------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 06/03/2008 at 10:28:47 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 128_1XCK_hepta_MGATP_prod16.out | INPCRD: 128_1XCK_hepta_MGATP_prod15.rst | PARM: 1XCK_hept_MGATP_sol.prmtop | RESTRT: 128_1XCK_hepta_MGATP_prod16.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 128_1XCK_hepta_MGATP_prod16.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, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 10000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_EFS | DIRFRC_NOVEC | MPI | SLOW_NONBLOCKING_MPI | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | Largest sphere to fit in unit cell has radius = 64.710 | New format PARM file being parsed. | Version = 1.000 Date = 05/19/08 Time = 13:14:30 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 307984 NTYPES = 20 NBONH = 280768 MBONA = 27419 NTHETH = 63805 MTHETA = 37079 NPHIH = 119161 MPHIA = 86989 NHPARM = 0 NPARM = 0 NNB = 641062 NRES = 87959 NBONA = 27419 NTHETA = 37079 NPHIA = 86989 NUMBND = 54 NUMANG = 108 NPTRA = 66 NATYP = 38 NPHB = 1 IFBOX = 2 NMXRS = 43 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 23 23 23 | Direct force subcell size = 6.8916 6.8916 6.8916 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 = 10000 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 = 1000000, 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 = 158.507 Box Y = 158.507 Box Z = 158.507 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 160 NFFT2 = 160 NFFT3 = 160 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 = 17300.000 ps Number of triangulated 3-point waters found: 84277 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 9703586 | Integers 11357150 | Nonbonded Pairs Initial Allocation: 940312 | 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 = 0.9007E-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) = 17301.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703166.3609 EKtot = 193446.7916 EPtot = -896613.1525 BOND = 9895.9516 ANGLE = 26415.6097 DIHED = 37949.0255 1-4 NB = 12675.0161 1-4 EEL = 163311.9689 VDWAALS = 88387.0269 EELEC = -1235247.7512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 17302.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703170.7850 EKtot = 193333.7407 EPtot = -896504.5257 BOND = 9826.5251 ANGLE = 26166.0649 DIHED = 38069.4173 1-4 NB = 12623.7719 1-4 EEL = 163440.5020 VDWAALS = 88593.3304 EELEC = -1235224.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 17303.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703168.3721 EKtot = 193622.2834 EPtot = -896790.6555 BOND = 9870.9396 ANGLE = 26484.5971 DIHED = 38033.7065 1-4 NB = 12631.8957 1-4 EEL = 163405.9098 VDWAALS = 88054.2114 EELEC = -1235271.9157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 17304.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -703166.2466 EKtot = 192865.7433 EPtot = -896031.9898 BOND = 9843.4078 ANGLE = 26448.9836 DIHED = 38060.1843 1-4 NB = 12672.2820 1-4 EEL = 163373.5099 VDWAALS = 88140.5719 EELEC = -1234570.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 17305.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703166.5970 EKtot = 193350.0105 EPtot = -896516.6075 BOND = 9908.8949 ANGLE = 26051.3393 DIHED = 37994.7429 1-4 NB = 12639.9695 1-4 EEL = 163467.0830 VDWAALS = 88188.7542 EELEC = -1234767.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 17306.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703169.3970 EKtot = 193741.7452 EPtot = -896911.1423 BOND = 9865.3513 ANGLE = 26338.7294 DIHED = 38028.6237 1-4 NB = 12579.7009 1-4 EEL = 163249.1380 VDWAALS = 88216.7668 EELEC = -1235189.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 17307.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703171.3000 EKtot = 193756.0842 EPtot = -896927.3842 BOND = 9929.6878 ANGLE = 25989.0166 DIHED = 38036.2196 1-4 NB = 12722.4728 1-4 EEL = 163555.6627 VDWAALS = 88185.4884 EELEC = -1235345.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 17308.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703167.9420 EKtot = 193688.6227 EPtot = -896856.5648 BOND = 10006.1424 ANGLE = 26153.3044 DIHED = 38070.5763 1-4 NB = 12640.7931 1-4 EEL = 163438.4316 VDWAALS = 88097.6071 EELEC = -1235263.4196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 17309.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703164.2834 EKtot = 193863.6240 EPtot = -897027.9075 BOND = 9946.0855 ANGLE = 26401.4735 DIHED = 38093.0088 1-4 NB = 12555.6185 1-4 EEL = 163193.6804 VDWAALS = 88612.0447 EELEC = -1235829.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 17310.