------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/22/2008 at 11:34:43 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod73.out | INPCRD: 116_1XCK_apo_temp320_prod72.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod73.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod73.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 = 87400.000 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) = 87401.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644303.7158 EKtot = 487679.0731 EPtot = -2131982.7889 BOND = 20535.5573 ANGLE = 54474.5152 DIHED = 76180.8662 1-4 NB = 25163.0063 1-4 EEL = 341321.4195 VDWAALS = 230076.1408 EELEC = -2879734.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 87402.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644300.9834 EKtot = 487202.0186 EPtot = -2131503.0020 BOND = 20432.3137 ANGLE = 54369.1017 DIHED = 76156.3664 1-4 NB = 25279.7574 1-4 EEL = 341431.4848 VDWAALS = 232605.7247 EELEC = -2881777.7507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 87403.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644308.1851 EKtot = 488130.9678 EPtot = -2132439.1529 BOND = 20471.0452 ANGLE = 54118.7777 DIHED = 76316.8211 1-4 NB = 25221.9728 1-4 EEL = 341283.6148 VDWAALS = 230923.0783 EELEC = -2880774.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 87404.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644306.0195 EKtot = 487432.1132 EPtot = -2131738.1327 BOND = 20377.3038 ANGLE = 54503.5781 DIHED = 76270.7982 1-4 NB = 25285.6934 1-4 EEL = 341444.2112 VDWAALS = 230954.9579 EELEC = -2880574.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 87405.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644309.1729 EKtot = 487534.8023 EPtot = -2131843.9752 BOND = 20635.8016 ANGLE = 54265.3325 DIHED = 76386.9675 1-4 NB = 25214.0920 1-4 EEL = 341496.1997 VDWAALS = 230003.2378 EELEC = -2879845.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 87406.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644309.3828 EKtot = 487445.8750 EPtot = -2131755.2578 BOND = 20681.9026 ANGLE = 54449.0406 DIHED = 76369.5834 1-4 NB = 25253.7854 1-4 EEL = 341554.8403 VDWAALS = 230547.9249 EELEC = -2880612.3351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 87407.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644310.8404 EKtot = 487785.5821 EPtot = -2132096.4225 BOND = 20409.0859 ANGLE = 54372.8681 DIHED = 76345.6602 1-4 NB = 25304.0383 1-4 EEL = 341538.6442 VDWAALS = 231887.5242 EELEC = -2881954.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 87408.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644303.3614 EKtot = 487426.4353 EPtot = -2131729.7967 BOND = 20384.7631 ANGLE = 54125.6141 DIHED = 76161.3770 1-4 NB = 25301.1697 1-4 EEL = 341622.1255 VDWAALS = 229243.3192 EELEC = -2878568.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 87409.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644306.2562 EKtot = 487546.0211 EPtot = -2131852.2774 BOND = 20539.3953 ANGLE = 54448.4654 DIHED = 76189.5051 1-4 NB = 25242.4630 1-4 EEL = 341435.9210 VDWAALS = 230422.7308 EELEC = -2880130.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 87410.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644304.5071 EKtot = 487940.3720 EPtot = -2132244.8791 BOND = 20571.2072 ANGLE = 54300.4285 DIHED = 76240.7965 1-4 NB = 25226.9842 1-4 EEL = 341327.0974 VDWAALS = 231125.6033 EELEC = -2881036.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 87411.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644306.3533 EKtot = 487467.8512 EPtot = -2131774.2045 BOND = 20451.1997 ANGLE = 54274.8403 DIHED = 76256.0023 1-4 NB = 25235.4018 1-4 EEL = 341366.0519 VDWAALS = 230534.7643 EELEC = -2879892.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 87412.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644308.0586 EKtot = 488468.3362 EPtot = -2132776.3948 BOND = 20392.0460 ANGLE = 54567.6882 DIHED = 76272.1300 1-4 NB = 25163.1188 1-4 EEL = 341405.7047 VDWAALS = 232218.9267 EELEC = -2882796.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 87413.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644309.3842 EKtot = 488342.4274 EPtot = -2132651.8116 BOND = 20253.4138 ANGLE = 54549.7521 DIHED = 76258.6917 1-4 NB = 25207.4162 1-4 EEL = 341587.6574 VDWAALS = 230589.4888 EELEC = -2881098.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 87414.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644305.2360 EKtot = 487840.7380 EPtot = -2132145.9740 BOND = 20702.0526 ANGLE = 53900.7180 DIHED = 76192.4746 1-4 NB = 25182.1141 1-4 EEL = 341531.9085 VDWAALS = 230384.2521 EELEC = -2880039.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 87415.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644307.0503 EKtot = 487752.0007 EPtot = -2132059.0510 BOND = 20589.1645 ANGLE = 54277.2391 DIHED = 76117.1079 1-4 NB = 25278.2945 1-4 EEL = 341424.7340 VDWAALS = 230348.8654 EELEC = -2880094.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 87416.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644309.2949 EKtot = 487697.5983 EPtot = -2132006.8932 BOND = 20214.9057 ANGLE = 54526.2044 DIHED = 76334.3287 1-4 NB = 25352.6953 1-4 EEL = 341532.2836 VDWAALS = 230808.6356 EELEC = -2880775.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 87417.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644305.7376 EKtot = 487690.6389 EPtot = -2131996.3765 BOND = 20341.0763 ANGLE = 54534.0474 DIHED = 76383.9279 1-4 NB = 25230.0784 1-4 EEL = 341459.1358 VDWAALS = 231452.6709 EELEC = -2881397.3133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 87418.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644306.1406 EKtot = 488032.2536 EPtot = -2132338.3942 BOND = 20455.8900 ANGLE = 54630.4121 DIHED = 76184.5627 1-4 NB = 25218.4342 1-4 EEL = 341354.2543 VDWAALS = 229949.5155 EELEC = -2880131.4630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 87419.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644306.0616 EKtot = 487308.7417 EPtot = -2131614.8033 BOND = 20611.8280 ANGLE = 54545.3662 DIHED = 76292.7730 1-4 NB = 25182.4929 1-4 EEL = 341131.1967 VDWAALS = 230524.5171 EELEC = -2879902.9772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 87420.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644307.3046 EKtot = 488091.6016 EPtot = -2132398.9062 BOND = 20397.2258 ANGLE = 54193.2472 DIHED = 76091.0469 1-4 NB = 25371.3627 1-4 EEL = 341745.4009 VDWAALS = 231218.1963 EELEC = -2881415.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 87421.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644304.8054 EKtot = 487530.6707 EPtot = -2131835.4762 BOND = 20501.8341 ANGLE = 54450.4625 DIHED = 76224.5347 1-4 NB = 25143.9300 1-4 EEL = 341288.1786 VDWAALS = 231070.1944 EELEC = -2880514.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 87422.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644307.4879 EKtot = 488065.1518 EPtot = -2132372.6398 BOND = 20429.5365 ANGLE = 54587.5293 DIHED = 76136.7025 1-4 NB = 25219.7503 1-4 EEL = 341425.5144 VDWAALS = 230737.0167 EELEC = -2880908.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 87423.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644299.7004 EKtot = 487641.1627 EPtot = -2131940.8631 BOND = 20454.6285 ANGLE = 54747.2181 DIHED = 76219.5920 1-4 NB = 25307.5240 1-4 EEL = 341356.7677 VDWAALS = 231409.0125 EELEC = -2881435.6058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 87424.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644309.3194 EKtot = 488242.0196 EPtot = -2132551.3390 BOND = 20361.4446 ANGLE = 54308.1446 DIHED = 76191.9559 1-4 NB = 25370.8087 1-4 EEL = 341561.9091 VDWAALS = 230229.0424 EELEC = -2880574.6444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 87425.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644310.6190 EKtot = 488151.0808 EPtot = -2132461.6998 BOND = 20588.0723 ANGLE = 54229.1526 DIHED = 76277.4698 1-4 NB = 25284.0618 1-4 EEL = 341487.8339 VDWAALS = 230895.2743 EELEC = -2881223.5645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 87426.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644304.4497 EKtot = 487656.1266 EPtot = -2131960.5763 BOND = 20440.2341 ANGLE = 54423.4758 DIHED = 76238.8524 1-4 NB = 25232.9959 1-4 EEL = 341388.9068 VDWAALS = 230668.7132 EELEC = -2880353.7544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 87427.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644307.0514 EKtot = 487369.9731 EPtot = -2131677.0245 BOND = 20568.8238 ANGLE = 54357.0899 DIHED = 76321.3628 1-4 NB = 25209.8161 1-4 EEL = 341642.4044 VDWAALS = 229830.8753 EELEC = -2879607.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 87428.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644306.0025 EKtot = 487690.2944 EPtot = -2131996.2969 BOND = 20308.6714 ANGLE = 54322.2222 DIHED = 76230.9799 1-4 NB = 25169.6211 1-4 EEL = 341459.9383 VDWAALS = 230998.6917 EELEC = -2880486.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 87429.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644306.1448 EKtot = 487354.8076 EPtot = -2131660.9524 BOND = 20296.3963 ANGLE = 54928.6785 DIHED = 76290.4897 1-4 NB = 25222.8878 1-4 EEL = 341406.4833 VDWAALS = 229276.2382 EELEC = -2879082.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 87430.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644312.4476 EKtot = 488339.1223 EPtot = -2132651.5699 BOND = 20696.2053 ANGLE = 54076.9868 DIHED = 76256.1148 1-4 NB = 25273.4802 1-4 EEL = 341420.2933 VDWAALS = 231230.9364 EELEC = -2881605.5867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 87431.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644304.2129 EKtot = 488313.4759 EPtot = -2132617.6888 BOND = 20448.9594 ANGLE = 54353.0022 DIHED = 76106.8240 1-4 NB = 25290.6631 1-4 EEL = 341391.4285 VDWAALS = 230612.9970 EELEC = -2880821.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 87432.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644301.9421 EKtot = 487600.4911 EPtot = -2131902.4332 BOND = 20552.4361 ANGLE = 54546.3960 DIHED = 76147.5526 1-4 NB = 25187.4903 1-4 EEL = 341509.2961 VDWAALS = 231795.4111 EELEC = -2881641.0154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 87433.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644307.9087 EKtot = 487839.3963 EPtot = -2132147.3050 BOND = 20409.2939 ANGLE = 54487.7028 DIHED = 76250.1685 1-4 NB = 25278.0076 1-4 EEL = 341481.8407 VDWAALS = 231576.1883 EELEC = -2881630.5069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 87434.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644309.2118 EKtot = 488661.3743 EPtot = -2132970.5861 BOND = 20436.8807 ANGLE = 54376.9841 DIHED = 76224.8431 1-4 NB = 25306.6195 1-4 EEL = 341387.6890 VDWAALS = 229955.0588 EELEC = -2880658.6615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 87435.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644306.1759 EKtot = 487749.5437 EPtot = -2132055.7196 BOND = 20699.1524 ANGLE = 54138.3506 DIHED = 76219.3490 1-4 NB = 25303.3891 1-4 EEL = 341252.4806 VDWAALS = 230707.1128 EELEC = -2880375.5541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 87436.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644310.2527 EKtot = 488375.4749 EPtot = -2132685.7277 BOND = 20348.7691 ANGLE = 54178.1376 DIHED = 76063.6845 1-4 NB = 25278.3630 1-4 EEL = 341657.5717 VDWAALS = 230827.7762 EELEC = -2881040.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 87437.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644311.3641 EKtot = 487422.4227 EPtot = -2131733.7868 BOND = 20586.5142 ANGLE = 53941.0846 DIHED = 76043.6781 1-4 NB = 25266.8161 1-4 EEL = 341206.6098 VDWAALS = 230263.9448 EELEC = -2879042.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 87438.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644301.4994 EKtot = 487293.4688 EPtot = -2131594.9683 BOND = 20468.3370 ANGLE = 54656.6254 DIHED = 76096.6984 1-4 NB = 25225.3079 1-4 EEL = 341272.0792 VDWAALS = 230886.2814 EELEC = -2880200.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 87439.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644299.0179 EKtot = 487389.0146 EPtot = -2131688.0325 BOND = 20553.7458 ANGLE = 54546.1870 DIHED = 76404.8716 1-4 NB = 25201.6352 1-4 EEL = 341162.7444 VDWAALS = 229805.3337 EELEC = -2879362.5502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 87440.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644305.5290 EKtot = 488228.8211 EPtot = -2132534.3501 BOND = 20588.2588 ANGLE = 53806.0272 DIHED = 76220.2172 1-4 NB = 25367.6461 1-4 EEL = 341684.9574 VDWAALS = 230018.4447 EELEC = -2880219.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 87441.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644302.3333 EKtot = 488243.0938 EPtot = -2132545.4272 BOND = 20446.7422 ANGLE = 54283.1450 DIHED = 76171.4645 1-4 NB = 25161.7404 1-4 EEL = 341355.3719 VDWAALS = 231111.8159 EELEC = -2881075.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 87442.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644303.4039 EKtot = 487927.9408 EPtot = -2132231.3447 BOND = 20513.7926 ANGLE = 54387.4914 DIHED = 76248.4659 1-4 NB = 25190.3356 1-4 EEL = 341624.7394 VDWAALS = 230676.1172 EELEC = -2880872.2868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 87443.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644305.4724 EKtot = 487707.5437 EPtot = -2132013.0161 BOND = 20537.1796 ANGLE = 54393.7857 DIHED = 76090.0751 1-4 NB = 25130.6916 1-4 EEL = 341086.8166 VDWAALS = 230669.6023 EELEC = -2879921.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 87444.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644310.8305 EKtot = 487875.5755 EPtot = -2132186.4060 BOND = 20439.9551 ANGLE = 54129.3360 DIHED = 76293.4123 1-4 NB = 25172.1256 1-4 EEL = 341543.1258 VDWAALS = 231330.9546 EELEC = -2881095.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 87445.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644306.1048 EKtot = 487584.6289 EPtot = -2131890.7337 BOND = 20517.8414 ANGLE = 54393.6308 DIHED = 76244.7316 1-4 NB = 25295.0853 1-4 EEL = 341644.2076 VDWAALS = 229994.8565 EELEC = -2879981.0869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 87446.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644309.0631 EKtot = 488004.6357 EPtot = -2132313.6988 BOND = 20493.9950 ANGLE = 54526.6643 DIHED = 76418.3786 1-4 NB = 25274.7777 1-4 EEL = 341254.6460 VDWAALS = 229454.3408 EELEC = -2879736.5012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 87447.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644308.8096 EKtot = 487970.0523 EPtot = -2132278.8619 BOND = 20524.7872 ANGLE = 54461.6351 DIHED = 76297.3364 1-4 NB = 25308.8007 1-4 EEL = 341405.2535 VDWAALS = 231014.3224 EELEC = -2881290.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 87448.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644305.1183 EKtot = 488306.4375 EPtot = -2132611.5558 BOND = 20466.9573 ANGLE = 54547.6255 DIHED = 76366.0990 1-4 NB = 25243.7171 1-4 EEL = 341485.9126 VDWAALS = 230124.3858 EELEC = -2880846.2531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 87449.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644303.7022 EKtot = 487913.5186 EPtot = -2132217.2208 BOND = 20314.9297 ANGLE = 54654.2407 DIHED = 76164.6014 1-4 NB = 25286.9014 1-4 EEL = 341638.7817 VDWAALS = 231274.2751 EELEC = -2881550.9508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 87450.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644305.9621 EKtot = 487884.1715 EPtot = -2132190.1336 BOND = 20472.0417 ANGLE = 54477.5145 DIHED = 76278.6819 1-4 NB = 25205.0923 1-4 EEL = 341664.4907 VDWAALS = 230718.0678 EELEC = -2881006.0224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 87451.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644301.5187 EKtot = 487230.3531 EPtot = -2131531.8718 BOND = 20531.0646 ANGLE = 54497.8384 DIHED = 76268.7277 1-4 NB = 25228.9102 1-4 EEL = 341602.7016 VDWAALS = 230427.3676 EELEC = -2880088.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 87452.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644299.9497 EKtot = 488025.0173 EPtot = -2132324.9669 BOND = 20470.0785 ANGLE = 54263.5139 DIHED = 76389.9819 1-4 NB = 25302.8668 1-4 EEL = 341448.8182 VDWAALS = 230648.2945 EELEC = -2880848.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 87453.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644304.1168 EKtot = 487631.8559 EPtot = -2131935.9727 BOND = 20627.9862 ANGLE = 54437.9071 DIHED = 76220.5007 1-4 NB = 25201.6933 1-4 EEL = 341216.4204 VDWAALS = 230153.9306 EELEC = -2879794.4110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 87454.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644300.4831 EKtot = 487546.1976 EPtot = -2131846.6807 BOND = 20557.2030 ANGLE = 54487.6007 DIHED = 76241.0082 1-4 NB = 25171.5902 1-4 EEL = 341418.0130 VDWAALS = 230517.2986 EELEC = -2880239.3943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 87455.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644306.9140 EKtot = 487922.5473 EPtot = -2132229.4613 BOND = 20484.2941 ANGLE = 54006.2474 DIHED = 76473.0508 1-4 NB = 25267.7642 1-4 EEL = 341487.9409 VDWAALS = 230158.8303 EELEC = -2880107.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 87456.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644308.0221 EKtot = 487411.7578 EPtot = -2131719.7799 BOND = 20530.3360 ANGLE = 54469.8855 DIHED = 76304.4540 1-4 NB = 25101.9156 1-4 EEL = 341417.2806 VDWAALS = 229719.6499 EELEC = -2879263.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 87457.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644305.4670 EKtot = 488141.7087 EPtot = -2132447.1757 BOND = 20488.1952 ANGLE = 54154.0483 DIHED = 76229.0375 1-4 NB = 25310.6360 1-4 EEL = 341474.4842 VDWAALS = 231562.1768 EELEC = -2881665.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 87458.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644304.2877 EKtot = 488148.6603 EPtot = -2132452.9480 BOND = 20581.6822 ANGLE = 54187.2399 DIHED = 76227.4912 1-4 NB = 25222.4324 1-4 EEL = 341428.1252 VDWAALS = 231999.3215 EELEC = -2882099.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 87459.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644307.5846 EKtot = 486853.6737 EPtot = -2131161.2583 BOND = 20476.3220 ANGLE = 54750.1237 DIHED = 76300.9524 1-4 NB = 25225.6097 1-4 EEL = 341469.5622 VDWAALS = 231073.5155 EELEC = -2880457.3437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 87460.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644304.7115 EKtot = 487313.8529 EPtot = -2131618.5644 BOND = 20663.8337 ANGLE = 54587.7803 DIHED = 76452.1254 1-4 NB = 25249.2037 1-4 EEL = 341396.9179 VDWAALS = 229791.2864 EELEC = -2879759.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 87461.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644305.3357 EKtot = 487674.8648 EPtot = -2131980.2005 BOND = 20639.2731 ANGLE = 54205.9798 DIHED = 76333.5298 1-4 NB = 25204.2253 1-4 EEL = 341465.0651 VDWAALS = 230733.5155 EELEC = -2880561.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 87462.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644304.4626 EKtot = 487972.4447 EPtot = -2132276.9073 BOND = 20426.1213 ANGLE = 54295.6510 DIHED = 76473.4752 1-4 NB = 25344.6521 1-4 EEL = 341748.5877 VDWAALS = 230945.7015 EELEC = -2881511.0960 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) = 87463.