1-4 EEL = 340972.5653 VDWAALS = 231342.3837 EELEC = -2881260.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 65317.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644669.3647 EKtot = 488508.8770 EPtot = -2133178.2417 BOND = 20588.9572 ANGLE = 54192.1936 DIHED = 76360.1055 1-4 NB = 25247.5891 1-4 EEL = 341035.8119 VDWAALS = 231799.5157 EELEC = -2882402.4146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 65318.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644663.3588 EKtot = 487954.4677 EPtot = -2132617.8264 BOND = 20618.4649 ANGLE = 54479.0778 DIHED = 76306.6051 1-4 NB = 25224.7783 1-4 EEL = 341026.9197 VDWAALS = 229343.2040 EELEC = -2879616.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 65319.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644669.0002 EKtot = 488042.5298 EPtot = -2132711.5300 BOND = 20485.3824 ANGLE = 54500.3687 DIHED = 76233.6819 1-4 NB = 25303.1436 1-4 EEL = 341049.1328 VDWAALS = 231775.9820 EELEC = -2882059.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 65320.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644676.2384 EKtot = 487963.1992 EPtot = -2132639.4376 BOND = 20481.6709 ANGLE = 54303.4039 DIHED = 76344.6184 1-4 NB = 25367.9897 1-4 EEL = 341224.0096 VDWAALS = 230362.9712 EELEC = -2880724.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 65321.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644669.0857 EKtot = 487847.4322 EPtot = -2132516.5179 BOND = 20663.6784 ANGLE = 54595.8487 DIHED = 76271.7454 1-4 NB = 25162.8231 1-4 EEL = 340979.0884 VDWAALS = 229948.2958 EELEC = -2880137.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 65322.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644669.9618 EKtot = 487612.3865 EPtot = -2132282.3483 BOND = 20587.9135 ANGLE = 54248.7717 DIHED = 76316.8829 1-4 NB = 25419.0666 1-4 EEL = 341010.9881 VDWAALS = 230246.7345 EELEC = -2880112.7057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 65323.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644673.4830 EKtot = 488442.8865 EPtot = -2133116.3695 BOND = 20372.8356 ANGLE = 54088.7048 DIHED = 76325.5627 1-4 NB = 25263.8239 1-4 EEL = 341212.2068 VDWAALS = 230265.2180 EELEC = -2880644.7213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 65324.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644669.2971 EKtot = 487584.9068 EPtot = -2132254.2039 BOND = 20510.2501 ANGLE = 54367.3178 DIHED = 76400.7433 1-4 NB = 25322.4774 1-4 EEL = 341003.2417 VDWAALS = 230854.4035 EELEC = -2880712.6376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 65325.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644666.3843 EKtot = 487089.5438 EPtot = -2131755.9282 BOND = 20517.6723 ANGLE = 54274.9719 DIHED = 76466.2949 1-4 NB = 25150.4170 1-4 EEL = 340925.1152 VDWAALS = 230461.5170 EELEC = -2879551.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 65326.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644664.6036 EKtot = 487840.7747 EPtot = -2132505.3782 BOND = 20511.5725 ANGLE = 54168.0626 DIHED = 76178.9143 1-4 NB = 25236.1894 1-4 EEL = 340855.2422 VDWAALS = 231327.2706 EELEC = -2880782.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 65327.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644663.0192 EKtot = 487232.2885 EPtot = -2131895.3077 BOND = 20387.1751 ANGLE = 54253.9228 DIHED = 76253.6892 1-4 NB = 25280.3668 1-4 EEL = 340947.1346 VDWAALS = 230036.9091 EELEC = -2879054.5055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 65328.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644664.5807 EKtot = 487383.5415 EPtot = -2132048.1222 BOND = 20402.3161 ANGLE = 54251.3224 DIHED = 76429.3188 1-4 NB = 25327.2075 1-4 EEL = 340832.7778 VDWAALS = 230863.1021 EELEC = -2880154.1668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 65329.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644672.2630 EKtot = 488357.9007 EPtot = -2133030.1637 BOND = 20648.6984 ANGLE = 54135.0418 DIHED = 76370.8570 1-4 NB = 25209.5922 1-4 EEL = 340778.2903 VDWAALS = 229650.0727 EELEC = -2879822.