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703168.8105 EKtot = 194052.3884 EPtot = -897221.1989 BOND = 9920.6065 ANGLE = 26217.9813 DIHED = 38232.6329 1-4 NB = 12617.5338 1-4 EEL = 163265.8903 VDWAALS = 88600.7093 EELEC = -1236076.5530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 17311.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703167.2655 EKtot = 193599.2841 EPtot = -896766.5496 BOND = 9901.5275 ANGLE = 26297.8881 DIHED = 38049.8865 1-4 NB = 12737.8733 1-4 EEL = 163338.9685 VDWAALS = 88306.1668 EELEC = -1235398.8603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 17312.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703169.7675 EKtot = 193712.8167 EPtot = -896882.5842 BOND = 9996.9404 ANGLE = 26065.3711 DIHED = 38133.2501 1-4 NB = 12568.1744 1-4 EEL = 163123.2745 VDWAALS = 88818.5775 EELEC = -1235588.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 17313.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703169.0457 EKtot = 193765.9597 EPtot = -896935.0054 BOND = 9886.1626 ANGLE = 26049.9889 DIHED = 38071.4695 1-4 NB = 12673.5792 1-4 EEL = 163372.1664 VDWAALS = 88296.3171 EELEC = -1235284.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 17314.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703168.9847 EKtot = 193919.0674 EPtot = -897088.0521 BOND = 9840.5817 ANGLE = 26297.7011 DIHED = 38085.6797 1-4 NB = 12688.8266 1-4 EEL = 163241.7016 VDWAALS = 89155.9920 EELEC = -1236398.5349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 17315.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703168.1703 EKtot = 193547.6895 EPtot = -896715.8597 BOND = 9866.4333 ANGLE = 26462.8492 DIHED = 38046.3206 1-4 NB = 12566.7785 1-4 EEL = 163112.4789 VDWAALS = 88673.2223 EELEC = -1235443.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 17316.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703167.5780 EKtot = 193590.5451 EPtot = -896758.1231 BOND = 9790.4329 ANGLE = 26309.1478 DIHED = 37986.9391 1-4 NB = 12727.9296 1-4 EEL = 163320.8770 VDWAALS = 87665.0033 EELEC = -1234558.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 17317.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703171.3955 EKtot = 193745.2287 EPtot = -896916.6242 BOND = 9963.5495 ANGLE = 26063.5252 DIHED = 37993.2643 1-4 NB = 12546.4299 1-4 EEL = 163166.7530 VDWAALS = 87659.2856 EELEC = -1234309.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 17318.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -703169.6472 EKtot = 193258.3535 EPtot = -896428.0007 BOND = 9993.6320 ANGLE = 26202.4647 DIHED = 38026.7918 1-4 NB = 12569.7022 1-4 EEL = 163160.8283 VDWAALS = 87835.4210 EELEC = -1234216.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 17319.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703166.8566 EKtot = 193466.9139 EPtot = -896633.7705 BOND = 9882.3390 ANGLE = 26100.5663 DIHED = 38082.6862 1-4 NB = 12699.7343 1-4 EEL = 163490.6819 VDWAALS = 87524.8244 EELEC = -1234414.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 17320.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703169.1901 EKtot = 193402.1649 EPtot = -896571.3550 BOND = 10104.7568 ANGLE = 26141.8810 DIHED = 38226.6382 1-4 NB = 12551.5220 1-4 EEL = 163345.2137 VDWAALS = 88243.6157 EELEC = -1235184.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 17321.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -703168.9138 EKtot = 193220.5266 EPtot = -896389.4404 BOND = 9880.8447 ANGLE = 26247.1475 DIHED = 38065.1695 1-4 NB = 12594.9400 1-4 EEL = 162989.1270 VDWAALS = 87287.5834 EELEC = -1233454.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 17322.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703165.3834 EKtot = 193451.0587 EPtot = -896616.4420 BOND = 10021.1066 ANGLE = 26333.4231 DIHED = 38005.1873 1-4 NB = 12631.6221 1-4 EEL = 163169.1884 VDWAALS = 87820.1123 EELEC = -1234597.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 17323.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703164.8130 EKtot = 193464.1756 EPtot = -896628.9886 BOND = 9968.3129 ANGLE = 26346.7191 DIHED = 38074.3307 1-4 NB = 12607.9782 1-4 EEL = 163289.0340 VDWAALS = 87372.5060 EELEC = -1234287.8696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 17324.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703171.5408 EKtot = 193788.6554 EPtot = -896960.1963 BOND = 9937.9419 ANGLE = 26302.9431 DIHED = 37936.9015 1-4 NB = 12589.6260 1-4 EEL = 163463.0194 VDWAALS = 87208.3771 EELEC = -1234399.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 17325.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703168.1272 EKtot = 193626.9882 EPtot = -896795.1153 BOND = 9927.1481 ANGLE = 26428.9578 DIHED = 37939.5468 1-4 NB = 12636.4654 1-4 EEL = 163305.0880 VDWAALS = 88245.7243 EELEC = -1235278.0458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 17326.