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644305.2658 EKtot = 487304.3949 EPtot = -2131609.6607 BOND = 20347.7328 ANGLE = 54400.7738 DIHED = 76263.6075 1-4 NB = 25317.7863 1-4 EEL = 341473.5435 VDWAALS = 229842.7091 EELEC = -2879255.8136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 87464.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644303.1674 EKtot = 488112.0825 EPtot = -2132415.2499 BOND = 20471.6621 ANGLE = 54227.6605 DIHED = 76410.3446 1-4 NB = 25214.5149 1-4 EEL = 341338.6839 VDWAALS = 230616.7642 EELEC = -2880694.8800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 87465.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644303.5768 EKtot = 487485.2530 EPtot = -2131788.8297 BOND = 20457.3052 ANGLE = 54314.8547 DIHED = 76439.0868 1-4 NB = 25304.0487 1-4 EEL = 341617.3375 VDWAALS = 231449.7315 EELEC = -2881371.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 87466.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644303.5230 EKtot = 488114.6494 EPtot = -2132418.1723 BOND = 20343.5412 ANGLE = 54315.3589 DIHED = 76314.5184 1-4 NB = 25196.1667 1-4 EEL = 341578.9467 VDWAALS = 231484.3473 EELEC = -2881651.0514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 87467.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644301.4459 EKtot = 487698.2721 EPtot = -2131999.7180 BOND = 20397.0717 ANGLE = 54449.3732 DIHED = 76204.9011 1-4 NB = 25249.7079 1-4 EEL = 341669.6674 VDWAALS = 230238.3388 EELEC = -2880208.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 87468.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644300.4853 EKtot = 487862.0522 EPtot = -2132162.5375 BOND = 20551.7986 ANGLE = 54399.4597 DIHED = 76224.9182 1-4 NB = 25257.4234 1-4 EEL = 341724.8584 VDWAALS = 230232.9132 EELEC = -2880553.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 87469.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644306.5635 EKtot = 487766.2643 EPtot = -2132072.8278 BOND = 20317.6116 ANGLE = 54499.2983 DIHED = 76226.3197 1-4 NB = 25184.3424 1-4 EEL = 341399.9233 VDWAALS = 229699.9222 EELEC = -2879400.2453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 87470.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644310.5544 EKtot = 488703.6283 EPtot = -2133014.1827 BOND = 20401.2923 ANGLE = 54364.7384 DIHED = 76103.3224 1-4 NB = 25301.6365 1-4 EEL = 341713.7311 VDWAALS = 230888.2286 EELEC = -2881787.1320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 87471.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644306.6872 EKtot = 487411.9760 EPtot = -2131718.6633 BOND = 20472.7577 ANGLE = 54419.2012 DIHED = 76141.1512 1-4 NB = 25298.1308 1-4 EEL = 341638.9793 VDWAALS = 231614.9613 EELEC = -2881303.8448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 87472.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644308.0941 EKtot = 488032.3698 EPtot = -2132340.4640 BOND = 20521.9992 ANGLE = 54360.0245 DIHED = 76212.3224 1-4 NB = 25353.4407 1-4 EEL = 341577.2850 VDWAALS = 230037.6348 EELEC = -2880403.1707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 87473.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644304.6237 EKtot = 488532.8952 EPtot = -2132837.5189 BOND = 20526.9117 ANGLE = 54538.5577 DIHED = 76385.2364 1-4 NB = 25268.3584 1-4 EEL = 341404.2961 VDWAALS = 232204.6844 EELEC = -2883165.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 87474.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644300.5585 EKtot = 487798.7554 EPtot = -2132099.3139 BOND = 20655.1724 ANGLE = 54489.2509 DIHED = 76266.2739 1-4 NB = 25139.8507 1-4 EEL = 341228.1179 VDWAALS = 230883.8743 EELEC = -2880761.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 87475.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644303.2733 EKtot = 488564.2614 EPtot = -2132867.5347 BOND = 20737.4213 ANGLE = 54268.4681 DIHED = 76121.3558 1-4 NB = 25251.0404 1-4 EEL = 341237.9781 VDWAALS = 230984.7848 EELEC = -2881468.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 87476.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644308.1643 EKtot = 487375.3164 EPtot = -2131683.4807 BOND = 20568.7718 ANGLE = 54433.6105 DIHED = 76209.7208 1-4 NB = 25273.1631 1-4 EEL = 341381.8573 VDWAALS = 230230.7320 EELEC = -2879781.3361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 87477.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644305.3243 EKtot = 487886.3474 EPtot = -2132191.6717 BOND = 20394.6122 ANGLE = 54271.4442 DIHED = 76235.7451 1-4 NB = 25283.8088 1-4 EEL = 341561.7798 VDWAALS = 231845.8617 EELEC = -2881784.9235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 87478.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644303.5708 EKtot = 487714.3811 EPtot = -2132017.9518 BOND = 20417.2258 ANGLE = 54343.8813 DIHED = 76143.2331 1-4 NB = 25232.8353 1-4 EEL = 341519.2856 VDWAALS = 230366.8900 EELEC = -2880041.3030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 87479.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644308.3155 EKtot = 488566.9210 EPtot = -2132875.2365 BOND = 20406.4821 ANGLE = 54211.6164 DIHED = 76363.2899 1-4 NB = 25166.2189 1-4 EEL = 341437.2262 VDWAALS = 230655.1776 EELEC = -2881115.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 87480.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644313.0945 EKtot = 487789.7023 EPtot = -2132102.7968 BOND = 20457.7475 ANGLE = 53973.5898 DIHED = 76317.2689 1-4 NB = 25381.1822 1-4 EEL = 341532.7444 VDWAALS = 231428.9474 EELEC = -2881194.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 87481.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644312.7274 EKtot = 488198.0148 EPtot = -2132510.7422 BOND = 20356.0096 ANGLE = 54427.3206 DIHED = 76341.8204 1-4 NB = 25206.1958 1-4 EEL = 341309.1996 VDWAALS = 230888.9150 EELEC = -2881040.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 87482.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644303.7952 EKtot = 488467.3893 EPtot = -2132771.1845 BOND = 20265.0769 ANGLE = 54462.4327 DIHED = 76250.1557 1-4 NB = 25150.6494 1-4 EEL = 341645.6163 VDWAALS = 231315.6685 EELEC = -2881860.7840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 87483.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644307.9643 EKtot = 488653.2850 EPtot = -2132961.2492 BOND = 20220.6828 ANGLE = 54398.1918 DIHED = 76168.2393 1-4 NB = 25304.7221 1-4 EEL = 341598.9537 VDWAALS = 230767.2966 EELEC = -2881419.3355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 87484.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644307.4598 EKtot = 488817.5569 EPtot = -2133125.0167 BOND = 20190.7393 ANGLE = 54011.6937 DIHED = 76173.8037 1-4 NB = 25324.8090 1-4 EEL = 341429.5408 VDWAALS = 230192.9795 EELEC = -2880448.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 87485.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644301.4642 EKtot = 487007.2867 EPtot = -2131308.7509 BOND = 20375.2456 ANGLE = 54341.4474 DIHED = 76161.3398 1-4 NB = 25330.8939 1-4 EEL = 341540.7889 VDWAALS = 229490.5354 EELEC = -2878549.0019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 87486.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644306.3697 EKtot = 488611.7929 EPtot = -2132918.1626 BOND = 20682.8528 ANGLE = 54100.2595 DIHED = 76221.4781 1-4 NB = 25130.2017 1-4 EEL = 341334.9103 VDWAALS = 231387.7869 EELEC = -2881775.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 87487.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644304.1840 EKtot = 487742.8138 EPtot = -2132046.9977 BOND = 20373.1229 ANGLE = 54665.4300 DIHED = 76105.3194 1-4 NB = 25354.5836 1-4 EEL = 341357.0970 VDWAALS = 231060.2441 EELEC = -2880962.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 87488.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644307.0703 EKtot = 488520.0585 EPtot = -2132827.1289 BOND = 20543.8793 ANGLE = 54380.2780 DIHED = 76143.9351 1-4 NB = 25239.5719 1-4 EEL = 341346.8392 VDWAALS = 230473.6042 EELEC = -2880955.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 87489.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644303.7259 EKtot = 487893.9906 EPtot = -2132197.7164 BOND = 20526.5133 ANGLE = 54402.0974 DIHED = 76385.2451 1-4 NB = 25263.8790 1-4 EEL = 341609.0674 VDWAALS = 229873.7455 EELEC = -2880258.2640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 87490.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644304.5093 EKtot = 488379.6970 EPtot = -2132684.2063 BOND = 20315.4151 ANGLE = 54416.1658 DIHED = 76307.9194 1-4 NB = 25184.0641 1-4 EEL = 341492.3159 VDWAALS = 231377.5821 EELEC = -2881777.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 87491.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644305.0742 EKtot = 488785.6008 EPtot = -2133090.6751 BOND = 20468.4402 ANGLE = 54353.3669 DIHED = 76249.1305 1-4 NB = 25324.4455 1-4 EEL = 341495.2839 VDWAALS = 231139.1043 EELEC = -2882120.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 87492.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644304.8140 EKtot = 487665.8462 EPtot = -2131970.6602 BOND = 20601.1383 ANGLE = 54340.8438 DIHED = 76478.5316 1-4 NB = 25194.8612 1-4 EEL = 341461.6876 VDWAALS = 230166.1358 EELEC = -2880213.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 87493.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644307.5661 EKtot = 488358.4122 EPtot = -2132665.9783 BOND = 20515.3948 ANGLE = 54549.1526 DIHED = 76405.1037 1-4 NB = 25171.4039 1-4 EEL = 341386.4101 VDWAALS = 231635.3139 EELEC = -2882328.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 87494.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644307.3358 EKtot = 487453.6999 EPtot = -2131761.0357 BOND = 20472.9155 ANGLE = 54189.5400 DIHED = 76315.4666 1-4 NB = 25242.3323 1-4 EEL = 341578.0089 VDWAALS = 230623.3508 EELEC = -2880182.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 87495.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644312.5621 EKtot = 488669.9482 EPtot = -2132982.5103 BOND = 20391.4250 ANGLE = 54306.0698 DIHED = 76228.7814 1-4 NB = 25249.9171 1-4 EEL = 341391.6557 VDWAALS = 230941.0922 EELEC = -2881491.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 87496.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644307.9573 EKtot = 487645.1616 EPtot = -2131953.1190 BOND = 20392.5805 ANGLE = 54158.0116 DIHED = 76402.6005 1-4 NB = 25367.5841 1-4 EEL = 341438.5082 VDWAALS = 230191.3151 EELEC = -2879903.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 87497.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644303.1552 EKtot = 487462.3851 EPtot = -2131765.5403 BOND = 20035.6356 ANGLE = 54541.9836 DIHED = 76335.4578 1-4 NB = 25279.8301 1-4 EEL = 341554.1122 VDWAALS = 230505.0721 EELEC = -2880017.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 87498.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644302.6933 EKtot = 488177.8742 EPtot = -2132480.5675 BOND = 20372.7840 ANGLE = 54449.7857 DIHED = 76250.8556 1-4 NB = 25206.2507 1-4 EEL = 341461.2903 VDWAALS = 230978.7969 EELEC = -2881200.3306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 87499.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644306.2047 EKtot = 487803.8621 EPtot = -2132110.0668 BOND = 20470.3004 ANGLE = 54033.4518 DIHED = 76382.0097 1-4 NB = 25249.0672 1-4 EEL = 341351.1436 VDWAALS = 231524.2372 EELEC = -2881120.2765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 87500.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644306.3354 EKtot = 488249.5528 EPtot = -2132555.8882 BOND = 20116.5458 ANGLE = 54217.8490 DIHED = 76130.3291 1-4 NB = 25338.5627 1-4 EEL = 341364.6361 VDWAALS = 231197.0401 EELEC = -2880920.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 87501.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644306.4626 EKtot = 487851.5175 EPtot = -2132157.9801 BOND = 20342.0946 ANGLE = 54347.1956 DIHED = 76293.2732 1-4 NB = 25171.0942 1-4 EEL = 341250.4690 VDWAALS = 230879.8951 EELEC = -2880442.0018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 87502.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644300.9546 EKtot = 488654.6248 EPtot = -2132955.5793 BOND = 20466.1011 ANGLE = 54162.3249 DIHED = 76023.9776 1-4 NB = 25377.3672 1-4 EEL = 341470.6130 VDWAALS = 230971.4419 EELEC = -2881427.4051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 87503.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644307.3073 EKtot = 488409.4925 EPtot = -2132716.7998 BOND = 20585.0009 ANGLE = 54050.6957 DIHED = 76312.1690 1-4 NB = 25323.3252 1-4 EEL = 341559.7941 VDWAALS = 232317.5737 EELEC = -2882865.3584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 87504.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = -1644306.6510 EKtot = 488908.5333 EPtot = -2133215.1843 BOND = 20520.8389 ANGLE = 54245.7607 DIHED = 76191.5415 1-4 NB = 25261.5332 1-4 EEL = 341298.5037 VDWAALS = 231290.3381 EELEC = -2882023.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 87505.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644304.5190 EKtot = 488187.5938 EPtot = -2132492.1128 BOND = 20583.9940 ANGLE = 54103.4201 DIHED = 76064.8265 1-4 NB = 25218.9495 1-4 EEL = 341402.5907 VDWAALS = 230892.6204 EELEC = -2880758.5139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 87506.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644300.5671 EKtot = 487484.2863 EPtot = -2131784.8535 BOND = 20471.5385 ANGLE = 54163.8351 DIHED = 76195.1506 1-4 NB = 25194.9820 1-4 EEL = 341454.9899 VDWAALS = 230378.6032 EELEC = -2879643.9529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 87507.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644302.8047 EKtot = 487808.9778 EPtot = -2132111.7826 BOND = 20443.2978 ANGLE = 54261.4496 DIHED = 76028.2650 1-4 NB = 25200.8913 1-4 EEL = 341251.9802 VDWAALS = 230167.7727 EELEC = -2879465.4390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 87508.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644306.9959 EKtot = 488581.2040 EPtot = -2132888.1999 BOND = 20441.6794 ANGLE = 54145.2622 DIHED = 76235.7538 1-4 NB = 25074.0731 1-4 EEL = 341144.4603 VDWAALS = 230310.2777 EELEC = -2880239.7063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 87509.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644301.8857 EKtot = 487802.0025 EPtot = -2132103.8882 BOND = 20472.7423 ANGLE = 54290.9827 DIHED = 76089.0746 1-4 NB = 25361.0453 1-4 EEL = 341340.8203 VDWAALS = 230003.0674 EELEC = -2879661.6209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 87510.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644296.2948 EKtot = 488174.4155 EPtot = -2132470.7102 BOND = 20504.4681 ANGLE = 54146.4353 DIHED = 76311.9321 1-4 NB = 25176.9571 1-4 EEL = 341300.5543 VDWAALS = 229230.2237 EELEC = -2879141.2808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 87511.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644296.3681 EKtot = 486957.0616 EPtot = -2131253.4297 BOND = 20495.5518 ANGLE = 54449.2375 DIHED = 76048.8828 1-4 NB = 25212.7605 1-4 EEL = 341349.6736 VDWAALS = 231025.9652 EELEC = -2879835.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 87512.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644304.4985 EKtot = 488222.2313 EPtot = -2132526.7297 BOND = 20422.4684 ANGLE = 54423.5097 DIHED = 76377.4027 1-4 NB = 25255.6291 1-4 EEL = 341559.4972 VDWAALS = 230703.4345 EELEC = -2881268.6714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 87513.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644301.5432 EKtot = 488128.9930 EPtot = -2132430.5362 BOND = 20335.5047 ANGLE = 54418.1040 DIHED = 76136.1878 1-4 NB = 25302.3237 1-4 EEL = 341552.3241 VDWAALS = 231009.0531 EELEC = -2881184.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 87514.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644301.4572 EKtot = 487872.8893 EPtot = -2132174.3466 BOND = 20516.1116 ANGLE = 54510.1271 DIHED = 76369.5759 1-4 NB = 25208.7320 1-4 EEL = 341473.4417 VDWAALS = 230716.4927 EELEC = -2880968.8276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 87515.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644308.3249 EKtot = 488265.0103 EPtot = -2132573.3352 BOND = 20610.2439 ANGLE = 54232.8118 DIHED = 76137.7539 1-4 NB = 25179.5762 1-4 EEL = 341272.9329 VDWAALS = 231591.5044 EELEC = -2881598.1583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 87516.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644303.2257 EKtot = 488108.9737 EPtot = -2132412.1994 BOND = 20510.4956 ANGLE = 54366.9521 DIHED = 76233.8301 1-4 NB = 25219.9270 1-4 EEL = 341260.7128 VDWAALS = 230723.1139 EELEC = -2880727.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 87517.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644302.5039 EKtot = 487562.3606 EPtot = -2131864.8645 BOND = 20206.3240 ANGLE = 54397.7328 DIHED = 76193.6623 1-4 NB = 25232.3387 1-4 EEL = 341097.7144 VDWAALS = 230708.6946 EELEC = -2879701.3314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 87518.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644305.5226 EKtot = 487730.4491 EPtot = -2132035.9717 BOND = 20592.8474 ANGLE = 54134.7104 DIHED = 76320.4296 1-4 NB = 25353.7985 1-4 EEL = 341594.1401 VDWAALS = 230303.5089 EELEC = -2880335.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 87519.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644302.9103 EKtot = 487695.1488 EPtot = -2131998.0590 BOND = 20467.9870 ANGLE = 54519.4648 DIHED = 76286.4744 1-4 NB = 25262.4732 1-4 EEL = 341142.1639 VDWAALS = 229841.0152 EELEC = -2879517.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 87520.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644299.2541 EKtot = 487281.8772 EPtot = -2131581.1314 BOND = 20346.2646 ANGLE = 54430.5460 DIHED = 76261.7902 1-4 NB = 25288.9509 1-4 EEL = 341429.1523 VDWAALS = 231389.6347 EELEC = -2880727.4701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 87521.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644306.0629 EKtot = 487910.7470 EPtot = -2132216.8099 BOND = 20455.6318 ANGLE = 54238.5303 DIHED = 76188.7510 1-4 NB = 25212.9022 1-4 EEL = 341205.4040 VDWAALS = 231159.6762 EELEC = -2880677.7054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 87522.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644305.0457 EKtot = 487681.0919 EPtot = -2131986.1376 BOND = 20302.9888 ANGLE = 54480.0807 DIHED = 76130.5531 1-4 NB = 25321.6521 1-4 EEL = 341679.2312 VDWAALS = 230773.9189 EELEC = -2880674.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 87523.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644303.3682 EKtot = 487779.4400 EPtot = -2132082.8083 BOND = 20378.6104 ANGLE = 54211.7642 DIHED = 76320.8125 1-4 NB = 25272.0524 1-4 EEL = 341379.6800 VDWAALS = 231308.0337 EELEC = -2880953.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 87524.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644303.6842 EKtot = 488126.4107 EPtot = -2132430.0949 BOND = 20226.2480 ANGLE = 54402.1074 DIHED = 76247.2546 1-4 NB = 25327.7007 1-4 EEL = 341517.4467 VDWAALS = 229056.8072 EELEC = -2879207.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 87525.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644304.1293 EKtot = 487939.7678 EPtot = -2132243.8971 BOND = 20518.5643 ANGLE = 54453.0515 DIHED = 76189.9167 1-4 NB = 25206.0424 1-4 EEL = 341318.4874 VDWAALS = 229354.0238 EELEC = -2879283.9832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 87526.