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 65330.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644675.8890 EKtot = 487883.5502 EPtot = -2132559.4393 BOND = 20358.2879 ANGLE = 54047.5768 DIHED = 76500.0462 1-4 NB = 25298.0810 1-4 EEL = 340884.3417 VDWAALS = 230039.2259 EELEC = -2879686.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 65331.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644667.5302 EKtot = 487646.7814 EPtot = -2132314.3116 BOND = 20488.2039 ANGLE = 54328.3213 DIHED = 76257.9428 1-4 NB = 25341.1494 1-4 EEL = 341035.6688 VDWAALS = 231195.3962 EELEC = -2880960.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 65332.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644673.0014 EKtot = 488304.3790 EPtot = -2132977.3804 BOND = 20385.8867 ANGLE = 54257.1790 DIHED = 76139.4402 1-4 NB = 25227.5570 1-4 EEL = 340993.1452 VDWAALS = 230281.9947 EELEC = -2880262.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 65333.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644670.5024 EKtot = 487654.8795 EPtot = -2132325.3820 BOND = 20530.1580 ANGLE = 54343.4619 DIHED = 76348.2760 1-4 NB = 25217.4700 1-4 EEL = 340904.8597 VDWAALS = 230134.8578 EELEC = -2879804.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 65334.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644665.3968 EKtot = 487211.3811 EPtot = -2131876.7779 BOND = 20604.4825 ANGLE = 54163.1469 DIHED = 76433.4521 1-4 NB = 25175.7896 1-4 EEL = 340730.5515 VDWAALS = 229593.1002 EELEC = -2878577.3007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 65335.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644675.2106 EKtot = 488614.3477 EPtot = -2133289.5582 BOND = 20370.1610 ANGLE = 54081.0335 DIHED = 76477.6952 1-4 NB = 25341.0059 1-4 EEL = 341041.3440 VDWAALS = 230852.0409 EELEC = -2881452.8388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 65336.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644670.8494 EKtot = 488495.6451 EPtot = -2133166.4945 BOND = 20532.8465 ANGLE = 53890.7298 DIHED = 76346.7732 1-4 NB = 25198.7653 1-4 EEL = 341072.8637 VDWAALS = 230844.5633 EELEC = -2881053.0363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 65337.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644675.6399 EKtot = 487465.1657 EPtot = -2132140.8056 BOND = 20492.4186 ANGLE = 54438.8593 DIHED = 76223.6545 1-4 NB = 25214.6998 1-4 EEL = 340679.4592 VDWAALS = 230459.8011 EELEC = -2879649.6982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 65338.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644669.1604 EKtot = 487624.9182 EPtot = -2132294.0786 BOND = 20300.4350 ANGLE = 54632.3162 DIHED = 76203.6627 1-4 NB = 25192.2913 1-4 EEL = 341024.4151 VDWAALS = 230666.4171 EELEC = -2880313.6158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 65339.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644662.5566 EKtot = 487295.7130 EPtot = -2131958.2696 BOND = 20514.3043 ANGLE = 54503.0795 DIHED = 76363.3892 1-4 NB = 25278.5003 1-4 EEL = 341042.8536 VDWAALS = 230066.3206 EELEC = -2879726.7171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 65340.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644659.8352 EKtot = 487520.6245 EPtot = -2132180.4597 BOND = 20489.2169 ANGLE = 54580.4035 DIHED = 76103.0972 1-4 NB = 25252.5049 1-4 EEL = 341094.8974 VDWAALS = 230234.4954 EELEC = -2879935.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 65341.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644667.9811 EKtot = 488098.1599 EPtot = -2132766.1410 BOND = 20393.7855 ANGLE = 54512.1236 DIHED = 76454.2625 1-4 NB = 25216.7471 1-4 EEL = 341154.6017 VDWAALS = 232697.1172 EELEC = -2883194.7785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 65342.