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703167.0820 EKtot = 193800.6427 EPtot = -896967.7248 BOND = 9962.5022 ANGLE = 26390.4365 DIHED = 37957.8788 1-4 NB = 12705.1418 1-4 EEL = 163342.9627 VDWAALS = 88066.6564 EELEC = -1235393.3032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 17327.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703172.6066 EKtot = 193556.7691 EPtot = -896729.3758 BOND = 9982.7890 ANGLE = 26181.7822 DIHED = 38050.2801 1-4 NB = 12656.1687 1-4 EEL = 163460.6030 VDWAALS = 88283.0576 EELEC = -1235344.0564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 17328.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703168.8788 EKtot = 193313.9623 EPtot = -896482.8411 BOND = 10016.3753 ANGLE = 26188.8010 DIHED = 37998.0668 1-4 NB = 12662.5963 1-4 EEL = 163479.0563 VDWAALS = 87663.1010 EELEC = -1234490.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 17329.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703168.5560 EKtot = 193656.5761 EPtot = -896825.1320 BOND = 9904.4223 ANGLE = 26371.4845 DIHED = 38060.9593 1-4 NB = 12679.6937 1-4 EEL = 163349.7464 VDWAALS = 88286.0798 EELEC = -1235477.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 17330.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703166.8893 EKtot = 193568.6443 EPtot = -896735.5335 BOND = 9908.2281 ANGLE = 26353.3560 DIHED = 38017.2501 1-4 NB = 12542.7212 1-4 EEL = 163436.1367 VDWAALS = 88327.8609 EELEC = -1235321.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 17331.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703166.5883 EKtot = 193234.7749 EPtot = -896401.3632 BOND = 9982.5065 ANGLE = 26095.8427 DIHED = 37977.1524 1-4 NB = 12622.1834 1-4 EEL = 163585.3310 VDWAALS = 88108.0719 EELEC = -1234772.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 17332.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -703170.0969 EKtot = 193255.7725 EPtot = -896425.8693 BOND = 9897.6080 ANGLE = 26162.4663 DIHED = 37996.6713 1-4 NB = 12580.4530 1-4 EEL = 163257.3300 VDWAALS = 88020.2756 EELEC = -1234340.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 17333.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703170.0435 EKtot = 193795.0786 EPtot = -896965.1221 BOND = 9930.8857 ANGLE = 26308.3274 DIHED = 38005.9204 1-4 NB = 12786.3596 1-4 EEL = 163269.4911 VDWAALS = 88158.8166 EELEC = -1235424.9230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 17334.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703168.7829 EKtot = 193729.0560 EPtot = -896897.8390 BOND = 9858.0588 ANGLE = 26376.8450 DIHED = 37970.6335 1-4 NB = 12563.9309 1-4 EEL = 163140.1758 VDWAALS = 87993.3895 EELEC = -1234800.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 17335.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703170.9548 EKtot = 193491.0760 EPtot = -896662.0308 BOND = 9922.8385 ANGLE = 26293.4936 DIHED = 37996.2624 1-4 NB = 12576.2264 1-4 EEL = 163197.8144 VDWAALS = 88311.7950 EELEC = -1234960.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 17336.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703168.5105 EKtot = 193397.9421 EPtot = -896566.4526 BOND = 9928.0742 ANGLE = 26294.5044 DIHED = 37995.2528 1-4 NB = 12600.2525 1-4 EEL = 163091.1861 VDWAALS = 89209.8585 EELEC = -1235685.5811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 17337.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703166.4125 EKtot = 193674.5671 EPtot = -896840.9796 BOND = 9890.3066 ANGLE = 26368.4503 DIHED = 38027.6250 1-4 NB = 12611.5150 1-4 EEL = 163237.2469 VDWAALS = 87739.8626 EELEC = -1234715.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 17338.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703173.6117 EKtot = 193781.2448 EPtot = -896954.8566 BOND = 9774.8893 ANGLE = 26185.2833 DIHED = 38024.1726 1-4 NB = 12656.8161 1-4 EEL = 163498.9185 VDWAALS = 87375.2234 EELEC = -1234470.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 17339.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703165.7205 EKtot = 193565.8370 EPtot = -896731.5575 BOND = 9865.6109 ANGLE = 26277.3063 DIHED = 38080.3414 1-4 NB = 12556.2542 1-4 EEL = 163175.7442 VDWAALS = 88199.9012 EELEC = -1234886.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 17340.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703169.9352 EKtot = 193982.7029 EPtot = -897152.6381 BOND = 9904.9631 ANGLE = 26035.9029 DIHED = 38090.4706 1-4 NB = 12568.8644 1-4 EEL = 163224.5504 VDWAALS = 88607.5634 EELEC = -1235584.9529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 17341.