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644297.5033 EKtot = 487996.6910 EPtot = -2132294.1943 BOND = 20536.0129 ANGLE = 54269.5362 DIHED = 76347.8945 1-4 NB = 25299.6178 1-4 EEL = 341524.1115 VDWAALS = 230260.8951 EELEC = -2880532.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 87527.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644302.9358 EKtot = 488196.3871 EPtot = -2132499.3229 BOND = 20451.0997 ANGLE = 54289.6563 DIHED = 76158.4751 1-4 NB = 25263.7297 1-4 EEL = 341606.4665 VDWAALS = 230169.7471 EELEC = -2880438.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 87528.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644303.9648 EKtot = 488567.4736 EPtot = -2132871.4384 BOND = 20263.1597 ANGLE = 54351.0559 DIHED = 76204.5936 1-4 NB = 25199.8800 1-4 EEL = 341294.7591 VDWAALS = 229142.9419 EELEC = -2879327.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 87529.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644303.8914 EKtot = 487671.9083 EPtot = -2131975.7997 BOND = 20535.1221 ANGLE = 54414.0097 DIHED = 76312.8560 1-4 NB = 25092.3805 1-4 EEL = 341201.2129 VDWAALS = 231262.1070 EELEC = -2880793.4880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 87530.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644300.0007 EKtot = 487756.8076 EPtot = -2132056.8083 BOND = 20346.4255 ANGLE = 54348.3844 DIHED = 76293.7100 1-4 NB = 25235.8916 1-4 EEL = 341459.9020 VDWAALS = 231761.8103 EELEC = -2881502.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 87531.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644306.1474 EKtot = 487370.0263 EPtot = -2131676.1737 BOND = 20461.1917 ANGLE = 54160.1468 DIHED = 76342.8590 1-4 NB = 25305.3669 1-4 EEL = 341327.8806 VDWAALS = 230760.5804 EELEC = -2880034.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 87532.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644304.3578 EKtot = 487884.8919 EPtot = -2132189.2497 BOND = 20528.9927 ANGLE = 54172.9177 DIHED = 76318.4047 1-4 NB = 25333.7724 1-4 EEL = 341234.1205 VDWAALS = 230996.3592 EELEC = -2880773.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 87533.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644303.9323 EKtot = 488114.0308 EPtot = -2132417.9630 BOND = 20194.8323 ANGLE = 54374.0552 DIHED = 76186.6823 1-4 NB = 25173.0805 1-4 EEL = 341568.7125 VDWAALS = 230899.5209 EELEC = -2880814.8467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 87534.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644300.9399 EKtot = 486900.9692 EPtot = -2131201.9091 BOND = 20504.0172 ANGLE = 54258.5297 DIHED = 76354.9023 1-4 NB = 25321.9655 1-4 EEL = 341299.0953 VDWAALS = 230112.1937 EELEC = -2879052.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 87535.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644298.8750 EKtot = 487834.8174 EPtot = -2132133.6924 BOND = 20552.5721 ANGLE = 54155.6375 DIHED = 76190.9674 1-4 NB = 25242.0740 1-4 EEL = 341456.0649 VDWAALS = 231698.9591 EELEC = -2881429.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 87536.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644300.4445 EKtot = 487990.3795 EPtot = -2132290.8240 BOND = 20219.3393 ANGLE = 54247.7231 DIHED = 76220.5913 1-4 NB = 25316.3170 1-4 EEL = 341416.3379 VDWAALS = 230941.5320 EELEC = -2880652.6644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 87537.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644301.6800 EKtot = 488078.3774 EPtot = -2132380.0574 BOND = 20530.1535 ANGLE = 53889.9364 DIHED = 75955.8132 1-4 NB = 25368.5927 1-4 EEL = 341469.3993 VDWAALS = 230851.1042 EELEC = -2880445.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 87538.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644305.8347 EKtot = 487364.3349 EPtot = -2131670.1696 BOND = 20177.3100 ANGLE = 54410.4316 DIHED = 76186.2827 1-4 NB = 25289.4266 1-4 EEL = 341085.4061 VDWAALS = 230142.1065 EELEC = -2878961.1333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 87539.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644305.1208 EKtot = 487613.4625 EPtot = -2131918.5834 BOND = 20368.0453 ANGLE = 54170.4840 DIHED = 76218.9529 1-4 NB = 25154.3116 1-4 EEL = 341210.7585 VDWAALS = 231367.3664 EELEC = -2880408.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 87540.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644297.7576 EKtot = 487141.7476 EPtot = -2131439.5052 BOND = 20215.7925 ANGLE = 53986.3564 DIHED = 76323.9061 1-4 NB = 25357.5311 1-4 EEL = 341705.9266 VDWAALS = 231247.9552 EELEC = -2880276.9732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 87541.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644295.8408 EKtot = 487424.8495 EPtot = -2131720.6903 BOND = 20337.5644 ANGLE = 54328.0352 DIHED = 76346.9658 1-4 NB = 25218.7239 1-4 EEL = 341222.5094 VDWAALS = 230986.7479 EELEC = -2880161.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 87542.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644305.6102 EKtot = 487852.2591 EPtot = -2132157.8692 BOND = 20429.6979 ANGLE = 54191.3438 DIHED = 76094.2165 1-4 NB = 25202.7708 1-4 EEL = 341225.9809 VDWAALS = 230462.5010 EELEC = -2879764.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 87543.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644302.8958 EKtot = 487752.5418 EPtot = -2132055.4377 BOND = 20619.7118 ANGLE = 54069.6387 DIHED = 76163.8583 1-4 NB = 25125.8264 1-4 EEL = 341265.7058 VDWAALS = 229531.3002 EELEC = -2878831.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 87544.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644303.6761 EKtot = 488219.8341 EPtot = -2132523.5102 BOND = 20415.4720 ANGLE = 54074.6126 DIHED = 76112.2501 1-4 NB = 25367.4887 1-4 EEL = 341458.8550 VDWAALS = 230208.3620 EELEC = -2880160.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 87545.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644301.1660 EKtot = 487564.4483 EPtot = -2131865.6144 BOND = 20277.4028 ANGLE = 54470.5711 DIHED = 76224.1517 1-4 NB = 25195.1008 1-4 EEL = 341690.4739 VDWAALS = 230847.7690 EELEC = -2880571.0836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 87546.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644304.0956 EKtot = 488185.0081 EPtot = -2132489.1036 BOND = 20315.1413 ANGLE = 54474.6502 DIHED = 76284.6001 1-4 NB = 25211.3706 1-4 EEL = 341361.5501 VDWAALS = 230122.6672 EELEC = -2880259.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 87547.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644300.4527 EKtot = 487429.9347 EPtot = -2131730.3874 BOND = 20368.3679 ANGLE = 54373.4773 DIHED = 76184.2323 1-4 NB = 25058.7813 1-4 EEL = 341219.8537 VDWAALS = 230705.8180 EELEC = -2879640.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 87548.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644295.4565 EKtot = 486904.5465 EPtot = -2131200.0030 BOND = 20460.7331 ANGLE = 54201.0705 DIHED = 76059.4065 1-4 NB = 25296.8862 1-4 EEL = 341491.6141 VDWAALS = 229480.5061 EELEC = -2878190.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 87549.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644302.6301 EKtot = 488059.2244 EPtot = -2132361.8545 BOND = 20209.7378 ANGLE = 54251.5139 DIHED = 76069.8623 1-4 NB = 25266.5982 1-4 EEL = 341287.7269 VDWAALS = 232729.0201 EELEC = -2882176.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 87550.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644299.1453 EKtot = 487805.4723 EPtot = -2132104.6176 BOND = 20338.9526 ANGLE = 54471.8302 DIHED = 76096.9114 1-4 NB = 25235.4016 1-4 EEL = 341284.6516 VDWAALS = 230185.9727 EELEC = -2879718.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 87551.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644300.1713 EKtot = 487531.0472 EPtot = -2131831.2185 BOND = 20462.4188 ANGLE = 54394.5431 DIHED = 76254.7184 1-4 NB = 25125.8098 1-4 EEL = 341224.6485 VDWAALS = 230636.0215 EELEC = -2879929.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 87552.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644296.5954 EKtot = 487173.2956 EPtot = -2131469.8910 BOND = 20242.9712 ANGLE = 54287.2239 DIHED = 76110.0350 1-4 NB = 25284.9644 1-4 EEL = 341550.7436 VDWAALS = 230684.3669 EELEC = -2879630.1961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 87553.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644301.8827 EKtot = 487940.1168 EPtot = -2132241.9996 BOND = 20489.2010 ANGLE = 54282.4271 DIHED = 76280.2967 1-4 NB = 25200.8984 1-4 EEL = 340971.5877 VDWAALS = 230883.8923 EELEC = -2880350.3028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 87554.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644301.3841 EKtot = 487863.3672 EPtot = -2132164.7513 BOND = 20331.5865 ANGLE = 54511.8528 DIHED = 76309.2997 1-4 NB = 25290.8045 1-4 EEL = 341360.7801 VDWAALS = 230682.4330 EELEC = -2880651.5079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 87555.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644300.4553 EKtot = 487953.4104 EPtot = -2132253.8657 BOND = 20458.3047 ANGLE = 54293.0125 DIHED = 76207.1467 1-4 NB = 25239.6320 1-4 EEL = 341305.1643 VDWAALS = 231123.8010 EELEC = -2880880.9269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 87556.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644306.7339 EKtot = 487761.7886 EPtot = -2132068.5225 BOND = 20459.2012 ANGLE = 54256.1206 DIHED = 76243.6037 1-4 NB = 25149.0012 1-4 EEL = 341365.2537 VDWAALS = 231102.4371 EELEC = -2880644.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 87557.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644299.1316 EKtot = 488234.5391 EPtot = -2132533.6707 BOND = 20629.3430 ANGLE = 54457.7820 DIHED = 76205.1125 1-4 NB = 25295.8570 1-4 EEL = 341299.1781 VDWAALS = 231582.1259 EELEC = -2882003.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 87558.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644300.4344 EKtot = 487455.6130 EPtot = -2131756.0474 BOND = 20614.9044 ANGLE = 54074.9462 DIHED = 76198.7951 1-4 NB = 25192.4409 1-4 EEL = 341025.4434 VDWAALS = 231150.3306 EELEC = -2880012.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 87559.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644301.6116 EKtot = 488285.0305 EPtot = -2132586.6421 BOND = 20402.2245 ANGLE = 54198.2024 DIHED = 76078.4612 1-4 NB = 25144.2667 1-4 EEL = 341156.1137 VDWAALS = 231289.3276 EELEC = -2880855.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 87560.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644303.1104 EKtot = 487476.5982 EPtot = -2131779.7086 BOND = 20541.7067 ANGLE = 54256.9881 DIHED = 76187.9825 1-4 NB = 25242.3449 1-4 EEL = 341307.3480 VDWAALS = 231063.8720 EELEC = -2880379.9509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 87561.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644303.2801 EKtot = 488397.8930 EPtot = -2132701.1731 BOND = 20655.5733 ANGLE = 54434.9563 DIHED = 76330.7013 1-4 NB = 25268.9713 1-4 EEL = 341278.7451 VDWAALS = 230474.3278 EELEC = -2881144.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 87562.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644304.0096 EKtot = 488215.6034 EPtot = -2132519.6130 BOND = 20475.6016 ANGLE = 54277.8978 DIHED = 76241.1929 1-4 NB = 25384.6967 1-4 EEL = 341066.8367 VDWAALS = 231051.7881 EELEC = -2881017.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 87563.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644300.1945 EKtot = 488467.4018 EPtot = -2132767.5962 BOND = 20670.3183 ANGLE = 54374.0426 DIHED = 76236.7346 1-4 NB = 25247.1121 1-4 EEL = 341176.6651 VDWAALS = 230476.8712 EELEC = -2880949.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 87564.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644305.0431 EKtot = 487529.3689 EPtot = -2131834.4120 BOND = 20363.6349 ANGLE = 54293.7110 DIHED = 76243.7481 1-4 NB = 25330.2422 1-4 EEL = 341521.9864 VDWAALS = 230840.8661 EELEC = -2880428.6007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 87565.000 TEMP(K) = 319.72 PRESS = 0.0 Etot = -1644308.8017 EKtot = 489091.3969 EPtot = -2133400.1986 BOND = 20486.9649 ANGLE = 54260.4143 DIHED = 76264.7938 1-4 NB = 25167.6960 1-4 EEL = 341013.3671 VDWAALS = 231226.5345 EELEC = -2881819.9693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 87566.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644304.2228 EKtot = 487441.8247 EPtot = -2131746.0475 BOND = 20572.0426 ANGLE = 54380.6651 DIHED = 76255.8396 1-4 NB = 25323.7016 1-4 EEL = 341096.4505 VDWAALS = 231843.9634 EELEC = -2881218.7102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 87567.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644302.2353 EKtot = 487631.5202 EPtot = -2131933.7555 BOND = 20604.8877 ANGLE = 54407.5195 DIHED = 76083.7445 1-4 NB = 25389.2471 1-4 EEL = 341281.9584 VDWAALS = 231213.0807 EELEC = -2880914.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 87568.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644295.6827 EKtot = 487539.4356 EPtot = -2131835.1183 BOND = 20678.6222 ANGLE = 54383.7881 DIHED = 76100.8396 1-4 NB = 25338.8562 1-4 EEL = 341334.7576 VDWAALS = 231223.0780 EELEC = -2880895.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 87569.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644296.6256 EKtot = 487056.9669 EPtot = -2131353.5924 BOND = 20573.9076 ANGLE = 54414.8728 DIHED = 76278.4754 1-4 NB = 25279.2912 1-4 EEL = 341229.6296 VDWAALS = 231032.5042 EELEC = -2880162.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 87570.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644302.3789 EKtot = 488287.5386 EPtot = -2132589.9175 BOND = 20292.3313 ANGLE = 54452.5359 DIHED = 76172.0868 1-4 NB = 25321.6358 1-4 EEL = 341309.6825 VDWAALS = 229790.4740 EELEC = -2879928.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 87571.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644297.7277 EKtot = 487766.4933 EPtot = -2132064.2210 BOND = 20569.0646 ANGLE = 54384.6666 DIHED = 76117.4702 1-4 NB = 25465.3025 1-4 EEL = 341566.9629 VDWAALS = 231360.5596 EELEC = -2881528.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 87572.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644298.1143 EKtot = 488364.4466 EPtot = -2132662.5609 BOND = 20452.1259 ANGLE = 54271.4093 DIHED = 76103.5617 1-4 NB = 25178.2979 1-4 EEL = 341491.6720 VDWAALS = 230655.1720 EELEC = -2880814.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 87573.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644299.2776 EKtot = 488111.5446 EPtot = -2132410.8222 BOND = 20598.6259 ANGLE = 54493.5976 DIHED = 76250.0566 1-4 NB = 25250.1048 1-4 EEL = 341444.4289 VDWAALS = 229424.4619 EELEC = -2879872.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 87574.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644298.5242 EKtot = 487188.9530 EPtot = -2131487.4772 BOND = 20426.3150 ANGLE = 54623.4344 DIHED = 76141.4670 1-4 NB = 25124.1172 1-4 EEL = 341210.7585 VDWAALS = 229933.1666 EELEC = -2878946.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 87575.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644302.7477 EKtot = 488730.5866 EPtot = -2133033.3343 BOND = 20461.7547 ANGLE = 54230.3267 DIHED = 76195.4727 1-4 NB = 25164.4102 1-4 EEL = 341186.0349 VDWAALS = 229925.5011 EELEC = -2880196.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 87576.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644303.7700 EKtot = 488069.5830 EPtot = -2132373.3530 BOND = 20306.1781 ANGLE = 54318.3351 DIHED = 76233.2853 1-4 NB = 25160.8328 1-4 EEL = 341105.2931 VDWAALS = 230939.9087 EELEC = -2880437.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 87577.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644305.2734 EKtot = 488039.9922 EPtot = -2132345.2656 BOND = 20334.3841 ANGLE = 54400.9784 DIHED = 76201.4853 1-4 NB = 25246.0456 1-4 EEL = 341146.6686 VDWAALS = 230871.1204 EELEC = -2880545.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 87578.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644295.9354 EKtot = 487277.9904 EPtot = -2131573.9258 BOND = 20522.1261 ANGLE = 54398.8017 DIHED = 76244.3613 1-4 NB = 25217.1840 1-4 EEL = 341382.4768 VDWAALS = 230677.7805 EELEC = -2880016.6562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 87579.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644303.3782 EKtot = 487569.2148 EPtot = -2131872.5930 BOND = 20575.4027 ANGLE = 54081.0552 DIHED = 76300.2612 1-4 NB = 25213.5770 1-4 EEL = 341256.8093 VDWAALS = 230425.4833 EELEC = -2879725.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 87580.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644303.6639 EKtot = 488008.0098 EPtot = -2132311.6737 BOND = 20520.3398 ANGLE = 54211.5765 DIHED = 76185.8328 1-4 NB = 25311.1907 1-4 EEL = 341381.3974 VDWAALS = 230683.0860 EELEC = -2880605.0968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 87581.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644298.8813 EKtot = 487657.1872 EPtot = -2131956.0684 BOND = 20429.4264 ANGLE = 54285.0964 DIHED = 76176.9854 1-4 NB = 25288.8140 1-4 EEL = 341422.2072 VDWAALS = 231607.1020 EELEC = -2881165.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 87582.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644303.0198 EKtot = 487141.0655 EPtot = -2131444.0853 BOND = 20464.2529 ANGLE = 54129.6780 DIHED = 76117.0882 1-4 NB = 25155.2956 1-4 EEL = 341438.1111 VDWAALS = 229188.3669 EELEC = -2877936.8780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 87583.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644299.6932 EKtot = 488263.4278 EPtot = -2132563.1210 BOND = 20342.0678 ANGLE = 54192.3519 DIHED = 76372.1303 1-4 NB = 25300.5793 1-4 EEL = 341398.5041 VDWAALS = 231373.2641 EELEC = -2881542.0185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 87584.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644296.2216 EKtot = 487181.5125 EPtot = -2131477.7341 BOND = 20458.5954 ANGLE = 54229.5722 DIHED = 76287.4737 1-4 NB = 25150.4476 1-4 EEL = 341156.6879 VDWAALS = 229767.3796 EELEC = -2878527.8907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 87585.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644306.9065 EKtot = 487967.4956 EPtot = -2132274.4021 BOND = 20208.4211 ANGLE = 53966.7446 DIHED = 76259.1648 1-4 NB = 25249.5706 1-4 EEL = 341415.0498 VDWAALS = 230740.5298 EELEC = -2880113.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 87586.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644307.7074 EKtot = 488592.3978 EPtot = -2132900.1053 BOND = 20181.9736 ANGLE = 54240.9408 DIHED = 76231.3240 1-4 NB = 25232.1114 1-4 EEL = 341440.1967 VDWAALS = 231342.7811 EELEC = -2881569.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 87587.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644308.9630 EKtot = 487865.8107 EPtot = -2132174.7737 BOND = 20425.6287 ANGLE = 53895.4368 DIHED = 76110.0289 1-4 NB = 25303.5996 1-4 EEL = 341648.9441 VDWAALS = 231252.0439 EELEC = -2880810.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 87588.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644299.9639 EKtot = 487815.3609 EPtot = -2132115.3248 BOND = 20506.8814 ANGLE = 54343.8758 DIHED = 76270.5530 1-4 NB = 25074.8324 1-4 EEL = 341355.4916 VDWAALS = 231249.9107 EELEC = -2880916.8697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 87589.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644302.8936 EKtot = 487946.7165 EPtot = -2132249.6100 BOND = 20531.4583 ANGLE = 54549.1745 DIHED = 76376.9276 1-4 NB = 25192.3032 1-4 EEL = 341095.9901 VDWAALS = 230407.3783 EELEC = -2880402.