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644665.9721 EKtot = 486840.3821 EPtot = -2131506.3543 BOND = 20329.0984 ANGLE = 54585.7915 DIHED = 76355.4566 1-4 NB = 25347.1153 1-4 EEL = 341016.3124 VDWAALS = 231547.8679 EELEC = -2880687.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 65343.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644667.5263 EKtot = 487762.2106 EPtot = -2132429.7369 BOND = 20574.7222 ANGLE = 54261.1202 DIHED = 76373.7295 1-4 NB = 25236.6803 1-4 EEL = 341016.7762 VDWAALS = 231386.9259 EELEC = -2881279.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 65344.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644670.3105 EKtot = 487706.7532 EPtot = -2132377.0637 BOND = 20406.3447 ANGLE = 54542.0843 DIHED = 76273.1169 1-4 NB = 25254.9868 1-4 EEL = 340876.2187 VDWAALS = 230276.1974 EELEC = -2880006.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 65345.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644668.9425 EKtot = 487873.4226 EPtot = -2132542.3651 BOND = 20596.8479 ANGLE = 54221.9912 DIHED = 76341.5874 1-4 NB = 25253.1967 1-4 EEL = 340700.9671 VDWAALS = 231496.7881 EELEC = -2881153.7434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 65346.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644664.3267 EKtot = 486985.6346 EPtot = -2131649.9613 BOND = 20409.3271 ANGLE = 54551.1215 DIHED = 76437.8632 1-4 NB = 25364.8186 1-4 EEL = 341196.8628 VDWAALS = 229203.8964 EELEC = -2878813.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 65347.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644666.6184 EKtot = 487106.6777 EPtot = -2131773.2961 BOND = 20686.2308 ANGLE = 54522.7242 DIHED = 76357.4598 1-4 NB = 25264.4025 1-4 EEL = 340902.1461 VDWAALS = 231196.1709 EELEC = -2880702.4304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 65348.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644674.9964 EKtot = 487756.5911 EPtot = -2132431.5875 BOND = 20475.3268 ANGLE = 54297.4911 DIHED = 76362.2892 1-4 NB = 25156.5246 1-4 EEL = 341143.5422 VDWAALS = 230626.9518 EELEC = -2880493.7133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 65349.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644666.7025 EKtot = 487133.4213 EPtot = -2131800.1238 BOND = 20594.3761 ANGLE = 54386.3511 DIHED = 76345.8799 1-4 NB = 25198.9835 1-4 EEL = 340903.5190 VDWAALS = 230318.1930 EELEC = -2879547.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 65350.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644665.8721 EKtot = 486673.2996 EPtot = -2131339.1717 BOND = 20331.9115 ANGLE = 54372.6499 DIHED = 76423.2956 1-4 NB = 25451.6899 1-4 EEL = 341312.8182 VDWAALS = 230674.3211 EELEC = -2879905.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 65351.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644667.0724 EKtot = 487636.2030 EPtot = -2132303.2755 BOND = 20551.6074 ANGLE = 54515.2310 DIHED = 76390.7995 1-4 NB = 25302.8563 1-4 EEL = 341260.3249 VDWAALS = 230521.1376 EELEC = -2880845.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 65352.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644670.1386 EKtot = 488604.8746 EPtot = -2133275.0132 BOND = 20557.3158 ANGLE = 54142.4553 DIHED = 76303.9117 1-4 NB = 25357.7426 1-4 EEL = 341419.9879 VDWAALS = 230580.9412 EELEC = -2881637.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 65353.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644668.5619 EKtot = 488507.5534 EPtot = -2133176.1153 BOND = 20522.8504 ANGLE = 54410.3909 DIHED = 76430.1621 1-4 NB = 25212.3759 1-4 EEL = 340789.7077 VDWAALS = 229468.7750 EELEC = -2880010.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 65354.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644667.1622 EKtot = 487184.5544 EPtot = -2131851.7166 BOND = 20570.9382 ANGLE = 54565.4870 DIHED = 76438.3263 1-4 NB = 25215.5996 1-4 EEL = 341029.7369 VDWAALS = 231153.0026 EELEC = -2880824.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 65355.