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703164.7464 EKtot = 193371.9960 EPtot = -896536.7423 BOND = 9952.5341 ANGLE = 26020.1463 DIHED = 38049.5011 1-4 NB = 12635.7689 1-4 EEL = 163235.8998 VDWAALS = 88676.5845 EELEC = -1235107.1771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 17342.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -703163.2521 EKtot = 193135.4682 EPtot = -896298.7203 BOND = 9996.7744 ANGLE = 26207.7459 DIHED = 38065.0199 1-4 NB = 12640.6664 1-4 EEL = 163302.1603 VDWAALS = 88062.5653 EELEC = -1234573.6527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 17343.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703163.0701 EKtot = 193406.6115 EPtot = -896569.6816 BOND = 9871.9234 ANGLE = 26299.0891 DIHED = 38220.8396 1-4 NB = 12581.9089 1-4 EEL = 163244.0337 VDWAALS = 88007.4184 EELEC = -1234794.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 17344.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703167.9328 EKtot = 193492.4036 EPtot = -896660.3364 BOND = 9897.6239 ANGLE = 26165.5239 DIHED = 38056.9999 1-4 NB = 12624.1070 1-4 EEL = 163161.1469 VDWAALS = 87247.0003 EELEC = -1233812.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 17345.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703171.1217 EKtot = 193571.4207 EPtot = -896742.5424 BOND = 9899.5846 ANGLE = 26295.2359 DIHED = 37966.1313 1-4 NB = 12602.2494 1-4 EEL = 163356.2408 VDWAALS = 88055.7253 EELEC = -1234917.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 17346.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703168.3490 EKtot = 193809.2391 EPtot = -896977.5881 BOND = 9886.8404 ANGLE = 26211.7555 DIHED = 38144.8607 1-4 NB = 12594.2393 1-4 EEL = 163242.2909 VDWAALS = 88071.4552 EELEC = -1235129.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 17347.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703167.6107 EKtot = 193610.0223 EPtot = -896777.6330 BOND = 9934.6661 ANGLE = 25988.0985 DIHED = 38133.8342 1-4 NB = 12638.1054 1-4 EEL = 163417.0324 VDWAALS = 87399.6954 EELEC = -1234289.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 17348.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703168.0015 EKtot = 193723.8083 EPtot = -896891.8098 BOND = 9856.4428 ANGLE = 26140.2758 DIHED = 37999.1856 1-4 NB = 12612.6038 1-4 EEL = 163182.6537 VDWAALS = 87774.8150 EELEC = -1234457.7866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 17349.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703168.2191 EKtot = 193312.3585 EPtot = -896480.5776 BOND = 9760.3016 ANGLE = 26087.4797 DIHED = 37985.1002 1-4 NB = 12624.7091 1-4 EEL = 163436.2615 VDWAALS = 88648.9222 EELEC = -1235023.3519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 17350.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703169.1279 EKtot = 193912.2600 EPtot = -897081.3878 BOND = 9754.3547 ANGLE = 26028.6888 DIHED = 37958.9977 1-4 NB = 12665.8819 1-4 EEL = 163265.3605 VDWAALS = 88329.8620 EELEC = -1235084.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 17351.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703169.5935 EKtot = 193458.0935 EPtot = -896627.6870 BOND = 9833.4945 ANGLE = 26006.0425 DIHED = 38004.5099 1-4 NB = 12692.6249 1-4 EEL = 163329.1428 VDWAALS = 88040.3885 EELEC = -1234533.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 17352.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -703169.4083 EKtot = 194007.6742 EPtot = -897177.0825 BOND = 9921.7083 ANGLE = 26168.7182 DIHED = 38089.6873 1-4 NB = 12624.4225 1-4 EEL = 163298.1572 VDWAALS = 88531.3924 EELEC = -1235811.1684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 17353.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703166.5933 EKtot = 193634.0238 EPtot = -896800.6172 BOND = 9925.7825 ANGLE = 26329.6396 DIHED = 38042.6788 1-4 NB = 12710.1006 1-4 EEL = 163246.2279 VDWAALS = 87471.1053 EELEC = -1234526.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 17354.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703165.7505 EKtot = 193725.0647 EPtot = -896890.8152 BOND = 10015.2337 ANGLE = 26277.4806 DIHED = 38122.6952 1-4 NB = 12591.4458 1-4 EEL = 163334.1086 VDWAALS = 88322.4831 EELEC = -1235554.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 17355.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -703167.6101 EKtot = 193066.7921 EPtot = -896234.4022 BOND = 9908.4137 ANGLE = 26295.9290 DIHED = 38031.8410 1-4 NB = 12630.0867 1-4 EEL = 163343.9439 VDWAALS = 87608.2410 EELEC = -1234052.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 17356.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703167.1083 EKtot = 193449.7969 EPtot = -896616.9051 BOND = 10014.1737 ANGLE = 26214.8080 DIHED = 37939.3770 1-4 NB = 12668.2766 1-4 EEL = 163322.8309 VDWAALS = 88622.2019 EELEC = -1235398.5731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 17357.