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 87590.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644295.2212 EKtot = 487677.9290 EPtot = -2131973.1502 BOND = 20170.4588 ANGLE = 54576.2920 DIHED = 76237.0338 1-4 NB = 25255.0647 1-4 EEL = 341425.1494 VDWAALS = 230188.1743 EELEC = -2879825.3231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 87591.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644299.3559 EKtot = 488229.4205 EPtot = -2132528.7763 BOND = 20393.9212 ANGLE = 53997.5071 DIHED = 76319.4842 1-4 NB = 25251.7692 1-4 EEL = 341302.7243 VDWAALS = 231881.9183 EELEC = -2881676.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 87592.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644296.5237 EKtot = 488028.1672 EPtot = -2132324.6909 BOND = 20523.5798 ANGLE = 54144.5381 DIHED = 76284.4485 1-4 NB = 25332.6489 1-4 EEL = 341460.3490 VDWAALS = 230167.8669 EELEC = -2880238.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 87593.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644296.4747 EKtot = 488274.9698 EPtot = -2132571.4445 BOND = 20516.0610 ANGLE = 54124.7882 DIHED = 76344.5420 1-4 NB = 25169.8887 1-4 EEL = 341023.3736 VDWAALS = 230392.7888 EELEC = -2880142.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 87594.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644303.7226 EKtot = 487919.3043 EPtot = -2132223.0269 BOND = 20563.6515 ANGLE = 54124.2057 DIHED = 76260.5082 1-4 NB = 25157.1591 1-4 EEL = 341048.3476 VDWAALS = 230649.2434 EELEC = -2880026.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 87595.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644303.8960 EKtot = 488181.4922 EPtot = -2132485.3882 BOND = 20489.9674 ANGLE = 54386.8013 DIHED = 76163.2647 1-4 NB = 25234.4996 1-4 EEL = 341387.3530 VDWAALS = 229744.4701 EELEC = -2879891.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 87596.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644298.9277 EKtot = 487718.8318 EPtot = -2132017.7594 BOND = 20725.2243 ANGLE = 54604.3675 DIHED = 76132.1275 1-4 NB = 25173.9798 1-4 EEL = 341200.9414 VDWAALS = 230442.3236 EELEC = -2880296.7236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 87597.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644301.1100 EKtot = 488313.0195 EPtot = -2132614.1295 BOND = 20479.6913 ANGLE = 54175.2069 DIHED = 76328.9965 1-4 NB = 25192.6982 1-4 EEL = 341441.4715 VDWAALS = 232242.7369 EELEC = -2882474.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 87598.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644303.0511 EKtot = 487842.9339 EPtot = -2132145.9850 BOND = 20403.4273 ANGLE = 54783.4579 DIHED = 76281.0069 1-4 NB = 25268.8821 1-4 EEL = 341636.5984 VDWAALS = 230345.1967 EELEC = -2880864.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 87599.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644301.1630 EKtot = 487511.1395 EPtot = -2131812.3024 BOND = 20521.8050 ANGLE = 54389.4037 DIHED = 76281.2030 1-4 NB = 25192.9595 1-4 EEL = 341733.5289 VDWAALS = 230639.9744 EELEC = -2880571.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 87600.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644300.7535 EKtot = 487089.1434 EPtot = -2131389.8969 BOND = 20578.1096 ANGLE = 54421.0825 DIHED = 76278.7971 1-4 NB = 25320.8882 1-4 EEL = 341326.0358 VDWAALS = 231091.9494 EELEC = -2880406.7595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 87601.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644301.3062 EKtot = 488571.6163 EPtot = -2132872.9224 BOND = 20588.4432 ANGLE = 54539.3068 DIHED = 76308.8162 1-4 NB = 25207.4972 1-4 EEL = 341246.3168 VDWAALS = 231047.7554 EELEC = -2881811.0580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 87602.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644306.6465 EKtot = 488292.7863 EPtot = -2132599.4328 BOND = 20428.1677 ANGLE = 54268.6808 DIHED = 76269.3622 1-4 NB = 25289.3833 1-4 EEL = 341290.3847 VDWAALS = 231035.9742 EELEC = -2881181.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 87603.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644298.4984 EKtot = 488081.9135 EPtot = -2132380.4120 BOND = 20558.3679 ANGLE = 54435.2749 DIHED = 76251.6087 1-4 NB = 25181.8844 1-4 EEL = 341071.1340 VDWAALS = 230632.5779 EELEC = -2880511.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 87604.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644298.8680 EKtot = 487661.3576 EPtot = -2131960.2256 BOND = 20482.5098 ANGLE = 54392.8713 DIHED = 76345.6420 1-4 NB = 25214.4663 1-4 EEL = 341413.8089 VDWAALS = 231351.0495 EELEC = -2881160.5733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 87605.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644297.2343 EKtot = 487935.0269 EPtot = -2132232.2612 BOND = 20631.7748 ANGLE = 54430.1679 DIHED = 76318.9434 1-4 NB = 25221.4879 1-4 EEL = 341153.4857 VDWAALS = 230897.3262 EELEC = -2880885.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 87606.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644302.4544 EKtot = 487307.4892 EPtot = -2131609.9435 BOND = 20656.6288 ANGLE = 54181.0927 DIHED = 76322.2846 1-4 NB = 25368.0201 1-4 EEL = 341241.7243 VDWAALS = 230688.4720 EELEC = -2880068.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 87607.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644306.9128 EKtot = 488113.7041 EPtot = -2132420.6169 BOND = 20556.4286 ANGLE = 54256.5099 DIHED = 76328.0417 1-4 NB = 25211.0646 1-4 EEL = 341213.1206 VDWAALS = 230712.1826 EELEC = -2880697.9648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 87608.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644303.6608 EKtot = 488083.6227 EPtot = -2132387.2836 BOND = 20588.6329 ANGLE = 54160.9876 DIHED = 76395.7202 1-4 NB = 25333.5149 1-4 EEL = 341346.2345 VDWAALS = 231273.6943 EELEC = -2881486.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 87609.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644304.6827 EKtot = 487920.7374 EPtot = -2132225.4201 BOND = 20598.2194 ANGLE = 54085.5367 DIHED = 76358.1270 1-4 NB = 25248.9066 1-4 EEL = 340968.4282 VDWAALS = 229385.5977 EELEC = -2878870.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 87610.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644300.8770 EKtot = 487461.7493 EPtot = -2131762.6264 BOND = 20583.6897 ANGLE = 54481.8767 DIHED = 76303.5417 1-4 NB = 25164.7385 1-4 EEL = 341018.9320 VDWAALS = 229410.5113 EELEC = -2878725.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 87611.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644303.0745 EKtot = 488178.8468 EPtot = -2132481.9213 BOND = 20443.5015 ANGLE = 54297.8119 DIHED = 76161.6231 1-4 NB = 25321.4179 1-4 EEL = 341271.2904 VDWAALS = 230862.4151 EELEC = -2880839.9811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 87612.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644303.6310 EKtot = 488323.6663 EPtot = -2132627.2972 BOND = 20730.1135 ANGLE = 54394.4214 DIHED = 76011.6143 1-4 NB = 25148.6890 1-4 EEL = 341222.9712 VDWAALS = 231146.6100 EELEC = -2881281.7166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 87613.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644297.1776 EKtot = 487161.7103 EPtot = -2131458.8879 BOND = 20655.3830 ANGLE = 54092.0647 DIHED = 76106.9210 1-4 NB = 25253.8558 1-4 EEL = 341087.7445 VDWAALS = 230085.8289 EELEC = -2878740.6858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 87614.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644298.1499 EKtot = 488341.7998 EPtot = -2132639.9497 BOND = 20475.4399 ANGLE = 54485.9788 DIHED = 76252.2767 1-4 NB = 25236.4589 1-4 EEL = 341221.1917 VDWAALS = 229708.1729 EELEC = -2880019.4686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 87615.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644306.3643 EKtot = 488604.3673 EPtot = -2132910.7316 BOND = 20587.9719 ANGLE = 54399.4772 DIHED = 76366.6976 1-4 NB = 25127.5838 1-4 EEL = 341136.8517 VDWAALS = 230597.7764 EELEC = -2881127.0902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 87616.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644300.7028 EKtot = 487733.9842 EPtot = -2132034.6869 BOND = 20477.9871 ANGLE = 54520.6921 DIHED = 76183.3879 1-4 NB = 25260.0992 1-4 EEL = 341251.4315 VDWAALS = 231969.4243 EELEC = -2881697.7090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 87617.000 TEMP(K) = 319.68 PRESS = 0.0 Etot = -1644307.5749 EKtot = 489022.8666 EPtot = -2133330.4414 BOND = 20303.0997 ANGLE = 54300.8849 DIHED = 76339.8804 1-4 NB = 25206.2415 1-4 EEL = 341164.0020 VDWAALS = 230653.7751 EELEC = -2881298.3252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 87618.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644302.1116 EKtot = 488201.0620 EPtot = -2132503.1736 BOND = 20542.3984 ANGLE = 54234.8449 DIHED = 76265.4127 1-4 NB = 25252.1328 1-4 EEL = 341660.6687 VDWAALS = 229571.2904 EELEC = -2880029.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 87619.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644301.6171 EKtot = 488171.0112 EPtot = -2132472.6283 BOND = 20581.2253 ANGLE = 54461.4023 DIHED = 76274.3469 1-4 NB = 25162.8972 1-4 EEL = 341354.1621 VDWAALS = 229539.0616 EELEC = -2879845.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 87620.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644301.1561 EKtot = 487224.3175 EPtot = -2131525.4736 BOND = 20705.8184 ANGLE = 54454.7934 DIHED = 76159.5653 1-4 NB = 25055.3441 1-4 EEL = 341044.5959 VDWAALS = 230544.1283 EELEC = -2879489.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 87621.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644304.3683 EKtot = 488691.0737 EPtot = -2132995.4420 BOND = 20403.8241 ANGLE = 54500.7575 DIHED = 76268.3546 1-4 NB = 25279.2675 1-4 EEL = 341119.5379 VDWAALS = 229222.6915 EELEC = -2879789.8750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 87622.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644306.3891 EKtot = 488547.1578 EPtot = -2132853.5469 BOND = 20562.4057 ANGLE = 54267.5042 DIHED = 76127.8560 1-4 NB = 25207.9174 1-4 EEL = 341465.5910 VDWAALS = 231061.8495 EELEC = -2881546.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 87623.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644309.3750 EKtot = 488214.1404 EPtot = -2132523.5154 BOND = 20407.8181 ANGLE = 54396.2518 DIHED = 76230.9155 1-4 NB = 25340.3574 1-4 EEL = 341391.6613 VDWAALS = 229794.6896 EELEC = -2880085.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 87624.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644305.6731 EKtot = 488414.5292 EPtot = -2132720.2023 BOND = 20375.9524 ANGLE = 54347.7019 DIHED = 76249.9938 1-4 NB = 25315.6482 1-4 EEL = 341772.5292 VDWAALS = 230474.2751 EELEC = -2881256.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 87625.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644300.5357 EKtot = 487775.8131 EPtot = -2132076.3489 BOND = 20353.7287 ANGLE = 54476.9203 DIHED = 76308.1174 1-4 NB = 25207.5770 1-4 EEL = 341361.5562 VDWAALS = 230843.9136 EELEC = -2880628.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 87626.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644304.6687 EKtot = 487942.3565 EPtot = -2132247.0252 BOND = 20736.8521 ANGLE = 54426.5125 DIHED = 76150.5348 1-4 NB = 25215.6309 1-4 EEL = 341176.5069 VDWAALS = 230748.5524 EELEC = -2880701.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 87627.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644301.0430 EKtot = 487937.2499 EPtot = -2132238.2929 BOND = 20556.2030 ANGLE = 54518.0330 DIHED = 76151.4981 1-4 NB = 25278.7173 1-4 EEL = 341504.2966 VDWAALS = 230683.8778 EELEC = -2880930.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 87628.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644292.9793 EKtot = 487469.5446 EPtot = -2131762.5239 BOND = 20746.9611 ANGLE = 54449.4227 DIHED = 76149.5408 1-4 NB = 25223.0349 1-4 EEL = 341415.5306 VDWAALS = 229044.4514 EELEC = -2878791.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 87629.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644296.7341 EKtot = 487977.6366 EPtot = -2132274.3707 BOND = 20625.1531 ANGLE = 54317.8112 DIHED = 76225.1052 1-4 NB = 25280.5581 1-4 EEL = 341293.1196 VDWAALS = 231006.9569 EELEC = -2881023.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 87630.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644299.1199 EKtot = 488015.5700 EPtot = -2132314.6898 BOND = 20635.9994 ANGLE = 54360.5003 DIHED = 76162.0948 1-4 NB = 25252.3580 1-4 EEL = 341275.8315 VDWAALS = 229856.8683 EELEC = -2879858.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 87631.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644300.9965 EKtot = 487073.0484 EPtot = -2131374.0449 BOND = 20513.5552 ANGLE = 54516.8090 DIHED = 76132.4975 1-4 NB = 25197.6617 1-4 EEL = 341238.3950 VDWAALS = 230802.6194 EELEC = -2879775.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 87632.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644296.8677 EKtot = 487657.7915 EPtot = -2131954.6592 BOND = 20564.4208 ANGLE = 54640.6104 DIHED = 76359.9681 1-4 NB = 25191.8622 1-4 EEL = 341142.9406 VDWAALS = 230042.9456 EELEC = -2879897.4070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 87633.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644299.7266 EKtot = 487494.5190 EPtot = -2131794.2456 BOND = 20501.6249 ANGLE = 54630.0022 DIHED = 76153.6899 1-4 NB = 25290.9641 1-4 EEL = 341222.4866 VDWAALS = 230599.2221 EELEC = -2880192.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 87634.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644307.3720 EKtot = 487805.5621 EPtot = -2132112.9341 BOND = 20624.6554 ANGLE = 54313.2854 DIHED = 76232.7664 1-4 NB = 25237.4490 1-4 EEL = 341048.7166 VDWAALS = 231609.0037 EELEC = -2881178.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 87635.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644298.3153 EKtot = 488658.9227 EPtot = -2132957.2381 BOND = 20382.7365 ANGLE = 54404.3843 DIHED = 76186.8700 1-4 NB = 25292.0901 1-4 EEL = 341346.0655 VDWAALS = 230160.4269 EELEC = -2880729.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 87636.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644304.6536 EKtot = 487603.6741 EPtot = -2131908.3278 BOND = 20360.1240 ANGLE = 54663.1369 DIHED = 76199.2587 1-4 NB = 25181.0257 1-4 EEL = 341171.8666 VDWAALS = 230081.1145 EELEC = -2879564.8541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 87637.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644300.0656 EKtot = 488073.3335 EPtot = -2132373.3990 BOND = 20326.8346 ANGLE = 54305.2480 DIHED = 76187.5741 1-4 NB = 25258.3253 1-4 EEL = 341365.0113 VDWAALS = 229465.6150 EELEC = -2879282.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 87638.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644298.6965 EKtot = 487747.8105 EPtot = -2132046.5070 BOND = 20509.0340 ANGLE = 54227.1598 DIHED = 76113.7387 1-4 NB = 25350.6714 1-4 EEL = 341556.1628 VDWAALS = 230746.2751 EELEC = -2880549.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 87639.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644302.1741 EKtot = 487813.3123 EPtot = -2132115.4864 BOND = 20478.1492 ANGLE = 54329.9886 DIHED = 76126.9555 1-4 NB = 25246.4014 1-4 EEL = 341315.6217 VDWAALS = 231103.9123 EELEC = -2880716.5151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 87640.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644298.3845 EKtot = 487194.3359 EPtot = -2131492.7204 BOND = 20319.8693 ANGLE = 54400.0367 DIHED = 76298.1695 1-4 NB = 25263.5722 1-4 EEL = 341587.8826 VDWAALS = 231284.2320 EELEC = -2880646.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 87641.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644302.1452 EKtot = 487115.0519 EPtot = -2131417.1971 BOND = 20392.8999 ANGLE = 54407.2569 DIHED = 76198.0998 1-4 NB = 25278.4757 1-4 EEL = 341455.6252 VDWAALS = 230562.3736 EELEC = -2879711.9282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 87642.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644299.1249 EKtot = 488082.0094 EPtot = -2132381.1342 BOND = 20330.3635 ANGLE = 54508.4422 DIHED = 76180.5872 1-4 NB = 25323.4317 1-4 EEL = 341687.0404 VDWAALS = 230978.6689 EELEC = -2881389.6682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 87643.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644296.6504 EKtot = 487717.9475 EPtot = -2132014.5979 BOND = 20419.8409 ANGLE = 54696.9929 DIHED = 76264.8237 1-4 NB = 25242.3884 1-4 EEL = 341254.8293 VDWAALS = 230954.8250 EELEC = -2880848.2981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 87644.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644300.1975 EKtot = 487601.6660 EPtot = -2131901.8635 BOND = 20581.2004 ANGLE = 54481.9559 DIHED = 76051.8533 1-4 NB = 25176.3532 1-4 EEL = 341428.5076 VDWAALS = 230076.1254 EELEC = -2879697.8594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 87645.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644302.3742 EKtot = 487718.2746 EPtot = -2132020.6487 BOND = 20397.2527 ANGLE = 54237.0811 DIHED = 76363.1111 1-4 NB = 25155.2623 1-4 EEL = 341435.2264 VDWAALS = 229431.9889 EELEC = -2879040.5712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 87646.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644301.2064 EKtot = 488161.7779 EPtot = -2132462.9844 BOND = 20511.2669 ANGLE = 54170.8478 DIHED = 76201.3977 1-4 NB = 25257.0675 1-4 EEL = 341397.4385 VDWAALS = 231883.0758 EELEC = -2881884.0786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 87647.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644299.2231 EKtot = 488206.0170 EPtot = -2132505.2401 BOND = 20648.4234 ANGLE = 54369.3833 DIHED = 76148.9571 1-4 NB = 25336.8611 1-4 EEL = 341299.0687 VDWAALS = 231307.4425 EELEC = -2881615.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 87648.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644300.4821 EKtot = 488203.5593 EPtot = -2132504.0414 BOND = 20483.8690 ANGLE = 54814.2988 DIHED = 76286.3625 1-4 NB = 25095.6629 1-4 EEL = 341222.3102 VDWAALS = 231033.9025 EELEC = -2881440.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 87649.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644302.3117 EKtot = 486864.6992 EPtot = -2131167.0110 BOND = 20252.6601 ANGLE = 54699.8451 DIHED = 76351.0317 1-4 NB = 25309.8577 1-4 EEL = 341351.9369 VDWAALS = 230483.7789 EELEC = -2879616.1214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 87650.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644299.1235 EKtot = 486883.5343 EPtot = -2131182.6578 BOND = 20330.8476 ANGLE = 54401.4383 DIHED = 76243.6460 1-4 NB = 25237.8002 1-4 EEL = 341242.0290 VDWAALS = 230277.5224 EELEC = -2878915.9413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 87651.000 TEMP(K) = 319.62 PRESS = 0.0 Etot = -1644303.3622 EKtot = 488936.3677 EPtot = -2133239.7299 BOND = 20391.3026 ANGLE = 54326.5443 DIHED = 76221.8293 1-4 NB = 25287.6820 1-4 EEL = 341339.6528 VDWAALS = 231047.1746 EELEC = -2881853.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 87652.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644299.9518 EKtot = 488127.7357 EPtot = -2132427.6874 BOND = 20484.1829 ANGLE = 54437.3832 DIHED = 76160.8488 1-4 NB = 25228.9572 1-4 EEL = 341334.6541 VDWAALS = 229855.3707 EELEC = -2879929.0842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 87653.