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644666.5847 EKtot = 487827.3835 EPtot = -2132493.9682 BOND = 20305.7150 ANGLE = 54489.9052 DIHED = 76374.9225 1-4 NB = 25215.0152 1-4 EEL = 340934.4422 VDWAALS = 230792.3590 EELEC = -2880606.3274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 65356.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644676.0568 EKtot = 487277.9720 EPtot = -2131954.0287 BOND = 20280.1301 ANGLE = 54352.1115 DIHED = 76240.5966 1-4 NB = 25256.6783 1-4 EEL = 341119.0392 VDWAALS = 230724.3899 EELEC = -2879926.9744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 65357.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644668.7481 EKtot = 487677.3818 EPtot = -2132346.1299 BOND = 20521.8434 ANGLE = 54427.7430 DIHED = 76237.9930 1-4 NB = 25312.6332 1-4 EEL = 341000.7029 VDWAALS = 230560.1482 EELEC = -2880407.1935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 65358.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644667.1900 EKtot = 487322.3423 EPtot = -2131989.5324 BOND = 20655.1158 ANGLE = 54291.5148 DIHED = 76371.1488 1-4 NB = 25350.1042 1-4 EEL = 341224.5050 VDWAALS = 230360.6136 EELEC = -2880242.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 65359.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644669.2874 EKtot = 487763.1499 EPtot = -2132432.4373 BOND = 20739.3533 ANGLE = 54186.7278 DIHED = 76433.2637 1-4 NB = 25295.1199 1-4 EEL = 340861.3618 VDWAALS = 231877.6596 EELEC = -2881825.9232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 65360.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644666.8066 EKtot = 487795.5597 EPtot = -2132462.3663 BOND = 20491.2748 ANGLE = 54455.8787 DIHED = 76346.8565 1-4 NB = 25194.8792 1-4 EEL = 340785.5001 VDWAALS = 230185.7629 EELEC = -2879922.5183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 65361.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644676.2995 EKtot = 488772.8423 EPtot = -2133449.1419 BOND = 20609.1479 ANGLE = 54122.4226 DIHED = 76295.2287 1-4 NB = 25198.1346 1-4 EEL = 341097.1889 VDWAALS = 229985.1177 EELEC = -2880756.3822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 65362.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644668.3492 EKtot = 487004.2378 EPtot = -2131672.5870 BOND = 20540.4894 ANGLE = 54356.9457 DIHED = 76198.7583 1-4 NB = 25199.1473 1-4 EEL = 341038.8456 VDWAALS = 229868.1616 EELEC = -2878874.9350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 65363.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644668.1995 EKtot = 486984.7256 EPtot = -2131652.9251 BOND = 20449.6403 ANGLE = 54458.4090 DIHED = 76189.2710 1-4 NB = 25353.9287 1-4 EEL = 341074.7872 VDWAALS = 230522.5792 EELEC = -2879701.5406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 65364.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644672.9668 EKtot = 487525.9846 EPtot = -2132198.9514 BOND = 20607.4837 ANGLE = 54281.2470 DIHED = 76497.9127 1-4 NB = 25320.6019 1-4 EEL = 340715.2312 VDWAALS = 231087.2928 EELEC = -2880708.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 65365.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644672.3069 EKtot = 487542.9551 EPtot = -2132215.2619 BOND = 20668.5117 ANGLE = 54261.0413 DIHED = 76403.6308 1-4 NB = 25196.4136 1-4 EEL = 341074.4012 VDWAALS = 230447.2201 EELEC = -2880266.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 65366.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644669.4634 EKtot = 487664.2075 EPtot = -2132333.6709 BOND = 20523.2524 ANGLE = 54469.3749 DIHED = 76504.2598 1-4 NB = 25335.4119 1-4 EEL = 341301.7486 VDWAALS = 231134.4844 EELEC = -2881602.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 65367.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644671.6762 EKtot = 487885.0429 EPtot = -2132556.7191 BOND = 20716.0687 ANGLE = 54347.9519 DIHED = 76502.9632 1-4 NB = 25325.9044 1-4 EEL = 341060.3859 VDWAALS = 230289.0970 EELEC = -2880799.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 65368.