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703169.7131 EKtot = 193808.0110 EPtot = -896977.7241 BOND = 10037.2177 ANGLE = 26242.1360 DIHED = 37984.5881 1-4 NB = 12711.2134 1-4 EEL = 163562.3563 VDWAALS = 87920.4745 EELEC = -1235435.7101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 17358.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -703167.3073 EKtot = 193133.8645 EPtot = -896301.1718 BOND = 10093.8820 ANGLE = 26218.6488 DIHED = 37973.8202 1-4 NB = 12639.6502 1-4 EEL = 163631.4991 VDWAALS = 87917.6031 EELEC = -1234776.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 17359.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703169.1476 EKtot = 193707.6928 EPtot = -896876.8404 BOND = 9972.3828 ANGLE = 25971.9162 DIHED = 38143.1462 1-4 NB = 12721.8587 1-4 EEL = 163449.3320 VDWAALS = 87894.4665 EELEC = -1235029.9427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 17360.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703166.8677 EKtot = 193784.5290 EPtot = -896951.3968 BOND = 10004.9271 ANGLE = 26165.8517 DIHED = 37916.7816 1-4 NB = 12661.5059 1-4 EEL = 163455.5298 VDWAALS = 88326.8273 EELEC = -1235482.8200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 17361.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703166.9870 EKtot = 193701.0263 EPtot = -896868.0134 BOND = 9879.6279 ANGLE = 26219.1926 DIHED = 37984.1503 1-4 NB = 12634.1199 1-4 EEL = 163423.2839 VDWAALS = 88011.5461 EELEC = -1235019.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 17362.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703167.2769 EKtot = 193762.9940 EPtot = -896930.2709 BOND = 9917.0872 ANGLE = 26170.0954 DIHED = 38028.5279 1-4 NB = 12628.6058 1-4 EEL = 163476.8133 VDWAALS = 88899.2396 EELEC = -1236050.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 17363.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703167.2998 EKtot = 193531.3983 EPtot = -896698.6981 BOND = 9917.4522 ANGLE = 26359.4678 DIHED = 38040.7212 1-4 NB = 12708.9764 1-4 EEL = 163317.3597 VDWAALS = 88766.7388 EELEC = -1235809.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 17364.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703167.3308 EKtot = 193682.1178 EPtot = -896849.4486 BOND = 9918.5784 ANGLE = 26278.0803 DIHED = 37984.7390 1-4 NB = 12661.1498 1-4 EEL = 163234.3142 VDWAALS = 88124.9442 EELEC = -1235051.2546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 17365.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703169.8014 EKtot = 193544.7573 EPtot = -896714.5587 BOND = 9997.5929 ANGLE = 26201.5677 DIHED = 37982.2698 1-4 NB = 12537.9132 1-4 EEL = 163251.2461 VDWAALS = 88305.9218 EELEC = -1234991.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 17366.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703171.7336 EKtot = 193991.0112 EPtot = -897162.7447 BOND = 9926.5776 ANGLE = 26314.7066 DIHED = 37905.1249 1-4 NB = 12606.7420 1-4 EEL = 163489.1864 VDWAALS = 87113.4247 EELEC = -1234518.5068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 17367.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703167.9867 EKtot = 193782.1329 EPtot = -896950.1197 BOND = 10067.5061 ANGLE = 26276.0401 DIHED = 38057.1623 1-4 NB = 12645.3976 1-4 EEL = 163317.2116 VDWAALS = 88240.8723 EELEC = -1235554.3098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 17368.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703168.2422 EKtot = 193369.6514 EPtot = -896537.8936 BOND = 9991.2218 ANGLE = 26135.8338 DIHED = 37963.8342 1-4 NB = 12696.0941 1-4 EEL = 163476.2254 VDWAALS = 87425.2350 EELEC = -1234226.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 17369.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703168.9899 EKtot = 193635.0783 EPtot = -896804.0682 BOND = 10101.5493 ANGLE = 26307.5967 DIHED = 37956.4691 1-4 NB = 12677.4743 1-4 EEL = 163419.2121 VDWAALS = 87957.0804 EELEC = -1235223.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 17370.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703171.0151 EKtot = 193305.0763 EPtot = -896476.0914 BOND = 9913.1634 ANGLE = 26278.1713 DIHED = 38060.0847 1-4 NB = 12707.5631 1-4 EEL = 163504.3206 VDWAALS = 87979.3992 EELEC = -1234918.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 17371.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703169.4786 EKtot = 193866.3993 EPtot = -897035.8779 BOND = 9989.9665 ANGLE = 26178.2886 DIHED = 38011.4041 1-4 NB = 12586.1668 1-4 EEL = 163589.7130 VDWAALS = 88633.8060 EELEC = -1236025.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 17372.