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644298.9411 EKtot = 487600.2410 EPtot = -2131899.1821 BOND = 20388.0118 ANGLE = 54553.2690 DIHED = 76237.0449 1-4 NB = 25346.7733 1-4 EEL = 341458.8642 VDWAALS = 231022.7574 EELEC = -2880905.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 87654.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644299.1165 EKtot = 487203.6591 EPtot = -2131502.7755 BOND = 20333.8479 ANGLE = 54532.0322 DIHED = 76297.1100 1-4 NB = 25284.0023 1-4 EEL = 341495.0795 VDWAALS = 230566.6998 EELEC = -2880011.5473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 87655.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644306.2678 EKtot = 487988.6775 EPtot = -2132294.9453 BOND = 20423.2039 ANGLE = 54443.0180 DIHED = 76310.8733 1-4 NB = 25266.3312 1-4 EEL = 341323.4424 VDWAALS = 231265.6125 EELEC = -2881327.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 87656.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644299.4490 EKtot = 487857.9580 EPtot = -2132157.4070 BOND = 20545.6370 ANGLE = 54342.6833 DIHED = 76310.6924 1-4 NB = 25248.9398 1-4 EEL = 341250.5003 VDWAALS = 231033.8121 EELEC = -2880889.6719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 87657.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644301.1256 EKtot = 487795.3530 EPtot = -2132096.4786 BOND = 20325.7439 ANGLE = 54342.4932 DIHED = 76165.3236 1-4 NB = 25273.4764 1-4 EEL = 341543.5280 VDWAALS = 232305.9783 EELEC = -2882053.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 87658.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644302.0556 EKtot = 487993.3752 EPtot = -2132295.4308 BOND = 20420.2074 ANGLE = 54339.6343 DIHED = 76126.8014 1-4 NB = 25292.6132 1-4 EEL = 341295.2653 VDWAALS = 231185.8444 EELEC = -2880955.7968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 87659.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644299.7440 EKtot = 487645.1704 EPtot = -2131944.9145 BOND = 20321.8200 ANGLE = 54350.4328 DIHED = 76211.7485 1-4 NB = 25236.4201 1-4 EEL = 341119.7700 VDWAALS = 230188.2196 EELEC = -2879373.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 87660.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644302.0676 EKtot = 488379.1791 EPtot = -2132681.2467 BOND = 20404.4971 ANGLE = 54136.4113 DIHED = 76322.1211 1-4 NB = 25236.5824 1-4 EEL = 341172.9628 VDWAALS = 232303.9864 EELEC = -2882257.8078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 87661.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644296.6303 EKtot = 487783.0141 EPtot = -2132079.6444 BOND = 20670.3955 ANGLE = 54288.5603 DIHED = 76196.8007 1-4 NB = 25326.2809 1-4 EEL = 341337.6916 VDWAALS = 231377.5575 EELEC = -2881276.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 87662.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644300.9086 EKtot = 487610.3549 EPtot = -2131911.2635 BOND = 20502.2577 ANGLE = 54037.2519 DIHED = 76371.4343 1-4 NB = 25372.1719 1-4 EEL = 341434.1452 VDWAALS = 230627.6628 EELEC = -2880256.1873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 87663.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644302.0892 EKtot = 487632.4895 EPtot = -2131934.5786 BOND = 20404.6013 ANGLE = 54202.1583 DIHED = 76174.3544 1-4 NB = 25239.1308 1-4 EEL = 341392.4129 VDWAALS = 231423.1877 EELEC = -2880770.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 87664.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644303.9849 EKtot = 488535.6199 EPtot = -2132839.6048 BOND = 20547.0960 ANGLE = 54419.1417 DIHED = 76389.4925 1-4 NB = 25421.6431 1-4 EEL = 341486.8921 VDWAALS = 230555.8381 EELEC = -2881659.7083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 87665.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644292.3331 EKtot = 487306.0224 EPtot = -2131598.3554 BOND = 20469.7801 ANGLE = 54368.7810 DIHED = 76189.6346 1-4 NB = 25253.9476 1-4 EEL = 341225.7902 VDWAALS = 230817.5271 EELEC = -2879923.8160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 87666.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644300.8758 EKtot = 487919.3645 EPtot = -2132220.2403 BOND = 20558.3130 ANGLE = 54505.1751 DIHED = 76184.3408 1-4 NB = 25214.6379 1-4 EEL = 341271.3763 VDWAALS = 230789.4972 EELEC = -2880743.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 87667.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644296.0020 EKtot = 486745.5861 EPtot = -2131041.5880 BOND = 20491.9718 ANGLE = 54517.9899 DIHED = 76183.2964 1-4 NB = 25194.3327 1-4 EEL = 341568.5376 VDWAALS = 232027.8123 EELEC = -2881025.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 87668.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644303.5294 EKtot = 487826.5595 EPtot = -2132130.0890 BOND = 20386.8761 ANGLE = 54393.6858 DIHED = 76289.0811 1-4 NB = 25247.2531 1-4 EEL = 341485.7993 VDWAALS = 230381.9056 EELEC = -2880314.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 87669.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644302.1787 EKtot = 487864.8699 EPtot = -2132167.0486 BOND = 20535.7251 ANGLE = 54268.4695 DIHED = 76286.5569 1-4 NB = 25219.2881 1-4 EEL = 341181.5201 VDWAALS = 231903.4193 EELEC = -2881562.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 87670.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644304.5157 EKtot = 488306.8703 EPtot = -2132611.3860 BOND = 20426.1613 ANGLE = 54363.9849 DIHED = 76352.8147 1-4 NB = 25213.9423 1-4 EEL = 341262.5116 VDWAALS = 231727.6654 EELEC = -2881958.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 87671.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644307.4283 EKtot = 487689.6128 EPtot = -2131997.0411 BOND = 20553.6634 ANGLE = 54225.0953 DIHED = 76208.6414 1-4 NB = 25350.0325 1-4 EEL = 341560.6595 VDWAALS = 230920.1368 EELEC = -2880815.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 87672.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644303.6241 EKtot = 488203.0815 EPtot = -2132506.7056 BOND = 20479.3799 ANGLE = 54441.2488 DIHED = 76349.1189 1-4 NB = 25117.8134 1-4 EEL = 341087.7057 VDWAALS = 231390.9135 EELEC = -2881372.8858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 87673.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644301.2713 EKtot = 487834.4661 EPtot = -2132135.7374 BOND = 20489.2521 ANGLE = 54678.3695 DIHED = 76200.4236 1-4 NB = 25286.1154 1-4 EEL = 341223.1399 VDWAALS = 230261.6773 EELEC = -2880274.7152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 87674.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644305.2248 EKtot = 487988.7271 EPtot = -2132293.9520 BOND = 20597.0623 ANGLE = 54446.8395 DIHED = 76357.5834 1-4 NB = 25306.6466 1-4 EEL = 341213.3077 VDWAALS = 230128.0232 EELEC = -2880343.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 87675.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644296.6934 EKtot = 487781.1910 EPtot = -2132077.8843 BOND = 20601.6206 ANGLE = 54545.6070 DIHED = 76208.7872 1-4 NB = 25321.2358 1-4 EEL = 341320.1802 VDWAALS = 232070.7442 EELEC = -2882146.0594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 87676.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644300.2618 EKtot = 487843.9179 EPtot = -2132144.1797 BOND = 20590.9781 ANGLE = 54325.4045 DIHED = 76233.3477 1-4 NB = 25190.9453 1-4 EEL = 341048.6664 VDWAALS = 229488.1600 EELEC = -2879021.6817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 87677.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644307.2770 EKtot = 488460.0059 EPtot = -2132767.2829 BOND = 20316.6458 ANGLE = 54171.5221 DIHED = 76331.5706 1-4 NB = 25313.6546 1-4 EEL = 341378.2744 VDWAALS = 230023.0212 EELEC = -2880301.9716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 87678.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644299.3281 EKtot = 488550.3314 EPtot = -2132849.6596 BOND = 20603.1763 ANGLE = 54313.2465 DIHED = 76072.5465 1-4 NB = 25369.6996 1-4 EEL = 341345.5176 VDWAALS = 232409.5762 EELEC = -2882963.4223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 87679.000 TEMP(K) = 319.86 PRESS = 0.0 Etot = -1644303.2161 EKtot = 489294.3154 EPtot = -2133597.5315 BOND = 20550.4420 ANGLE = 54194.2866 DIHED = 76153.4040 1-4 NB = 25225.6709 1-4 EEL = 341087.3122 VDWAALS = 231580.0283 EELEC = -2882388.6756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 87680.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644304.7037 EKtot = 488685.8089 EPtot = -2132990.5127 BOND = 20478.6063 ANGLE = 54160.0862 DIHED = 76101.5063 1-4 NB = 25258.1355 1-4 EEL = 341313.5673 VDWAALS = 232566.5563 EELEC = -2882868.9705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 87681.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644297.8898 EKtot = 487246.9314 EPtot = -2131544.8212 BOND = 20553.5827 ANGLE = 54431.4185 DIHED = 76141.4219 1-4 NB = 25224.1363 1-4 EEL = 341368.9419 VDWAALS = 230979.5509 EELEC = -2880243.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 87682.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644300.9793 EKtot = 487801.8206 EPtot = -2132102.7999 BOND = 20379.2364 ANGLE = 54204.3043 DIHED = 76138.7554 1-4 NB = 25187.8862 1-4 EEL = 341318.4456 VDWAALS = 230357.0180 EELEC = -2879688.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 87683.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644299.3900 EKtot = 487846.6005 EPtot = -2132145.9906 BOND = 20518.2440 ANGLE = 54167.6578 DIHED = 76026.6813 1-4 NB = 25355.4451 1-4 EEL = 341571.1060 VDWAALS = 231467.4376 EELEC = -2881252.5625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 87684.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644304.6235 EKtot = 488004.4364 EPtot = -2132309.0599 BOND = 20532.2545 ANGLE = 54149.9259 DIHED = 76070.8622 1-4 NB = 25255.2104 1-4 EEL = 341342.7587 VDWAALS = 232024.2447 EELEC = -2881684.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 87685.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644305.9122 EKtot = 487727.8543 EPtot = -2132033.7665 BOND = 20360.5393 ANGLE = 54452.5931 DIHED = 76198.7011 1-4 NB = 25196.8766 1-4 EEL = 341298.0069 VDWAALS = 230576.6475 EELEC = -2880117.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 87686.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644304.4329 EKtot = 487210.6825 EPtot = -2131515.1154 BOND = 20308.2301 ANGLE = 54310.4698 DIHED = 76296.0195 1-4 NB = 25287.1073 1-4 EEL = 341322.1470 VDWAALS = 229253.1971 EELEC = -2878292.2862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 87687.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644303.9533 EKtot = 487612.4507 EPtot = -2131916.4040 BOND = 20414.5047 ANGLE = 54454.7218 DIHED = 76298.1419 1-4 NB = 25219.9155 1-4 EEL = 341534.3784 VDWAALS = 230935.1258 EELEC = -2880773.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 87688.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644303.2471 EKtot = 487711.5598 EPtot = -2132014.8070 BOND = 20502.7960 ANGLE = 54212.5875 DIHED = 76199.5005 1-4 NB = 25171.7251 1-4 EEL = 341021.2653 VDWAALS = 231482.7472 EELEC = -2880605.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 87689.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644295.2576 EKtot = 487510.0142 EPtot = -2131805.2719 BOND = 20474.2223 ANGLE = 54089.9383 DIHED = 76206.8661 1-4 NB = 25431.1507 1-4 EEL = 341256.4841 VDWAALS = 229408.3325 EELEC = -2878672.2660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 87690.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644296.4535 EKtot = 488040.2021 EPtot = -2132336.6557 BOND = 20456.8802 ANGLE = 54236.5986 DIHED = 76201.4546 1-4 NB = 25161.3615 1-4 EEL = 341186.3247 VDWAALS = 230813.5406 EELEC = -2880392.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 87691.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644296.8430 EKtot = 488024.9454 EPtot = -2132321.7884 BOND = 20414.2144 ANGLE = 54430.4747 DIHED = 76251.7145 1-4 NB = 25187.4128 1-4 EEL = 341331.7863 VDWAALS = 230410.9621 EELEC = -2880348.3531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 87692.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644297.8160 EKtot = 488099.7963 EPtot = -2132397.6123 BOND = 20398.3967 ANGLE = 54319.3495 DIHED = 76266.1250 1-4 NB = 25270.4115 1-4 EEL = 341430.9223 VDWAALS = 230155.9082 EELEC = -2880238.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 87693.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644298.1027 EKtot = 487935.1145 EPtot = -2132233.2172 BOND = 20583.3458 ANGLE = 54304.2650 DIHED = 76061.8736 1-4 NB = 25232.5014 1-4 EEL = 341395.2588 VDWAALS = 230785.0374 EELEC = -2880595.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 87694.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644302.9363 EKtot = 487626.5245 EPtot = -2131929.4608 BOND = 20313.8949 ANGLE = 54223.9226 DIHED = 76146.2550 1-4 NB = 25248.8802 1-4 EEL = 341310.9450 VDWAALS = 230950.2369 EELEC = -2880123.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 87695.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644305.0523 EKtot = 487659.4161 EPtot = -2131964.4683 BOND = 20420.8357 ANGLE = 54148.2696 DIHED = 76534.9859 1-4 NB = 25213.0011 1-4 EEL = 341428.2751 VDWAALS = 229509.3597 EELEC = -2879219.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 87696.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644299.0373 EKtot = 487504.0347 EPtot = -2131803.0719 BOND = 20577.3556 ANGLE = 54215.0129 DIHED = 76160.6518 1-4 NB = 25357.1950 1-4 EEL = 341173.4005 VDWAALS = 229756.5547 EELEC = -2879043.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 87697.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644295.9788 EKtot = 488060.7101 EPtot = -2132356.6889 BOND = 20481.0123 ANGLE = 54383.5182 DIHED = 76089.6096 1-4 NB = 25209.2718 1-4 EEL = 341119.1007 VDWAALS = 231535.1908 EELEC = -2881174.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 87698.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644307.7851 EKtot = 488135.8829 EPtot = -2132443.6680 BOND = 20165.5347 ANGLE = 54298.1110 DIHED = 76180.8692 1-4 NB = 25239.5216 1-4 EEL = 341217.6765 VDWAALS = 230220.3843 EELEC = -2879765.7654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 87699.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644300.3713 EKtot = 487873.3969 EPtot = -2132173.7682 BOND = 20479.9876 ANGLE = 54145.1445 DIHED = 76036.6864 1-4 NB = 25308.9011 1-4 EEL = 341330.3187 VDWAALS = 231145.8897 EELEC = -2880620.6962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 87700.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644300.5238 EKtot = 488038.7114 EPtot = -2132339.2353 BOND = 20485.4447 ANGLE = 54138.9436 DIHED = 76167.8267 1-4 NB = 25050.2377 1-4 EEL = 341013.8935 VDWAALS = 230983.0911 EELEC = -2880178.6726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 87701.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644307.1500 EKtot = 487345.6084 EPtot = -2131652.7584 BOND = 20395.9261 ANGLE = 54168.5009 DIHED = 76082.4888 1-4 NB = 25307.1825 1-4 EEL = 341364.5223 VDWAALS = 229853.1292 EELEC = -2878824.5082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 87702.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644293.2134 EKtot = 487553.0238 EPtot = -2131846.2372 BOND = 20753.9595 ANGLE = 54495.1504 DIHED = 76202.1252 1-4 NB = 25180.8490 1-4 EEL = 341073.7619 VDWAALS = 230552.6968 EELEC = -2880104.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 87703.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644302.1482 EKtot = 488031.6009 EPtot = -2132333.7491 BOND = 20567.2172 ANGLE = 54157.6900 DIHED = 76074.0916 1-4 NB = 25202.9840 1-4 EEL = 341277.1731 VDWAALS = 230036.9610 EELEC = -2879649.8660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 87704.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644297.6525 EKtot = 487627.7234 EPtot = -2131925.3759 BOND = 20418.5528 ANGLE = 54663.2336 DIHED = 76248.0452 1-4 NB = 25189.1940 1-4 EEL = 341093.1457 VDWAALS = 229717.8073 EELEC = -2879255.3546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 87705.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644298.1440 EKtot = 488118.7521 EPtot = -2132416.8961 BOND = 20356.4933 ANGLE = 54487.5837 DIHED = 76213.6743 1-4 NB = 25191.3568 1-4 EEL = 341246.1317 VDWAALS = 230741.4450 EELEC = -2880653.5808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 87706.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644305.6663 EKtot = 487775.1153 EPtot = -2132080.7816 BOND = 20468.2035 ANGLE = 54149.1431 DIHED = 76191.3751 1-4 NB = 25287.9485 1-4 EEL = 341218.4627 VDWAALS = 230058.7916 EELEC = -2879454.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 87707.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644299.4238 EKtot = 488184.1477 EPtot = -2132483.5715 BOND = 20319.6745 ANGLE = 54602.2381 DIHED = 76189.2799 1-4 NB = 25282.3415 1-4 EEL = 341147.7789 VDWAALS = 230887.7937 EELEC = -2880912.6781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 87708.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644301.7472 EKtot = 487591.3822 EPtot = -2131893.1295 BOND = 20315.6233 ANGLE = 54648.2669 DIHED = 76241.6996 1-4 NB = 25237.6425 1-4 EEL = 341333.1671 VDWAALS = 230843.6122 EELEC = -2880513.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 87709.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644306.4526 EKtot = 488040.1670 EPtot = -2132346.6196 BOND = 20419.2640 ANGLE = 54575.7255 DIHED = 76228.8592 1-4 NB = 25278.3027 1-4 EEL = 341286.0312 VDWAALS = 230259.0828 EELEC = -2880393.8849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 87710.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644300.2729 EKtot = 487402.8407 EPtot = -2131703.1136 BOND = 20808.8558 ANGLE = 54610.3187 DIHED = 76086.5295 1-4 NB = 25228.5524 1-4 EEL = 341090.6118 VDWAALS = 231129.7009 EELEC = -2880657.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 87711.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644302.5882 EKtot = 487793.5254 EPtot = -2132096.1136 BOND = 20655.1890 ANGLE = 54275.6253 DIHED = 76105.3555 1-4 NB = 25203.9647 1-4 EEL = 341501.3534 VDWAALS = 229764.1537 EELEC = -2879601.7553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 87712.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644301.4484 EKtot = 487175.0013 EPtot = -2131476.4498 BOND = 20450.1593 ANGLE = 54629.7441 DIHED = 76087.9181 1-4 NB = 25370.5553 1-4 EEL = 341291.2594 VDWAALS = 231003.0750 EELEC = -2880309.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 87713.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644294.6760 EKtot = 487532.9030 EPtot = -2131827.5790 BOND = 20656.1675 ANGLE = 54458.9823 DIHED = 76042.3175 1-4 NB = 25215.6479 1-4 EEL = 341233.0543 VDWAALS = 230647.2428 EELEC = -2880080.9914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 87714.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644300.3460 EKtot = 488192.6591 EPtot = -2132493.0051 BOND = 20559.4275 ANGLE = 54267.9702 DIHED = 76059.1843 1-4 NB = 25270.0439 1-4 EEL = 341175.7892 VDWAALS = 228957.6355 EELEC = -2878783.0557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 87715.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644302.1911 EKtot = 487872.2701 EPtot = -2132174.4612 BOND = 20561.3089 ANGLE = 54124.3280 DIHED = 76067.3102 1-4 NB = 25355.5566 1-4 EEL = 341343.1336 VDWAALS = 230476.2909 EELEC = -2880102.3893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 87716.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644298.4163 EKtot = 487975.6232 EPtot = -2132274.0395 BOND = 20514.4068 ANGLE = 54214.9438 DIHED = 76085.9414 1-4 NB = 25221.8782 1-4 EEL = 341088.6116 VDWAALS = 231705.9911 EELEC = -2881105.