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644666.2899 EKtot = 487646.8756 EPtot = -2132313.1655 BOND = 20565.1219 ANGLE = 54451.3228 DIHED = 76285.1620 1-4 NB = 25236.4559 1-4 EEL = 341025.2751 VDWAALS = 230157.4690 EELEC = -2880033.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 65369.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644663.7307 EKtot = 487841.3395 EPtot = -2132505.0702 BOND = 20724.1586 ANGLE = 54516.0271 DIHED = 76226.0389 1-4 NB = 25168.7355 1-4 EEL = 340918.7379 VDWAALS = 230203.9850 EELEC = -2880262.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 65370.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644665.6690 EKtot = 487560.8462 EPtot = -2132226.5152 BOND = 20610.4121 ANGLE = 54202.4085 DIHED = 76302.9891 1-4 NB = 25248.7163 1-4 EEL = 340902.7084 VDWAALS = 232393.7707 EELEC = -2881887.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 65371.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644672.0728 EKtot = 487759.3660 EPtot = -2132431.4387 BOND = 20428.9271 ANGLE = 54297.2413 DIHED = 76207.9540 1-4 NB = 25326.0690 1-4 EEL = 341202.2070 VDWAALS = 230261.0931 EELEC = -2880154.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 65372.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644674.4702 EKtot = 488387.8840 EPtot = -2133062.3542 BOND = 20443.7741 ANGLE = 54200.8226 DIHED = 76332.5252 1-4 NB = 25270.4250 1-4 EEL = 341076.2050 VDWAALS = 231184.7321 EELEC = -2881570.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 65373.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644668.4303 EKtot = 487503.4482 EPtot = -2132171.8784 BOND = 20436.7995 ANGLE = 54018.8684 DIHED = 76475.5805 1-4 NB = 25263.2978 1-4 EEL = 341077.8525 VDWAALS = 229468.6950 EELEC = -2878912.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 65374.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644670.4568 EKtot = 488472.6505 EPtot = -2133143.1073 BOND = 20456.6548 ANGLE = 54227.7856 DIHED = 76358.1729 1-4 NB = 25176.9885 1-4 EEL = 340940.7488 VDWAALS = 231757.0234 EELEC = -2882060.4813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 65375.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644674.5647 EKtot = 487933.4072 EPtot = -2132607.9719 BOND = 20362.8876 ANGLE = 54117.6512 DIHED = 76288.8106 1-4 NB = 25282.0776 1-4 EEL = 341076.4309 VDWAALS = 231188.4011 EELEC = -2880924.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 65376.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644673.1087 EKtot = 487248.4664 EPtot = -2131921.5751 BOND = 20504.2046 ANGLE = 54221.0922 DIHED = 76250.6724 1-4 NB = 25384.5314 1-4 EEL = 341235.9191 VDWAALS = 230241.3974 EELEC = -2879759.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 65377.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644671.4666 EKtot = 487879.0476 EPtot = -2132550.5142 BOND = 20529.1400 ANGLE = 54168.9342 DIHED = 76523.8565 1-4 NB = 25225.4160 1-4 EEL = 340983.9731 VDWAALS = 230546.4353 EELEC = -2880528.2693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 65378.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644669.3064 EKtot = 488189.4365 EPtot = -2132858.7429 BOND = 20501.3852 ANGLE = 54494.0926 DIHED = 76385.2019 1-4 NB = 25205.0290 1-4 EEL = 340894.9971 VDWAALS = 230800.4255 EELEC = -2881139.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 65379.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644662.2603 EKtot = 487036.4476 EPtot = -2131698.7079 BOND = 20578.6361 ANGLE = 54459.6664 DIHED = 76246.2873 1-4 NB = 25312.2133 1-4 EEL = 341162.4285 VDWAALS = 230714.2964 EELEC = -2880172.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 65380.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644671.6685 EKtot = 487300.4369 EPtot = -2131972.1054 BOND = 20717.7634 ANGLE = 54315.9812 DIHED = 76152.1153 1-4 NB = 25209.1034 1-4 EEL = 341069.3545 VDWAALS = 229462.8458 EELEC = -2878899.2689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 65381.