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703170.9775 EKtot = 193704.1882 EPtot = -896875.1657 BOND = 10021.6190 ANGLE = 26171.7608 DIHED = 38008.9532 1-4 NB = 12632.1284 1-4 EEL = 163277.6560 VDWAALS = 88944.5181 EELEC = -1235931.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 17373.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703172.0901 EKtot = 193388.2049 EPtot = -896560.2950 BOND = 9973.8021 ANGLE = 26135.4174 DIHED = 38064.0635 1-4 NB = 12608.8394 1-4 EEL = 163256.7697 VDWAALS = 87242.8892 EELEC = -1233842.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 17374.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703169.3764 EKtot = 193667.8530 EPtot = -896837.2295 BOND = 9916.4275 ANGLE = 26229.7030 DIHED = 38057.6304 1-4 NB = 12600.4495 1-4 EEL = 163069.6804 VDWAALS = 88420.4518 EELEC = -1235131.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 17375.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703167.6818 EKtot = 193468.7693 EPtot = -896636.4511 BOND = 9907.3357 ANGLE = 26228.0497 DIHED = 38138.8024 1-4 NB = 12611.4862 1-4 EEL = 163322.3462 VDWAALS = 88376.2811 EELEC = -1235220.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 17376.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703171.5492 EKtot = 193964.0464 EPtot = -897135.5956 BOND = 9996.4001 ANGLE = 26367.1226 DIHED = 38081.3916 1-4 NB = 12603.9149 1-4 EEL = 163436.2157 VDWAALS = 88235.4448 EELEC = -1235856.0851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 17377.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703165.5872 EKtot = 193319.5952 EPtot = -896485.1824 BOND = 9949.2906 ANGLE = 26340.4553 DIHED = 37974.7223 1-4 NB = 12643.4628 1-4 EEL = 163208.7798 VDWAALS = 88672.8697 EELEC = -1235274.7629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 17378.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703168.4333 EKtot = 193661.7534 EPtot = -896830.1867 BOND = 9789.1824 ANGLE = 26327.4509 DIHED = 38057.2473 1-4 NB = 12632.4811 1-4 EEL = 163373.7227 VDWAALS = 87333.9546 EELEC = -1234344.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 17379.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703166.6275 EKtot = 193844.4063 EPtot = -897011.0338 BOND = 9908.6794 ANGLE = 26306.3807 DIHED = 37980.7190 1-4 NB = 12618.3033 1-4 EEL = 163274.9187 VDWAALS = 88068.1842 EELEC = -1235168.2191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 17380.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703166.9994 EKtot = 193807.1410 EPtot = -896974.1404 BOND = 9787.9965 ANGLE = 25938.2166 DIHED = 37999.2952 1-4 NB = 12731.9922 1-4 EEL = 163219.7461 VDWAALS = 87833.2412 EELEC = -1234484.6282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 17381.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703165.8925 EKtot = 193856.4849 EPtot = -897022.3774 BOND = 10059.8169 ANGLE = 26238.3786 DIHED = 37950.6986 1-4 NB = 12501.1488 1-4 EEL = 163243.2838 VDWAALS = 87765.8391 EELEC = -1234781.5432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 17382.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703170.2596 EKtot = 193491.1285 EPtot = -896661.3881 BOND = 9945.4645 ANGLE = 26194.7768 DIHED = 38115.1980 1-4 NB = 12598.3694 1-4 EEL = 163216.6964 VDWAALS = 88916.4595 EELEC = -1235648.3527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 17383.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703168.7630 EKtot = 193878.8461 EPtot = -897047.6091 BOND = 9841.2603 ANGLE = 26259.5511 DIHED = 38025.7829 1-4 NB = 12555.7166 1-4 EEL = 163217.9490 VDWAALS = 86923.1100 EELEC = -1233870.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 17384.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703172.3670 EKtot = 193603.5480 EPtot = -896775.9150 BOND = 9897.6787 ANGLE = 26180.7207 DIHED = 38022.9386 1-4 NB = 12662.9553 1-4 EEL = 163365.4379 VDWAALS = 89031.4094 EELEC = -1235937.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 17385.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703169.6816 EKtot = 194053.6950 EPtot = -897223.3766 BOND = 9875.1138 ANGLE = 26256.0581 DIHED = 38099.9512 1-4 NB = 12626.5224 1-4 EEL = 163257.3455 VDWAALS = 87030.6943 EELEC = -1234369.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 17386.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -703172.1026 EKtot = 192888.9454 EPtot = -896061.0480 BOND = 9753.7185 ANGLE = 26304.8176 DIHED = 37984.9610 1-4 NB = 12666.9537 1-4 EEL = 163416.4107 VDWAALS = 87438.5822 EELEC = -1233626.4917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 17387.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -703166.0468 EKtot = 193112.4616 EPtot = -896278.5083 BOND = 10015.5456 ANGLE = 26253.9650 DIHED = 38175.9369 1-4 NB = 12623.9885 1-4 EEL = 163241.6915 VDWAALS = 88034.9654 EELEC = -1234624.