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 87717.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644305.1766 EKtot = 487561.0292 EPtot = -2131866.2058 BOND = 20514.8434 ANGLE = 54455.4342 DIHED = 76033.5641 1-4 NB = 25324.0168 1-4 EEL = 341354.0005 VDWAALS = 229949.8485 EELEC = -2879497.9133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 87718.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644301.9179 EKtot = 487726.3133 EPtot = -2132028.2312 BOND = 20595.0580 ANGLE = 54340.5347 DIHED = 76042.8974 1-4 NB = 25244.3154 1-4 EEL = 341152.2719 VDWAALS = 231306.8503 EELEC = -2880710.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 87719.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644304.1430 EKtot = 488416.2458 EPtot = -2132720.3888 BOND = 20581.8184 ANGLE = 54494.0984 DIHED = 76144.3770 1-4 NB = 25238.5440 1-4 EEL = 341170.4503 VDWAALS = 230818.1613 EELEC = -2881167.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 87720.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644299.3032 EKtot = 488022.1291 EPtot = -2132321.4323 BOND = 20507.7763 ANGLE = 54277.7769 DIHED = 76277.7854 1-4 NB = 25218.7869 1-4 EEL = 341310.5432 VDWAALS = 230342.9464 EELEC = -2880257.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 87721.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644301.9560 EKtot = 487790.0824 EPtot = -2132092.0384 BOND = 20599.8100 ANGLE = 54474.2313 DIHED = 76049.3861 1-4 NB = 25245.5365 1-4 EEL = 341229.8253 VDWAALS = 230425.2078 EELEC = -2880116.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 87722.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644305.4018 EKtot = 487234.5362 EPtot = -2131539.9380 BOND = 20679.7765 ANGLE = 54168.6865 DIHED = 76249.6712 1-4 NB = 25257.7486 1-4 EEL = 341316.0243 VDWAALS = 229711.7579 EELEC = -2878923.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 87723.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644304.0898 EKtot = 488788.6646 EPtot = -2133092.7544 BOND = 20377.9380 ANGLE = 54228.3661 DIHED = 76087.0660 1-4 NB = 25170.7182 1-4 EEL = 341206.3771 VDWAALS = 229862.0354 EELEC = -2880025.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 87724.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644305.8535 EKtot = 487790.1981 EPtot = -2132096.0516 BOND = 20557.4017 ANGLE = 54453.6045 DIHED = 76102.5993 1-4 NB = 25225.6813 1-4 EEL = 341177.6752 VDWAALS = 230716.9975 EELEC = -2880330.0111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 87725.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644300.9696 EKtot = 487837.7386 EPtot = -2132138.7082 BOND = 20206.6200 ANGLE = 54467.2705 DIHED = 76198.2577 1-4 NB = 25258.2426 1-4 EEL = 341128.9516 VDWAALS = 230299.8942 EELEC = -2879697.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 87726.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644298.8798 EKtot = 487708.2177 EPtot = -2132007.0975 BOND = 20539.4942 ANGLE = 54438.3876 DIHED = 76235.9794 1-4 NB = 25219.2143 1-4 EEL = 341372.6479 VDWAALS = 229265.9873 EELEC = -2879078.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 87727.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644305.8121 EKtot = 487720.8707 EPtot = -2132026.6828 BOND = 20406.9884 ANGLE = 54300.5095 DIHED = 76075.4098 1-4 NB = 25277.5632 1-4 EEL = 341274.7289 VDWAALS = 230418.8570 EELEC = -2879780.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 87728.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644301.4828 EKtot = 488009.3390 EPtot = -2132310.8219 BOND = 20402.4349 ANGLE = 54465.7121 DIHED = 75964.1508 1-4 NB = 25171.1206 1-4 EEL = 341198.5079 VDWAALS = 229494.5239 EELEC = -2879007.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 87729.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644299.1185 EKtot = 487507.8334 EPtot = -2131806.9519 BOND = 20356.1931 ANGLE = 54161.5457 DIHED = 76094.7675 1-4 NB = 25274.9177 1-4 EEL = 341487.7746 VDWAALS = 231194.7926 EELEC = -2880376.9431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 87730.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644300.7955 EKtot = 487486.8964 EPtot = -2131787.6919 BOND = 20593.8072 ANGLE = 54251.1298 DIHED = 76245.3565 1-4 NB = 25187.8957 1-4 EEL = 341451.1972 VDWAALS = 231192.5300 EELEC = -2880709.6082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 87731.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644298.0921 EKtot = 487747.5460 EPtot = -2132045.6382 BOND = 20582.5170 ANGLE = 54483.3639 DIHED = 76324.0735 1-4 NB = 25277.9849 1-4 EEL = 341279.8418 VDWAALS = 231952.7761 EELEC = -2881946.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 87732.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644297.7505 EKtot = 488013.1842 EPtot = -2132310.9347 BOND = 20282.5547 ANGLE = 54525.3361 DIHED = 76238.8222 1-4 NB = 25172.1764 1-4 EEL = 341011.0964 VDWAALS = 230042.0306 EELEC = -2879582.9511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 87733.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644300.2756 EKtot = 488012.9283 EPtot = -2132313.2039 BOND = 20498.0169 ANGLE = 54367.2837 DIHED = 76179.1947 1-4 NB = 25283.4533 1-4 EEL = 341145.9595 VDWAALS = 230933.7861 EELEC = -2880720.8981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 87734.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644300.5304 EKtot = 488099.3768 EPtot = -2132399.9072 BOND = 20395.8305 ANGLE = 54133.2392 DIHED = 76269.9608 1-4 NB = 25238.4639 1-4 EEL = 341065.5303 VDWAALS = 230228.0680 EELEC = -2879730.9999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 87735.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644299.0159 EKtot = 487585.5127 EPtot = -2131884.5286 BOND = 20543.6165 ANGLE = 54255.7299 DIHED = 76263.0183 1-4 NB = 25249.5858 1-4 EEL = 340992.8060 VDWAALS = 231184.0195 EELEC = -2880373.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 87736.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644302.2805 EKtot = 488110.9258 EPtot = -2132413.2063 BOND = 20665.6275 ANGLE = 53867.7265 DIHED = 76042.0232 1-4 NB = 25303.1231 1-4 EEL = 341250.4984 VDWAALS = 230939.1162 EELEC = -2880481.3211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 87737.000 TEMP(K) = 320.02 PRESS = 0.0 Etot = -1644303.3543 EKtot = 489542.0868 EPtot = -2133845.4412 BOND = 20382.8419 ANGLE = 54174.5767 DIHED = 76111.5953 1-4 NB = 25215.6502 1-4 EEL = 341392.7910 VDWAALS = 229738.2160 EELEC = -2880861.1122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 87738.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644303.7226 EKtot = 487807.7426 EPtot = -2132111.4652 BOND = 20408.9835 ANGLE = 54186.7284 DIHED = 76132.1647 1-4 NB = 25247.8979 1-4 EEL = 341470.8667 VDWAALS = 231002.1290 EELEC = -2880560.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 87739.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644299.6508 EKtot = 488074.3460 EPtot = -2132373.9968 BOND = 20527.4488 ANGLE = 54221.6989 DIHED = 75964.2249 1-4 NB = 25298.0317 1-4 EEL = 341399.2552 VDWAALS = 230516.1826 EELEC = -2880300.8389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 87740.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644301.0753 EKtot = 487779.8209 EPtot = -2132080.8962 BOND = 20343.4520 ANGLE = 54321.2014 DIHED = 76084.4349 1-4 NB = 25292.3922 1-4 EEL = 341092.5592 VDWAALS = 231404.5213 EELEC = -2880619.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 87741.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644306.5485 EKtot = 488306.1995 EPtot = -2132612.7480 BOND = 20428.3968 ANGLE = 53973.5472 DIHED = 76164.7783 1-4 NB = 25292.5936 1-4 EEL = 341264.4948 VDWAALS = 230627.0675 EELEC = -2880363.6262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 87742.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644302.1570 EKtot = 487658.5210 EPtot = -2131960.6780 BOND = 20421.9045 ANGLE = 54182.3163 DIHED = 76180.6754 1-4 NB = 25215.4539 1-4 EEL = 341431.5229 VDWAALS = 229751.8127 EELEC = -2879144.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 87743.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644304.6463 EKtot = 488222.1840 EPtot = -2132526.8303 BOND = 20431.1955 ANGLE = 54275.2022 DIHED = 76074.0838 1-4 NB = 25333.5566 1-4 EEL = 341416.9385 VDWAALS = 230351.1747 EELEC = -2880408.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 87744.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644293.0356 EKtot = 487672.3163 EPtot = -2131965.3519 BOND = 20491.9427 ANGLE = 54521.6125 DIHED = 76182.8570 1-4 NB = 25177.1981 1-4 EEL = 341134.1859 VDWAALS = 231129.0322 EELEC = -2880602.1802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 87745.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644291.9157 EKtot = 487484.1455 EPtot = -2131776.0612 BOND = 20616.4367 ANGLE = 54380.1154 DIHED = 76222.4888 1-4 NB = 25266.7762 1-4 EEL = 341389.4666 VDWAALS = 229716.0478 EELEC = -2879367.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 87746.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644300.5894 EKtot = 488090.7950 EPtot = -2132391.3844 BOND = 20434.6597 ANGLE = 54396.5710 DIHED = 76150.3367 1-4 NB = 25260.4320 1-4 EEL = 341492.3001 VDWAALS = 231002.8205 EELEC = -2881128.5044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 87747.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644300.2278 EKtot = 487634.2851 EPtot = -2131934.5129 BOND = 20369.5403 ANGLE = 54194.2216 DIHED = 76248.7203 1-4 NB = 25235.6683 1-4 EEL = 341487.3355 VDWAALS = 230173.1287 EELEC = -2879643.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 87748.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644298.6635 EKtot = 486878.0326 EPtot = -2131176.6961 BOND = 20634.9761 ANGLE = 54323.3614 DIHED = 76066.0098 1-4 NB = 25230.2611 1-4 EEL = 341301.6986 VDWAALS = 231305.6509 EELEC = -2880038.6540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 87749.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644301.3471 EKtot = 488152.8992 EPtot = -2132454.2463 BOND = 20368.1947 ANGLE = 54276.4397 DIHED = 76254.5363 1-4 NB = 25195.0067 1-4 EEL = 341249.7488 VDWAALS = 229171.6416 EELEC = -2878969.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 87750.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644296.3855 EKtot = 487213.3230 EPtot = -2131509.7086 BOND = 20427.6321 ANGLE = 54394.3682 DIHED = 76012.4823 1-4 NB = 25303.4525 1-4 EEL = 341427.5523 VDWAALS = 230554.7556 EELEC = -2879629.9515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 87751.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644298.3894 EKtot = 487197.5432 EPtot = -2131495.9326 BOND = 20568.1542 ANGLE = 54073.2632 DIHED = 76155.9602 1-4 NB = 25114.8504 1-4 EEL = 341276.6493 VDWAALS = 231450.9841 EELEC = -2880135.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 87752.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644293.6127 EKtot = 487655.8413 EPtot = -2131949.4540 BOND = 20507.6838 ANGLE = 54393.8299 DIHED = 76177.7109 1-4 NB = 25347.1478 1-4 EEL = 341492.3057 VDWAALS = 230239.2815 EELEC = -2880107.4137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 87753.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644297.6128 EKtot = 487886.0312 EPtot = -2132183.6440 BOND = 20507.1785 ANGLE = 54361.8771 DIHED = 76120.1296 1-4 NB = 25257.8301 1-4 EEL = 341245.9125 VDWAALS = 231261.8001 EELEC = -2880938.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 87754.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644291.7124 EKtot = 486766.3556 EPtot = -2131058.0680 BOND = 20335.7464 ANGLE = 54578.2546 DIHED = 76298.8948 1-4 NB = 25219.1617 1-4 EEL = 341385.4045 VDWAALS = 230957.5820 EELEC = -2879833.1119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 87755.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644286.3039 EKtot = 487806.1630 EPtot = -2132092.4669 BOND = 20566.5802 ANGLE = 54049.6979 DIHED = 76246.2546 1-4 NB = 25249.8589 1-4 EEL = 341252.1637 VDWAALS = 230376.2627 EELEC = -2879833.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 87756.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644297.3304 EKtot = 488509.5095 EPtot = -2132806.8399 BOND = 20500.8747 ANGLE = 54354.4660 DIHED = 76124.7804 1-4 NB = 25195.3416 1-4 EEL = 341176.1101 VDWAALS = 230258.8714 EELEC = -2880417.2841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 87757.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644292.0978 EKtot = 487387.4715 EPtot = -2131679.5693 BOND = 20593.4407 ANGLE = 54371.3331 DIHED = 76195.7492 1-4 NB = 25238.7514 1-4 EEL = 341250.9141 VDWAALS = 231205.9412 EELEC = -2880535.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 87758.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644298.1858 EKtot = 487824.5168 EPtot = -2132122.7026 BOND = 20668.8287 ANGLE = 54188.7149 DIHED = 76320.6956 1-4 NB = 25076.2515 1-4 EEL = 341313.1248 VDWAALS = 228600.4839 EELEC = -2878290.8020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 87759.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644295.6638 EKtot = 487590.8597 EPtot = -2131886.5236 BOND = 20492.3330 ANGLE = 54416.8650 DIHED = 76133.0281 1-4 NB = 25196.5677 1-4 EEL = 341419.2951 VDWAALS = 229986.6482 EELEC = -2879531.2606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 87760.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644299.9081 EKtot = 487734.6034 EPtot = -2132034.5115 BOND = 20661.2627 ANGLE = 53984.4395 DIHED = 76266.7542 1-4 NB = 25323.1871 1-4 EEL = 341157.2883 VDWAALS = 230221.6527 EELEC = -2879649.0960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 87761.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644302.6873 EKtot = 488312.8543 EPtot = -2132615.5416 BOND = 20678.5672 ANGLE = 53883.7001 DIHED = 76177.7629 1-4 NB = 25166.5383 1-4 EEL = 341287.5749 VDWAALS = 231467.5565 EELEC = -2881277.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 87762.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644298.7940 EKtot = 487965.2167 EPtot = -2132264.0107 BOND = 20727.7178 ANGLE = 54013.8930 DIHED = 76141.4935 1-4 NB = 25224.7117 1-4 EEL = 341329.3436 VDWAALS = 231833.6213 EELEC = -2881534.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 87763.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644303.8114 EKtot = 488324.3488 EPtot = -2132628.1602 BOND = 20079.9558 ANGLE = 54344.6813 DIHED = 76206.5383 1-4 NB = 25250.7758 1-4 EEL = 341290.6031 VDWAALS = 230512.9999 EELEC = -2880313.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 87764.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644298.4690 EKtot = 488061.5772 EPtot = -2132360.0462 BOND = 20348.5266 ANGLE = 54190.3919 DIHED = 76353.3342 1-4 NB = 25200.8779 1-4 EEL = 341246.4336 VDWAALS = 231477.0252 EELEC = -2881176.6355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 87765.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644290.7837 EKtot = 487459.2096 EPtot = -2131749.9934 BOND = 20508.1341 ANGLE = 54389.5536 DIHED = 76087.8839 1-4 NB = 25240.0354 1-4 EEL = 340966.6960 VDWAALS = 230293.5166 EELEC = -2879235.8130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 87766.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644297.0649 EKtot = 488327.8525 EPtot = -2132624.9174 BOND = 20394.4552 ANGLE = 54465.6144 DIHED = 76185.9168 1-4 NB = 25118.4569 1-4 EEL = 340963.0802 VDWAALS = 231434.7874 EELEC = -2881187.2282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 87767.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644298.0860 EKtot = 487536.6701 EPtot = -2131834.7561 BOND = 20588.7713 ANGLE = 54178.8516 DIHED = 76128.1485 1-4 NB = 25138.4555 1-4 EEL = 341029.2815 VDWAALS = 230004.8210 EELEC = -2878903.0855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 87768.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644299.7668 EKtot = 487955.6808 EPtot = -2132255.4475 BOND = 20419.5796 ANGLE = 54484.1272 DIHED = 76020.8270 1-4 NB = 25249.0103 1-4 EEL = 341210.8545 VDWAALS = 231074.5571 EELEC = -2880714.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 87769.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644292.5161 EKtot = 487576.0399 EPtot = -2131868.5560 BOND = 20659.0716 ANGLE = 54233.7660 DIHED = 76042.7903 1-4 NB = 25044.7964 1-4 EEL = 340879.7437 VDWAALS = 231070.9221 EELEC = -2879799.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 87770.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644299.9275 EKtot = 488473.7924 EPtot = -2132773.7199 BOND = 20347.4928 ANGLE = 54364.3660 DIHED = 76190.0289 1-4 NB = 25101.5887 1-4 EEL = 341210.1894 VDWAALS = 230438.6265 EELEC = -2880426.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 87771.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644297.7813 EKtot = 487558.5528 EPtot = -2131856.3341 BOND = 20492.5808 ANGLE = 54297.6579 DIHED = 76259.0445 1-4 NB = 25198.4803 1-4 EEL = 341160.2600 VDWAALS = 230728.6465 EELEC = -2879993.0042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 87772.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644304.8537 EKtot = 488497.9369 EPtot = -2132802.7906 BOND = 20389.9293 ANGLE = 54170.4170 DIHED = 76060.9327 1-4 NB = 25332.0664 1-4 EEL = 341378.2400 VDWAALS = 231462.5492 EELEC = -2881596.9252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 87773.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644302.4966 EKtot = 487243.1058 EPtot = -2131545.6025 BOND = 20420.9433 ANGLE = 54359.0650 DIHED = 76267.0858 1-4 NB = 25245.1818 1-4 EEL = 341155.0012 VDWAALS = 230878.7220 EELEC = -2879871.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 87774.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644296.0748 EKtot = 487288.5139 EPtot = -2131584.5887 BOND = 20442.7262 ANGLE = 54410.0559 DIHED = 76455.3030 1-4 NB = 25255.7730 1-4 EEL = 341110.7339 VDWAALS = 231587.7305 EELEC = -2880846.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 87775.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644296.9460 EKtot = 488069.3180 EPtot = -2132366.2641 BOND = 20494.2660 ANGLE = 54225.7009 DIHED = 76262.1839 1-4 NB = 25246.3896 1-4 EEL = 341347.8144 VDWAALS = 230968.9191 EELEC = -2880911.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 87776.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644298.3691 EKtot = 487361.4600 EPtot = -2131659.8292 BOND = 20461.8021 ANGLE = 54302.4357 DIHED = 76184.2382 1-4 NB = 25327.8235 1-4 EEL = 341508.0446 VDWAALS = 230987.0900 EELEC = -2880431.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 87777.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644298.8168 EKtot = 487580.8030 EPtot = -2131879.6199 BOND = 20579.0511 ANGLE = 54730.4647 DIHED = 76301.1715 1-4 NB = 25150.3950 1-4 EEL = 341205.4579 VDWAALS = 230614.4074 EELEC = -2880460.5674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 87778.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644306.8511 EKtot = 488441.1012 EPtot = -2132747.9523 BOND = 20562.8076 ANGLE = 54086.0480 DIHED = 76306.0587 1-4 NB = 25199.2314 1-4 EEL = 341114.8681 VDWAALS = 229941.8776 EELEC = -2879958.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 87779.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644294.9098 EKtot = 487344.3241 EPtot = -2131639.2339 BOND = 20316.2811 ANGLE = 54258.9320 DIHED = 76251.0652 1-4 NB = 25302.2600 1-4 EEL = 341394.1494 VDWAALS = 231054.0282 EELEC = -2880215.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 87780.