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644670.8227 EKtot = 488074.6990 EPtot = -2132745.5218 BOND = 20631.1318 ANGLE = 54188.9742 DIHED = 76392.5458 1-4 NB = 25183.7289 1-4 EEL = 341050.4023 VDWAALS = 231202.4867 EELEC = -2881394.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 65382.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644671.7270 EKtot = 487487.7296 EPtot = -2132159.4565 BOND = 20764.8721 ANGLE = 54388.9696 DIHED = 76327.2390 1-4 NB = 25309.7981 1-4 EEL = 340843.4832 VDWAALS = 231026.9841 EELEC = -2880820.8027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 65383.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644675.8057 EKtot = 487704.3035 EPtot = -2132380.1092 BOND = 20546.4811 ANGLE = 54767.0087 DIHED = 76340.7615 1-4 NB = 25205.3410 1-4 EEL = 340854.3838 VDWAALS = 231712.3877 EELEC = -2881806.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 65384.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644667.1121 EKtot = 487280.4664 EPtot = -2131947.5785 BOND = 20481.3027 ANGLE = 54584.0481 DIHED = 76394.9282 1-4 NB = 25200.7111 1-4 EEL = 340741.0510 VDWAALS = 229577.3472 EELEC = -2878926.9668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 65385.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644671.1977 EKtot = 487687.3679 EPtot = -2132358.5656 BOND = 20498.3528 ANGLE = 54600.8299 DIHED = 76431.8673 1-4 NB = 25254.2746 1-4 EEL = 340782.8411 VDWAALS = 229853.2105 EELEC = -2879779.9417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 65386.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644669.2213 EKtot = 487156.7356 EPtot = -2131825.9569 BOND = 20562.9252 ANGLE = 54763.4280 DIHED = 76373.4483 1-4 NB = 25156.6976 1-4 EEL = 341089.1332 VDWAALS = 230062.9676 EELEC = -2879834.5568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 65387.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644672.5634 EKtot = 488360.8169 EPtot = -2133033.3803 BOND = 20418.4337 ANGLE = 54304.5956 DIHED = 76185.4195 1-4 NB = 25365.3092 1-4 EEL = 341121.2103 VDWAALS = 231329.9090 EELEC = -2881758.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 65388.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644662.8149 EKtot = 487447.1229 EPtot = -2132109.9379 BOND = 20523.8527 ANGLE = 54523.2097 DIHED = 76208.3064 1-4 NB = 25358.9269 1-4 EEL = 340811.8535 VDWAALS = 229726.8072 EELEC = -2879262.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 65389.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644671.0613 EKtot = 487988.8112 EPtot = -2132659.8725 BOND = 20487.0146 ANGLE = 54156.6254 DIHED = 76413.0320 1-4 NB = 25289.0438 1-4 EEL = 340960.5616 VDWAALS = 229196.1991 EELEC = -2879162.3490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 65390.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644672.4198 EKtot = 487897.2384 EPtot = -2132569.6582 BOND = 20539.4813 ANGLE = 54082.1866 DIHED = 76383.3792 1-4 NB = 25207.6547 1-4 EEL = 341068.1570 VDWAALS = 230628.6208 EELEC = -2880479.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 65391.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644670.3287 EKtot = 487866.6148 EPtot = -2132536.9435 BOND = 20675.8066 ANGLE = 53954.7682 DIHED = 76576.3214 1-4 NB = 25223.2992 1-4 EEL = 340988.4250 VDWAALS = 231446.8244 EELEC = -2881402.3882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 65392.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644676.9155 EKtot = 487714.2824 EPtot = -2132391.1979 BOND = 20517.4807 ANGLE = 54113.6797 DIHED = 76292.6160 1-4 NB = 25382.1946 1-4 EEL = 341055.6278 VDWAALS = 230311.0592 EELEC = -2880063.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 65393.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644673.4267 EKtot = 488302.1967 EPtot = -2132975.6234 BOND = 20790.3926 ANGLE = 54255.1574 DIHED = 76234.5198 1-4 NB = 25298.2942 1-4 EEL = 340864.5683 VDWAALS = 229951.9679 EELEC = -2880370.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 65394.