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 17388.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703165.6803 EKtot = 193552.4476 EPtot = -896718.1279 BOND = 9921.4208 ANGLE = 26211.1634 DIHED = 37984.1676 1-4 NB = 12688.6760 1-4 EEL = 163266.9324 VDWAALS = 88428.4336 EELEC = -1235218.9217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 17389.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703167.5444 EKtot = 193638.5368 EPtot = -896806.0812 BOND = 9935.6335 ANGLE = 26154.4240 DIHED = 38031.4363 1-4 NB = 12750.8721 1-4 EEL = 163411.4264 VDWAALS = 87942.5674 EELEC = -1235032.4410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 17390.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703171.1439 EKtot = 193848.8039 EPtot = -897019.9478 BOND = 9942.6067 ANGLE = 26135.6295 DIHED = 38026.1227 1-4 NB = 12630.5134 1-4 EEL = 163239.3402 VDWAALS = 89245.7248 EELEC = -1236239.8852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 17391.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703169.9072 EKtot = 193547.6360 EPtot = -896717.5432 BOND = 9977.4502 ANGLE = 26168.0792 DIHED = 37944.3290 1-4 NB = 12653.7387 1-4 EEL = 163156.9787 VDWAALS = 87650.9014 EELEC = -1234269.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 17392.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703168.7922 EKtot = 193785.1822 EPtot = -896953.9744 BOND = 9861.6477 ANGLE = 26220.4652 DIHED = 38021.4784 1-4 NB = 12680.0420 1-4 EEL = 163302.3072 VDWAALS = 88157.6306 EELEC = -1235197.5455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 17393.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703172.7960 EKtot = 193755.1722 EPtot = -896927.9683 BOND = 10005.9016 ANGLE = 26014.3894 DIHED = 38018.9030 1-4 NB = 12650.2973 1-4 EEL = 163382.2440 VDWAALS = 87952.0854 EELEC = -1234951.7889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 17394.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703167.9248 EKtot = 193927.5861 EPtot = -897095.5109 BOND = 10044.0553 ANGLE = 26269.9190 DIHED = 38033.1757 1-4 NB = 12616.9738 1-4 EEL = 163364.6653 VDWAALS = 87509.9003 EELEC = -1234934.2002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 17395.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703168.2290 EKtot = 193543.1721 EPtot = -896711.4011 BOND = 10010.8892 ANGLE = 26251.4294 DIHED = 37888.3053 1-4 NB = 12566.9438 1-4 EEL = 163398.3843 VDWAALS = 87794.5567 EELEC = -1234621.9098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 17396.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703168.3482 EKtot = 193478.2413 EPtot = -896646.5895 BOND = 9853.5508 ANGLE = 26254.7248 DIHED = 38113.7358 1-4 NB = 12601.4057 1-4 EEL = 163315.2692 VDWAALS = 87766.6618 EELEC = -1234551.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 17397.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703171.8552 EKtot = 193398.4447 EPtot = -896570.2999 BOND = 9900.7231 ANGLE = 26162.3432 DIHED = 38005.8492 1-4 NB = 12561.0949 1-4 EEL = 163205.9655 VDWAALS = 87356.8997 EELEC = -1233763.1755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 17398.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -703166.8283 EKtot = 193183.1493 EPtot = -896349.9776 BOND = 9869.0526 ANGLE = 26413.8731 DIHED = 38103.6908 1-4 NB = 12665.5140 1-4 EEL = 163183.9180 VDWAALS = 88783.0817 EELEC = -1235369.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 17399.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703170.1131 EKtot = 193573.1169 EPtot = -896743.2300 BOND = 9852.7783 ANGLE = 26386.9910 DIHED = 37971.3226 1-4 NB = 12636.6731 1-4 EEL = 163145.4079 VDWAALS = 88069.1579 EELEC = -1234805.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 17400.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703169.6278 EKtot = 193996.4005 EPtot = -897166.0283 BOND = 9885.9240 ANGLE = 26184.4196 DIHED = 38053.2831 1-4 NB = 12686.9024 1-4 EEL = 163431.6642 VDWAALS = 89236.0053 EELEC = -1236644.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 17401.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703167.4176 EKtot = 193814.5919 EPtot = -896982.0095 BOND = 9951.0087 ANGLE = 26409.1473 DIHED = 38041.9861 1-4 NB = 12548.2625 1-4 EEL = 163205.7851 VDWAALS = 88023.5872 EELEC = -1235161.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 17402.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703165.1876 EKtot = 193855.3852 EPtot = -897020.5728 BOND = 10059.4530 ANGLE = 26106.0617 DIHED = 38077.4171 1-4 NB = 12520.4257 1-4 EEL = 163282.8625 VDWAALS = 88162.3315 EELEC = -1235229.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 17403.