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644292.9019 EKtot = 487355.1641 EPtot = -2131648.0660 BOND = 20522.6327 ANGLE = 54325.2576 DIHED = 76383.0592 1-4 NB = 25083.4565 1-4 EEL = 341075.1303 VDWAALS = 230256.7731 EELEC = -2879294.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 87781.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644293.9823 EKtot = 487318.9420 EPtot = -2131612.9243 BOND = 20574.6184 ANGLE = 54184.1096 DIHED = 75996.3645 1-4 NB = 25333.5674 1-4 EEL = 341419.2278 VDWAALS = 229890.2313 EELEC = -2879011.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 87782.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644307.0331 EKtot = 487923.5473 EPtot = -2132230.5805 BOND = 20428.1091 ANGLE = 54239.1786 DIHED = 76094.3402 1-4 NB = 25145.2243 1-4 EEL = 340948.5128 VDWAALS = 231863.0466 EELEC = -2880948.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 87783.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644301.7889 EKtot = 487021.8398 EPtot = -2131323.6287 BOND = 20515.6164 ANGLE = 54340.1216 DIHED = 76197.7331 1-4 NB = 25208.3329 1-4 EEL = 340886.9889 VDWAALS = 230725.3313 EELEC = -2879197.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 87784.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644296.5578 EKtot = 487413.4349 EPtot = -2131709.9927 BOND = 20307.3426 ANGLE = 54488.4686 DIHED = 76211.6735 1-4 NB = 25218.9564 1-4 EEL = 341110.8296 VDWAALS = 229942.7966 EELEC = -2878990.0601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 87785.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644295.1728 EKtot = 487935.8670 EPtot = -2132231.0398 BOND = 20468.7773 ANGLE = 54248.3849 DIHED = 76182.2997 1-4 NB = 25201.2718 1-4 EEL = 341107.2897 VDWAALS = 232160.1584 EELEC = -2881599.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 87786.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644294.6948 EKtot = 487670.4715 EPtot = -2131965.1663 BOND = 20521.1198 ANGLE = 54403.1120 DIHED = 76184.6078 1-4 NB = 25186.3245 1-4 EEL = 341261.8456 VDWAALS = 229684.3580 EELEC = -2879206.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 87787.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644293.0320 EKtot = 488075.9784 EPtot = -2132369.0104 BOND = 20311.1653 ANGLE = 54337.4770 DIHED = 76324.9558 1-4 NB = 25307.2758 1-4 EEL = 341151.1238 VDWAALS = 231115.8551 EELEC = -2880916.8631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 87788.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644296.6772 EKtot = 487428.6491 EPtot = -2131725.3263 BOND = 20615.7376 ANGLE = 54022.3531 DIHED = 76040.1161 1-4 NB = 25211.4448 1-4 EEL = 341090.1580 VDWAALS = 230800.9182 EELEC = -2879506.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 87789.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644299.0579 EKtot = 487512.7641 EPtot = -2131811.8220 BOND = 20542.2488 ANGLE = 54077.6851 DIHED = 76258.4845 1-4 NB = 25424.5258 1-4 EEL = 341207.5327 VDWAALS = 229964.6214 EELEC = -2879286.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 87790.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644301.8249 EKtot = 487741.5605 EPtot = -2132043.3853 BOND = 20389.3124 ANGLE = 54079.3112 DIHED = 76093.8911 1-4 NB = 25276.9141 1-4 EEL = 341484.8899 VDWAALS = 231484.2602 EELEC = -2880851.9642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 87791.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644297.9409 EKtot = 488370.7486 EPtot = -2132668.6894 BOND = 20378.6810 ANGLE = 53977.3492 DIHED = 76221.3786 1-4 NB = 25273.4028 1-4 EEL = 341514.4695 VDWAALS = 230646.2289 EELEC = -2880680.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 87792.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644296.2391 EKtot = 487981.2278 EPtot = -2132277.4670 BOND = 20245.9618 ANGLE = 54620.8259 DIHED = 76263.1597 1-4 NB = 25260.7662 1-4 EEL = 341229.3700 VDWAALS = 230999.6631 EELEC = -2880897.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 87793.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644299.6272 EKtot = 488381.8069 EPtot = -2132681.4342 BOND = 20553.4929 ANGLE = 54188.9927 DIHED = 76262.0723 1-4 NB = 25195.7164 1-4 EEL = 341294.1427 VDWAALS = 231560.6791 EELEC = -2881736.5302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 87794.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644295.3238 EKtot = 487555.0427 EPtot = -2131850.3664 BOND = 20581.4639 ANGLE = 54408.7250 DIHED = 76215.2384 1-4 NB = 25227.9940 1-4 EEL = 341241.2456 VDWAALS = 230645.0596 EELEC = -2880170.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 87795.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644293.8939 EKtot = 487279.9958 EPtot = -2131573.8898 BOND = 20674.9785 ANGLE = 54540.3325 DIHED = 76146.9329 1-4 NB = 25149.1341 1-4 EEL = 341112.0558 VDWAALS = 230706.7020 EELEC = -2879904.0256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 87796.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644303.2295 EKtot = 487770.2291 EPtot = -2132073.4585 BOND = 20548.3779 ANGLE = 54480.5051 DIHED = 76266.1076 1-4 NB = 25234.8448 1-4 EEL = 341159.0273 VDWAALS = 230850.5586 EELEC = -2880612.8798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 87797.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644301.4474 EKtot = 487577.5904 EPtot = -2131879.0378 BOND = 20330.0400 ANGLE = 54142.7779 DIHED = 76274.7455 1-4 NB = 25369.5011 1-4 EEL = 341268.8302 VDWAALS = 229877.8370 EELEC = -2879142.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 87798.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644298.4433 EKtot = 487769.4904 EPtot = -2132067.9338 BOND = 20270.5642 ANGLE = 54494.5536 DIHED = 76247.0259 1-4 NB = 25273.5817 1-4 EEL = 341386.8517 VDWAALS = 231359.6628 EELEC = -2881100.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 87799.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644297.4037 EKtot = 487613.5466 EPtot = -2131910.9503 BOND = 20436.4853 ANGLE = 54450.0459 DIHED = 76150.3473 1-4 NB = 25239.6912 1-4 EEL = 341420.7448 VDWAALS = 231120.2433 EELEC = -2880728.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 87800.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644296.2126 EKtot = 487977.1153 EPtot = -2132273.3279 BOND = 20373.5424 ANGLE = 54313.9412 DIHED = 76201.6453 1-4 NB = 25276.9168 1-4 EEL = 341343.5865 VDWAALS = 230290.1395 EELEC = -2880073.0996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 87801.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644291.6221 EKtot = 487750.7144 EPtot = -2132042.3364 BOND = 20374.9533 ANGLE = 54396.4185 DIHED = 76214.5355 1-4 NB = 25333.1792 1-4 EEL = 341422.8777 VDWAALS = 229743.4482 EELEC = -2879527.7488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 87802.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644297.2838 EKtot = 487560.9509 EPtot = -2131858.2347 BOND = 20354.3903 ANGLE = 53996.1122 DIHED = 76145.0190 1-4 NB = 25339.1941 1-4 EEL = 341553.4964 VDWAALS = 231035.7696 EELEC = -2880282.2163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 87803.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644295.4938 EKtot = 487553.1421 EPtot = -2131848.6359 BOND = 20302.8888 ANGLE = 54351.9728 DIHED = 76186.7267 1-4 NB = 25202.0957 1-4 EEL = 341112.0340 VDWAALS = 230847.8598 EELEC = -2879852.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 87804.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644295.6835 EKtot = 488417.8047 EPtot = -2132713.4882 BOND = 20326.5808 ANGLE = 54340.1745 DIHED = 76272.5924 1-4 NB = 25238.7195 1-4 EEL = 340922.6338 VDWAALS = 231349.4078 EELEC = -2881163.5971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 87805.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644302.3525 EKtot = 488473.9884 EPtot = -2132776.3409 BOND = 20507.8648 ANGLE = 54310.8077 DIHED = 76355.6594 1-4 NB = 25168.8565 1-4 EEL = 341034.5391 VDWAALS = 232131.6286 EELEC = -2882285.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 87806.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644301.4204 EKtot = 487311.1271 EPtot = -2131612.5475 BOND = 20383.5099 ANGLE = 54068.5662 DIHED = 76138.0717 1-4 NB = 25263.3158 1-4 EEL = 341269.5094 VDWAALS = 229317.8803 EELEC = -2878053.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 87807.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644300.3654 EKtot = 487759.0014 EPtot = -2132059.3668 BOND = 20383.3935 ANGLE = 54433.5712 DIHED = 76322.4173 1-4 NB = 25286.4822 1-4 EEL = 341187.6805 VDWAALS = 231490.2461 EELEC = -2881163.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 87808.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644298.7455 EKtot = 487865.8845 EPtot = -2132164.6300 BOND = 20443.2696 ANGLE = 54175.9926 DIHED = 76309.6385 1-4 NB = 25298.6761 1-4 EEL = 341099.1630 VDWAALS = 231241.9393 EELEC = -2880733.3091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 87809.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644300.8311 EKtot = 488060.2140 EPtot = -2132361.0451 BOND = 20476.6726 ANGLE = 54089.7373 DIHED = 76070.0298 1-4 NB = 25289.7278 1-4 EEL = 341097.2701 VDWAALS = 229739.0485 EELEC = -2879123.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 87810.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644296.1070 EKtot = 488258.5646 EPtot = -2132554.6716 BOND = 20418.6270 ANGLE = 54072.9807 DIHED = 76249.8079 1-4 NB = 25266.1181 1-4 EEL = 340998.2490 VDWAALS = 230772.4399 EELEC = -2880332.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 87811.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644297.6107 EKtot = 487682.2846 EPtot = -2131979.8953 BOND = 20316.9110 ANGLE = 54011.7421 DIHED = 76496.9614 1-4 NB = 25217.6206 1-4 EEL = 341353.9823 VDWAALS = 228954.4904 EELEC = -2878331.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 87812.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644301.4232 EKtot = 487244.9541 EPtot = -2131546.3773 BOND = 20453.2087 ANGLE = 54230.2202 DIHED = 76208.7770 1-4 NB = 25157.4945 1-4 EEL = 340888.1514 VDWAALS = 229780.1524 EELEC = -2878264.3815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 87813.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644299.0355 EKtot = 487847.2564 EPtot = -2132146.2919 BOND = 20274.9958 ANGLE = 54091.9833 DIHED = 76055.9096 1-4 NB = 25286.2381 1-4 EEL = 341276.1199 VDWAALS = 231127.6218 EELEC = -2880259.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 87814.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644301.8371 EKtot = 488071.9547 EPtot = -2132373.7918 BOND = 20241.8674 ANGLE = 53984.0949 DIHED = 76237.6815 1-4 NB = 25257.8826 1-4 EEL = 341340.8737 VDWAALS = 231601.1116 EELEC = -2881037.3035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 87815.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644295.1910 EKtot = 488073.6321 EPtot = -2132368.8231 BOND = 20523.2340 ANGLE = 54658.0279 DIHED = 76118.1862 1-4 NB = 25214.7654 1-4 EEL = 341116.9388 VDWAALS = 230080.0913 EELEC = -2880080.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 87816.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644299.5240 EKtot = 486755.4935 EPtot = -2131055.0175 BOND = 20544.9104 ANGLE = 54011.9238 DIHED = 76286.2269 1-4 NB = 25356.4623 1-4 EEL = 341439.2925 VDWAALS = 230089.0644 EELEC = -2878782.8978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 87817.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644296.0411 EKtot = 487662.1788 EPtot = -2131958.2199 BOND = 20310.5666 ANGLE = 54357.8670 DIHED = 76242.6665 1-4 NB = 25242.5646 1-4 EEL = 341295.1468 VDWAALS = 231769.9864 EELEC = -2881177.0179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 87818.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644294.7217 EKtot = 488194.0150 EPtot = -2132488.7368 BOND = 20633.0832 ANGLE = 54253.2244 DIHED = 76223.2729 1-4 NB = 25165.1715 1-4 EEL = 341381.1835 VDWAALS = 230756.6535 EELEC = -2880901.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 87819.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644298.8537 EKtot = 488285.7833 EPtot = -2132584.6371 BOND = 20338.4049 ANGLE = 54063.1300 DIHED = 76359.3307 1-4 NB = 25373.5440 1-4 EEL = 341387.6939 VDWAALS = 231906.3539 EELEC = -2882013.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 87820.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644299.9792 EKtot = 487405.4269 EPtot = -2131705.4061 BOND = 20420.8856 ANGLE = 54403.7772 DIHED = 76088.8552 1-4 NB = 25213.2018 1-4 EEL = 341409.3203 VDWAALS = 229919.1261 EELEC = -2879160.5723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 87821.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644301.8179 EKtot = 488709.3180 EPtot = -2133011.1359 BOND = 20572.6779 ANGLE = 54263.7928 DIHED = 76128.6437 1-4 NB = 25176.1953 1-4 EEL = 341160.4121 VDWAALS = 230732.2752 EELEC = -2881045.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 87822.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644296.2132 EKtot = 488034.4494 EPtot = -2132330.6627 BOND = 20418.0717 ANGLE = 54187.8914 DIHED = 76027.6226 1-4 NB = 25284.8909 1-4 EEL = 341328.1154 VDWAALS = 231462.5829 EELEC = -2881039.8375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 87823.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644297.0598 EKtot = 488506.9256 EPtot = -2132803.9854 BOND = 20439.8458 ANGLE = 54319.0869 DIHED = 76227.7057 1-4 NB = 25291.3897 1-4 EEL = 341200.1276 VDWAALS = 230808.3990 EELEC = -2881090.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 87824.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644295.2478 EKtot = 488036.4797 EPtot = -2132331.7275 BOND = 20497.8656 ANGLE = 54249.6283 DIHED = 76295.3413 1-4 NB = 25273.0486 1-4 EEL = 341266.0723 VDWAALS = 231145.1953 EELEC = -2881058.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 87825.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644290.9822 EKtot = 487470.3942 EPtot = -2131761.3764 BOND = 20584.4680 ANGLE = 54176.2252 DIHED = 76120.6130 1-4 NB = 25234.3865 1-4 EEL = 341187.6689 VDWAALS = 231294.8330 EELEC = -2880359.5710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 87826.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644297.5390 EKtot = 487678.3961 EPtot = -2131975.9351 BOND = 20560.3984 ANGLE = 54122.2656 DIHED = 76194.7039 1-4 NB = 25207.2318 1-4 EEL = 341221.8273 VDWAALS = 231201.2416 EELEC = -2880483.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 87827.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644288.3790 EKtot = 487468.2477 EPtot = -2131756.6267 BOND = 20585.9601 ANGLE = 54210.3911 DIHED = 76156.2879 1-4 NB = 25272.7025 1-4 EEL = 341255.9807 VDWAALS = 231034.8141 EELEC = -2880272.7632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 87828.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644289.8898 EKtot = 488025.5929 EPtot = -2132315.4827 BOND = 20533.6971 ANGLE = 54277.4196 DIHED = 76160.9316 1-4 NB = 25252.0481 1-4 EEL = 341191.7679 VDWAALS = 231947.5923 EELEC = -2881678.9394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 87829.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644299.1651 EKtot = 488202.1250 EPtot = -2132501.2901 BOND = 20336.4007 ANGLE = 54297.7992 DIHED = 76375.8058 1-4 NB = 25204.3904 1-4 EEL = 340972.1081 VDWAALS = 231220.3767 EELEC = -2880908.1710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 87830.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644301.2463 EKtot = 487682.2127 EPtot = -2131983.4590 BOND = 20402.7778 ANGLE = 54221.5623 DIHED = 76187.3708 1-4 NB = 25225.2390 1-4 EEL = 341150.2520 VDWAALS = 232901.2352 EELEC = -2882071.8961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 87831.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644299.9727 EKtot = 488452.8584 EPtot = -2132752.8310 BOND = 20427.1865 ANGLE = 54386.4330 DIHED = 76319.6154 1-4 NB = 25334.7869 1-4 EEL = 341209.5709 VDWAALS = 231082.0697 EELEC = -2881512.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 87832.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644295.9159 EKtot = 488112.2291 EPtot = -2132408.1450 BOND = 20513.9372 ANGLE = 54546.6494 DIHED = 76058.7356 1-4 NB = 25338.7708 1-4 EEL = 341333.4219 VDWAALS = 230807.7460 EELEC = -2881007.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 87833.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644296.0109 EKtot = 487677.3930 EPtot = -2131973.4039 BOND = 20568.3093 ANGLE = 54289.2038 DIHED = 76195.7668 1-4 NB = 25314.9687 1-4 EEL = 341376.2677 VDWAALS = 230290.4437 EELEC = -2880008.3639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 87834.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644302.6352 EKtot = 487596.3700 EPtot = -2131899.0052 BOND = 20650.0083 ANGLE = 54421.3323 DIHED = 76165.0878 1-4 NB = 25290.2562 1-4 EEL = 341135.8504 VDWAALS = 231038.3124 EELEC = -2880599.8525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 87835.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644300.7386 EKtot = 486812.1412 EPtot = -2131112.8798 BOND = 20622.5622 ANGLE = 54528.9371 DIHED = 76294.4951 1-4 NB = 25137.3343 1-4 EEL = 340997.0284 VDWAALS = 230897.3035 EELEC = -2879590.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 87836.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644299.8558 EKtot = 487526.6850 EPtot = -2131826.5408 BOND = 20474.8062 ANGLE = 54571.8380 DIHED = 76104.0029 1-4 NB = 25218.4679 1-4 EEL = 341256.8860 VDWAALS = 230644.3071 EELEC = -2880096.8490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 87837.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644299.4485 EKtot = 487910.6058 EPtot = -2132210.0544 BOND = 20531.1110 ANGLE = 54410.5374 DIHED = 76259.4579 1-4 NB = 25307.7697 1-4 EEL = 341121.8003 VDWAALS = 230150.8203 EELEC = -2879991.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 87838.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644298.2670 EKtot = 488220.7446 EPtot = -2132519.0116 BOND = 20438.9042 ANGLE = 54351.3492 DIHED = 76153.2920 1-4 NB = 25265.2726 1-4 EEL = 341295.0710 VDWAALS = 231178.3746 EELEC = -2881201.2753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 87839.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644296.7552 EKtot = 487573.7361 EPtot = -2131870.4913 BOND = 20602.4535 ANGLE = 54687.8562 DIHED = 75992.0026 1-4 NB = 25245.5604 1-4 EEL = 341165.8275 VDWAALS = 230917.7156 EELEC = -2880481.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 87840.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644296.6779 EKtot = 487350.6804 EPtot = -2131647.3584 BOND = 20492.5647 ANGLE = 54311.7251 DIHED = 76262.1659 1-4 NB = 25231.0560 1-4 EEL = 341143.3904 VDWAALS = 230513.3176 EELEC = -2879601.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 87841.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644296.2373 EKtot = 487939.9470 EPtot = -2132236.1843 BOND = 20593.4892 ANGLE = 54367.7932 DIHED = 76235.2002 1-4 NB = 25221.7780 1-4 EEL = 341253.9363 VDWAALS = 230905.3370 EELEC = -2880813.7182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 87842.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644303.0072 EKtot = 488547.5674 EPtot = -2132850.5746 BOND = 20401.4644 ANGLE = 54440.2086 DIHED = 76258.0573 1-4 NB = 25316.5392 1-4 EEL = 341199.2811 VDWAALS = 230387.1638 EELEC = -2880853.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 87843.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644297.1337 EKtot = 487341.2756 EPtot = -2131638.4093 BOND = 20292.4772 ANGLE = 54298.8946 DIHED = 76275.5624 1-4 NB = 25268.8707 1-4 EEL = 341166.4348 VDWAALS = 229337.5611 EELEC = -2878278.