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644668.7773 EKtot = 487867.0358 EPtot = -2132535.8132 BOND = 20696.2859 ANGLE = 54302.3956 DIHED = 76205.3694 1-4 NB = 25231.8995 1-4 EEL = 340968.0657 VDWAALS = 231389.6164 EELEC = -2881329.4456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 65395.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644670.8130 EKtot = 487217.9993 EPtot = -2131888.8122 BOND = 20528.1541 ANGLE = 54386.4195 DIHED = 76282.3860 1-4 NB = 25377.5398 1-4 EEL = 341122.9752 VDWAALS = 230799.4928 EELEC = -2880385.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 65396.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644678.2379 EKtot = 488235.9655 EPtot = -2132914.2034 BOND = 20424.3187 ANGLE = 54346.0245 DIHED = 76273.2528 1-4 NB = 25226.9766 1-4 EEL = 341192.6020 VDWAALS = 231570.6101 EELEC = -2881947.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 65397.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644676.5112 EKtot = 487917.3807 EPtot = -2132593.8919 BOND = 20500.7118 ANGLE = 54194.3778 DIHED = 76428.3163 1-4 NB = 25176.1457 1-4 EEL = 340796.5109 VDWAALS = 230141.5085 EELEC = -2879831.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 65398.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644667.6161 EKtot = 488041.1194 EPtot = -2132708.7355 BOND = 20330.7448 ANGLE = 54343.4487 DIHED = 76297.0237 1-4 NB = 25309.3281 1-4 EEL = 341132.2107 VDWAALS = 231211.6128 EELEC = -2881333.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 65399.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644668.2407 EKtot = 487661.9961 EPtot = -2132330.2369 BOND = 20548.4038 ANGLE = 54443.5725 DIHED = 76429.6107 1-4 NB = 25163.3687 1-4 EEL = 341100.2918 VDWAALS = 230162.8311 EELEC = -2880178.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 65400.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644666.8895 EKtot = 488608.1682 EPtot = -2133275.0577 BOND = 20269.1934 ANGLE = 54296.2129 DIHED = 76103.5562 1-4 NB = 25366.4674 1-4 EEL = 341287.8177 VDWAALS = 231041.8052 EELEC = -2881640.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 65400.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644673.0192 EKtot = 487736.1510 EPtot = -2132409.1701 BOND = 20495.7752 ANGLE = 54311.9424 DIHED = 76282.7133 1-4 NB = 25284.4422 1-4 EEL = 341147.1673 VDWAALS = 230664.2501 EELEC = -2880595.4606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 65400.000 TEMP(K) = 0.28 PRESS = 0.0 Etot = 4.4955 EKtot = 431.9301 EPtot = 433.1159 BOND = 124.1434 ANGLE = 180.7462 DIHED = 99.0316 1-4 NB = 73.0358 1-4 EEL = 184.6185 VDWAALS = 686.4401 EELEC = 880.7815 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.8075 Ewald error estimate: 0.1927E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10897.10 24.26 | Nonbond 31930.86 71.09 | Bond 12.08 0.03 | Angle 93.52 0.21 | Dihedral 389.80 0.87 | Shake 809.36 1.80 | RunMD 785.37 1.75 | Other 0.62 0.00 | ------------------------------ | Total 44918.70 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4152.36 9.24 | Build List 1408.28 3.14 | --------------------------------- | Total 5560.64 12.38 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16457.48 36.64 | Exclude Masked 476.17 1.06 | Other 1464.97 3.26 | --------------------------------- | Total 18398.61 40.96 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 499.58 1.11 | Grid Charges 545.75 1.21 | Scalar Sum 1983.05 4.41 | Gradient Sum 941.22 2.10 | FFT 3777.97 8.41 | --------------------------------- | Total 7747.57 17.25 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.47 0.46 | Image Reassign 14.61 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.66 0.50 | Master Setup CPU time: 5.94 seconds | Master NonSetup CPU time: 46943.85 seconds | Master Total CPU time: 46949.80 seconds 13.04 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 47046 seconds | Master Total wall time: 47052 seconds 13.07 hours