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 87844.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644301.0331 EKtot = 488601.4794 EPtot = -2132902.5125 BOND = 20400.0893 ANGLE = 54615.0761 DIHED = 76188.8610 1-4 NB = 25318.1265 1-4 EEL = 341270.5671 VDWAALS = 230582.6297 EELEC = -2881277.8623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 87845.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644293.5264 EKtot = 488172.1360 EPtot = -2132465.6624 BOND = 20395.5173 ANGLE = 54404.1770 DIHED = 76268.3031 1-4 NB = 25350.0381 1-4 EEL = 341465.1120 VDWAALS = 228902.6940 EELEC = -2879251.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 87846.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644301.0281 EKtot = 487912.3750 EPtot = -2132213.4031 BOND = 20450.7663 ANGLE = 54314.9394 DIHED = 76382.3023 1-4 NB = 25182.9088 1-4 EEL = 341240.1788 VDWAALS = 231555.7931 EELEC = -2881340.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 87847.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644299.4393 EKtot = 487840.0261 EPtot = -2132139.4654 BOND = 20361.1475 ANGLE = 54479.5361 DIHED = 76498.4608 1-4 NB = 25322.6091 1-4 EEL = 341233.3662 VDWAALS = 231372.1405 EELEC = -2881406.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 87848.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644297.9899 EKtot = 487918.7902 EPtot = -2132216.7802 BOND = 20500.4009 ANGLE = 54364.1648 DIHED = 76337.4733 1-4 NB = 25207.9775 1-4 EEL = 341330.3058 VDWAALS = 230189.3193 EELEC = -2880146.4218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 87849.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644304.4953 EKtot = 487573.7511 EPtot = -2131878.2464 BOND = 20485.3729 ANGLE = 54398.3684 DIHED = 76288.6512 1-4 NB = 25273.9297 1-4 EEL = 341072.8834 VDWAALS = 230997.0350 EELEC = -2880394.4871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 87850.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644301.8553 EKtot = 487567.9420 EPtot = -2131869.7973 BOND = 20435.3892 ANGLE = 54394.0496 DIHED = 76434.6636 1-4 NB = 25253.0256 1-4 EEL = 341183.7317 VDWAALS = 230613.2380 EELEC = -2880183.8949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 87851.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644298.8098 EKtot = 487335.4232 EPtot = -2131634.2330 BOND = 20312.5678 ANGLE = 54275.8965 DIHED = 76249.0770 1-4 NB = 25365.4491 1-4 EEL = 341124.5848 VDWAALS = 230574.2082 EELEC = -2879536.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 87852.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644297.7239 EKtot = 487841.5278 EPtot = -2132139.2517 BOND = 20574.7472 ANGLE = 54168.2258 DIHED = 76112.6353 1-4 NB = 25327.6175 1-4 EEL = 341369.9628 VDWAALS = 230147.0894 EELEC = -2879839.5296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 87853.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644298.0003 EKtot = 488283.0898 EPtot = -2132581.0900 BOND = 20548.7256 ANGLE = 54146.9588 DIHED = 76280.0736 1-4 NB = 25194.0690 1-4 EEL = 341310.2319 VDWAALS = 230703.7271 EELEC = -2880764.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 87854.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644297.7696 EKtot = 488075.3782 EPtot = -2132373.1478 BOND = 20410.7218 ANGLE = 54277.7715 DIHED = 76297.1144 1-4 NB = 25250.6226 1-4 EEL = 341067.1305 VDWAALS = 230007.3741 EELEC = -2879683.8826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 87855.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644304.3008 EKtot = 488344.1986 EPtot = -2132648.4994 BOND = 20311.5487 ANGLE = 53979.2983 DIHED = 76330.8549 1-4 NB = 25258.0845 1-4 EEL = 341429.3524 VDWAALS = 229601.9254 EELEC = -2879559.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 87856.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644296.8711 EKtot = 487524.3715 EPtot = -2131821.2425 BOND = 20426.0955 ANGLE = 54150.6664 DIHED = 76367.9741 1-4 NB = 25300.3419 1-4 EEL = 341157.8482 VDWAALS = 229639.6615 EELEC = -2878863.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 87857.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644296.9199 EKtot = 487593.5981 EPtot = -2131890.5180 BOND = 20336.4597 ANGLE = 54366.3132 DIHED = 76051.0316 1-4 NB = 25212.5596 1-4 EEL = 341315.5375 VDWAALS = 229578.6481 EELEC = -2878751.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 87858.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644295.8950 EKtot = 487538.5095 EPtot = -2131834.4044 BOND = 20586.5023 ANGLE = 54312.0420 DIHED = 76314.9774 1-4 NB = 25137.4637 1-4 EEL = 340882.7512 VDWAALS = 229543.1041 EELEC = -2878611.2450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 87859.000 TEMP(K) = 319.75 PRESS = 0.0 Etot = -1644300.0407 EKtot = 489124.4020 EPtot = -2133424.4427 BOND = 20439.4253 ANGLE = 53957.1008 DIHED = 76213.7519 1-4 NB = 25192.6322 1-4 EEL = 341223.0023 VDWAALS = 231189.0075 EELEC = -2881639.3627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 87860.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644298.9529 EKtot = 487438.6737 EPtot = -2131737.6266 BOND = 20455.6022 ANGLE = 54275.1509 DIHED = 76040.1799 1-4 NB = 25275.4079 1-4 EEL = 341099.8322 VDWAALS = 230687.1267 EELEC = -2879570.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 87861.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644295.8972 EKtot = 488480.6512 EPtot = -2132776.5484 BOND = 20513.5492 ANGLE = 54218.1075 DIHED = 76023.0777 1-4 NB = 25254.9964 1-4 EEL = 341242.4986 VDWAALS = 231316.4148 EELEC = -2881345.1927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 87862.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644295.7017 EKtot = 487818.0559 EPtot = -2132113.7576 BOND = 20290.1004 ANGLE = 54527.0781 DIHED = 76219.6141 1-4 NB = 25208.1688 1-4 EEL = 341108.8620 VDWAALS = 231936.5152 EELEC = -2881404.0963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 87863.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644294.6978 EKtot = 486743.7305 EPtot = -2131038.4282 BOND = 20541.0704 ANGLE = 54146.6250 DIHED = 76445.4809 1-4 NB = 25432.2262 1-4 EEL = 341504.6690 VDWAALS = 230685.3209 EELEC = -2879793.8206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 87864.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644295.2305 EKtot = 488072.9137 EPtot = -2132368.1443 BOND = 20430.7391 ANGLE = 54316.3451 DIHED = 76239.9966 1-4 NB = 25179.7278 1-4 EEL = 340994.3188 VDWAALS = 229107.2469 EELEC = -2878636.5186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 87865.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644301.8572 EKtot = 488482.0929 EPtot = -2132783.9501 BOND = 20577.1210 ANGLE = 54272.9623 DIHED = 76336.4490 1-4 NB = 25210.2855 1-4 EEL = 341105.6085 VDWAALS = 231100.6247 EELEC = -2881387.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 87866.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644294.8305 EKtot = 488008.7390 EPtot = -2132303.5695 BOND = 20583.8983 ANGLE = 54238.8252 DIHED = 76247.3990 1-4 NB = 25185.9027 1-4 EEL = 341129.6824 VDWAALS = 230273.1299 EELEC = -2879962.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 87867.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644302.3772 EKtot = 488050.6902 EPtot = -2132353.0674 BOND = 20461.3915 ANGLE = 54097.2134 DIHED = 76146.9185 1-4 NB = 25354.9616 1-4 EEL = 341449.5215 VDWAALS = 231190.8420 EELEC = -2881053.9159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 87868.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644298.8200 EKtot = 488199.8302 EPtot = -2132498.6502 BOND = 20467.8520 ANGLE = 54602.6688 DIHED = 76218.5920 1-4 NB = 25199.0368 1-4 EEL = 340790.1439 VDWAALS = 231810.3107 EELEC = -2881587.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 87869.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644299.2062 EKtot = 487789.9773 EPtot = -2132089.1835 BOND = 20521.1598 ANGLE = 54285.6682 DIHED = 76266.7714 1-4 NB = 25233.3378 1-4 EEL = 341074.5460 VDWAALS = 230453.7806 EELEC = -2879924.4473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 87870.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644300.1011 EKtot = 487930.9220 EPtot = -2132231.0231 BOND = 20470.8597 ANGLE = 54427.4668 DIHED = 76184.9473 1-4 NB = 25285.2750 1-4 EEL = 340990.5445 VDWAALS = 230540.1043 EELEC = -2880130.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 87871.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644296.4117 EKtot = 487525.0142 EPtot = -2131821.4259 BOND = 20627.4270 ANGLE = 54455.8799 DIHED = 76343.4054 1-4 NB = 25285.8908 1-4 EEL = 341322.3479 VDWAALS = 230182.3258 EELEC = -2880038.7026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 87872.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644301.0248 EKtot = 487567.4812 EPtot = -2131868.5060 BOND = 20545.2531 ANGLE = 54504.6285 DIHED = 76348.5223 1-4 NB = 25195.1740 1-4 EEL = 340813.1906 VDWAALS = 230081.7133 EELEC = -2879356.9878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 87873.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644297.8547 EKtot = 487930.1919 EPtot = -2132228.0466 BOND = 20517.2601 ANGLE = 54430.2309 DIHED = 76148.7928 1-4 NB = 25334.8464 1-4 EEL = 341290.3569 VDWAALS = 230459.5711 EELEC = -2880409.1049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 87874.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644300.5727 EKtot = 488433.9352 EPtot = -2132734.5079 BOND = 20608.9867 ANGLE = 54529.4035 DIHED = 76183.0031 1-4 NB = 25186.6524 1-4 EEL = 341196.8980 VDWAALS = 230695.5881 EELEC = -2881135.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 87875.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644295.6477 EKtot = 487804.1165 EPtot = -2132099.7642 BOND = 20414.7958 ANGLE = 54587.4674 DIHED = 76191.5318 1-4 NB = 25343.8232 1-4 EEL = 341240.0525 VDWAALS = 230763.4285 EELEC = -2880640.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 87876.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644298.0864 EKtot = 486826.7675 EPtot = -2131124.8539 BOND = 20572.6235 ANGLE = 54206.2819 DIHED = 76250.3918 1-4 NB = 25297.8933 1-4 EEL = 341063.1105 VDWAALS = 230649.6569 EELEC = -2879164.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 87877.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644295.2681 EKtot = 487960.1803 EPtot = -2132255.4484 BOND = 20583.3846 ANGLE = 54410.8684 DIHED = 76277.8495 1-4 NB = 25261.6909 1-4 EEL = 341329.1040 VDWAALS = 230686.3042 EELEC = -2880804.6499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 87878.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644292.4840 EKtot = 488176.1449 EPtot = -2132468.6290 BOND = 20286.2770 ANGLE = 54640.0568 DIHED = 76359.8303 1-4 NB = 25315.1901 1-4 EEL = 341078.2397 VDWAALS = 231158.8520 EELEC = -2881307.0750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 87879.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644295.9251 EKtot = 487574.8184 EPtot = -2131870.7436 BOND = 20381.0472 ANGLE = 54050.8812 DIHED = 76459.3012 1-4 NB = 25289.4557 1-4 EEL = 341190.5446 VDWAALS = 232457.5689 EELEC = -2881699.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 87880.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644293.5369 EKtot = 487724.5442 EPtot = -2132018.0811 BOND = 20289.8652 ANGLE = 54422.5469 DIHED = 76190.7694 1-4 NB = 25235.2458 1-4 EEL = 341121.7274 VDWAALS = 230258.3587 EELEC = -2879536.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 87881.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644295.9279 EKtot = 487668.8734 EPtot = -2131964.8013 BOND = 20327.4715 ANGLE = 54116.5628 DIHED = 76240.7806 1-4 NB = 25323.3026 1-4 EEL = 341325.7318 VDWAALS = 230568.6447 EELEC = -2879867.2954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 87882.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644300.1684 EKtot = 488572.7457 EPtot = -2132872.9141 BOND = 20419.2967 ANGLE = 54149.1805 DIHED = 76262.9367 1-4 NB = 25254.5727 1-4 EEL = 341068.6135 VDWAALS = 230823.2783 EELEC = -2880850.7925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 87883.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644300.9860 EKtot = 487371.8511 EPtot = -2131672.8370 BOND = 20550.8968 ANGLE = 54348.8430 DIHED = 76162.7787 1-4 NB = 25373.0169 1-4 EEL = 341195.4489 VDWAALS = 231798.6889 EELEC = -2881102.5102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 87884.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644300.0110 EKtot = 488267.4688 EPtot = -2132567.4798 BOND = 20364.8949 ANGLE = 54302.8610 DIHED = 76289.7220 1-4 NB = 25205.7458 1-4 EEL = 341221.3395 VDWAALS = 231528.8962 EELEC = -2881480.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 87885.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644297.1442 EKtot = 488167.2725 EPtot = -2132464.4167 BOND = 20364.1089 ANGLE = 54320.2594 DIHED = 76241.6757 1-4 NB = 25314.9524 1-4 EEL = 341176.6395 VDWAALS = 231815.3153 EELEC = -2881697.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 87886.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644297.9430 EKtot = 488455.2848 EPtot = -2132753.2278 BOND = 20330.4327 ANGLE = 54254.9299 DIHED = 76089.5090 1-4 NB = 25309.8138 1-4 EEL = 341202.1024 VDWAALS = 230913.9347 EELEC = -2880853.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 87887.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644300.0973 EKtot = 487259.7913 EPtot = -2131559.8886 BOND = 20298.2878 ANGLE = 54077.8256 DIHED = 76118.6347 1-4 NB = 25264.4498 1-4 EEL = 341269.4673 VDWAALS = 228996.2738 EELEC = -2877584.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 87888.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644294.3342 EKtot = 487671.9805 EPtot = -2131966.3147 BOND = 20592.3626 ANGLE = 54228.1518 DIHED = 76001.5124 1-4 NB = 25135.6365 1-4 EEL = 340933.9473 VDWAALS = 231006.0567 EELEC = -2879863.9820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 87889.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644293.7229 EKtot = 488262.8075 EPtot = -2132556.5304 BOND = 20578.0706 ANGLE = 54112.2633 DIHED = 76003.6177 1-4 NB = 25291.6702 1-4 EEL = 341347.5808 VDWAALS = 230757.1581 EELEC = -2880646.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 87890.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644297.4233 EKtot = 488632.6996 EPtot = -2132930.1228 BOND = 20499.7932 ANGLE = 54264.8307 DIHED = 76065.3873 1-4 NB = 25221.5874 1-4 EEL = 341152.2494 VDWAALS = 231583.2595 EELEC = -2881717.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 87891.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644301.0155 EKtot = 487782.8502 EPtot = -2132083.8656 BOND = 20508.3454 ANGLE = 53943.2028 DIHED = 76171.4112 1-4 NB = 25246.2879 1-4 EEL = 341289.6778 VDWAALS = 229284.4824 EELEC = -2878527.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 87892.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644300.7935 EKtot = 487949.2538 EPtot = -2132250.0473 BOND = 20556.1704 ANGLE = 54163.9408 DIHED = 76156.7069 1-4 NB = 25207.8712 1-4 EEL = 341084.8552 VDWAALS = 230365.6758 EELEC = -2879785.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 87893.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644299.8991 EKtot = 488141.1740 EPtot = -2132441.0732 BOND = 20394.6893 ANGLE = 54225.9782 DIHED = 76151.0559 1-4 NB = 25274.2972 1-4 EEL = 341397.5118 VDWAALS = 230657.5677 EELEC = -2880542.1732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 87894.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644303.7942 EKtot = 487453.5685 EPtot = -2131757.3627 BOND = 20435.1743 ANGLE = 54273.6874 DIHED = 76199.3257 1-4 NB = 25281.8232 1-4 EEL = 341090.8924 VDWAALS = 230899.7232 EELEC = -2879937.9888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 87895.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644294.1954 EKtot = 488118.7733 EPtot = -2132412.9686 BOND = 20532.7996 ANGLE = 54452.9416 DIHED = 76226.5604 1-4 NB = 25147.5727 1-4 EEL = 341156.4725 VDWAALS = 231043.2318 EELEC = -2880972.5473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 87896.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644303.7786 EKtot = 487854.8971 EPtot = -2132158.6757 BOND = 20432.1457 ANGLE = 54214.9407 DIHED = 76208.7564 1-4 NB = 25327.8784 1-4 EEL = 341203.5018 VDWAALS = 230502.5458 EELEC = -2880048.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 87897.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644295.6365 EKtot = 487637.7838 EPtot = -2131933.4202 BOND = 20362.9088 ANGLE = 54439.4810 DIHED = 76144.8163 1-4 NB = 25294.8535 1-4 EEL = 341072.1933 VDWAALS = 231678.8533 EELEC = -2880926.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 87898.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644297.8137 EKtot = 488033.3149 EPtot = -2132331.1286 BOND = 20586.6097 ANGLE = 54150.2879 DIHED = 76183.8701 1-4 NB = 25212.5370 1-4 EEL = 341155.4459 VDWAALS = 229813.0132 EELEC = -2879432.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 87899.000 TEMP(K) = 319.80 PRESS = 0.0 Etot = -1644299.2007 EKtot = 489209.6252 EPtot = -2133508.8259 BOND = 20494.4939 ANGLE = 54278.5740 DIHED = 76244.6179 1-4 NB = 25093.0781 1-4 EEL = 341107.3797 VDWAALS = 230679.9648 EELEC = -2881406.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 87900.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644297.3248 EKtot = 487558.2186 EPtot = -2131855.5434 BOND = 20654.5914 ANGLE = 54374.7635 DIHED = 76119.6839 1-4 NB = 25342.4358 1-4 EEL = 341267.4675 VDWAALS = 230829.6580 EELEC = -2880444.1435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 87900.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644301.3096 EKtot = 487866.3639 EPtot = -2132167.6734 BOND = 20467.9606 ANGLE = 54325.9786 DIHED = 76218.7128 1-4 NB = 25247.8815 1-4 EEL = 341309.8080 VDWAALS = 230704.6785 EELEC = -2880442.6935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 87900.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.3563 EKtot = 442.2072 EPtot = 443.3096 BOND = 120.7548 ANGLE = 173.2871 DIHED = 101.6213 1-4 NB = 68.0128 1-4 EEL = 176.2769 VDWAALS = 722.6856 EELEC = 912.7485 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.6785 Ewald error estimate: 0.2023E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10734.33 23.95 | Nonbond 31980.31 71.35 | Bond 12.19 0.03 | Angle 94.29 0.21 | Dihedral 389.79 0.87 | Shake 829.45 1.85 | RunMD 780.61 1.74 | Other 0.61 0.00 | ------------------------------ | Total 44821.58 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4152.24 9.26 | Build List 1408.22 3.14 | --------------------------------- | Total 5560.47 12.41 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16434.48 36.67 | Exclude Masked 473.78 1.06 | Other 1463.40 3.26 | --------------------------------- | Total 18371.67 40.99 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 498.10 1.11 | Grid Charges 548.07 1.22 | Scalar Sum 1981.60 4.42 | Gradient Sum 947.49 2.11 | FFT 3849.26 8.59 | --------------------------------- | Total 7824.52 17.46 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.49 0.47 | Image Reassign 14.03 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 223.29 0.50 | Master Setup CPU time: 5.84 seconds | Master NonSetup CPU time: 46876.55 seconds | Master Total CPU time: 46882.39 seconds 13.02 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 46961 seconds | Master Total wall time: 46968 seconds 13.05 hours