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703165.5012 EKtot = 193710.7909 EPtot = -896876.2921 BOND = 10061.6113 ANGLE = 26300.4366 DIHED = 38074.9800 1-4 NB = 12632.8466 1-4 EEL = 163183.3575 VDWAALS = 88735.3802 EELEC = -1235864.9043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 17404.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703170.6861 EKtot = 193981.5776 EPtot = -897152.2637 BOND = 9894.7370 ANGLE = 26180.2751 DIHED = 38027.7412 1-4 NB = 12705.7401 1-4 EEL = 163432.2887 VDWAALS = 88570.2655 EELEC = -1235963.3114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 17405.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -703161.5111 EKtot = 193121.4049 EPtot = -896282.9160 BOND = 10069.1078 ANGLE = 26267.5903 DIHED = 38032.1941 1-4 NB = 12669.7550 1-4 EEL = 163339.4764 VDWAALS = 88036.4875 EELEC = -1234697.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 17406.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -703167.6278 EKtot = 193974.5614 EPtot = -897142.1893 BOND = 9902.1724 ANGLE = 26264.7381 DIHED = 38082.8127 1-4 NB = 12606.7496 1-4 EEL = 163209.1896 VDWAALS = 87562.1237 EELEC = -1234769.9754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 17407.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703168.8084 EKtot = 193398.0906 EPtot = -896566.8990 BOND = 9882.9141 ANGLE = 26224.6745 DIHED = 38032.9815 1-4 NB = 12693.4626 1-4 EEL = 163291.5270 VDWAALS = 88241.3421 EELEC = -1234933.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 17408.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703168.4984 EKtot = 193840.8700 EPtot = -897009.3684 BOND = 9958.9514 ANGLE = 26191.7237 DIHED = 38113.8288 1-4 NB = 12577.2709 1-4 EEL = 163268.7447 VDWAALS = 87472.6729 EELEC = -1234592.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 17409.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703165.8294 EKtot = 193483.0726 EPtot = -896648.9020 BOND = 9753.0779 ANGLE = 26327.8455 DIHED = 37984.6245 1-4 NB = 12702.9681 1-4 EEL = 163381.5490 VDWAALS = 88355.1268 EELEC = -1235154.0938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 17410.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703169.4984 EKtot = 193572.6213 EPtot = -896742.1197 BOND = 9899.9405 ANGLE = 26264.4917 DIHED = 38129.5222 1-4 NB = 12547.8039 1-4 EEL = 163187.6610 VDWAALS = 88689.0821 EELEC = -1235460.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 17411.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703172.2600 EKtot = 193888.0243 EPtot = -897060.2843 BOND = 9941.6383 ANGLE = 26171.0408 DIHED = 38016.3121 1-4 NB = 12680.2499 1-4 EEL = 163280.8557 VDWAALS = 87367.4304 EELEC = -1234517.8115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 17412.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -703173.1465 EKtot = 194147.4642 EPtot = -897320.6107 BOND = 9838.9049 ANGLE = 26405.2907 DIHED = 38082.6065 1-4 NB = 12594.4344 1-4 EEL = 163324.5283 VDWAALS = 88273.9217 EELEC = -1235840.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 17413.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703166.6482 EKtot = 193864.9809 EPtot = -897031.6291 BOND = 9898.5937 ANGLE = 26423.0724 DIHED = 38071.2151 1-4 NB = 12601.0238 1-4 EEL = 163294.3242 VDWAALS = 88910.9713 EELEC = -1236230.8297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 17414.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703165.3981 EKtot = 193531.6487 EPtot = -896697.0468 BOND = 9920.3870 ANGLE = 26203.7516 DIHED = 38008.4072 1-4 NB = 12611.0957 1-4 EEL = 163347.2272 VDWAALS = 88602.4310 EELEC = -1235390.3465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 17415.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703166.3597 EKtot = 193562.1246 EPtot = -896728.4843 BOND = 9925.8391 ANGLE = 26447.7461 DIHED = 38044.0916 1-4 NB = 12670.5911 1-4 EEL = 163102.6331 VDWAALS = 87577.4852 EELEC = -1234496.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 17416.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -703169.2777 EKtot = 193356.7440 EPtot = -896526.0217 BOND = 9989.3726 ANGLE = 26249.8036 DIHED = 38026.0297 1-4 NB = 12766.3759 1-4 EEL = 163392.2047 VDWAALS = 87727.4071 EELEC = -1234677.2153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 17417.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703169.1859 EKtot = 193478.0045 EPtot = -896647.1904 BOND = 10022.0332 ANGLE = 26148.8223 DIHED = 38074.9229 1-4 NB = 12666.2323 1-4 EEL = 163420.6466 VDWAALS = 87972.0449 EELEC = -1234951.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 17418.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703166.4970 EKtot = 193501.6122 EPtot = -896668.1092 BOND = 9968.9866 ANGLE = 26345.1835 DIHED = 38036.4238 1-4 NB = 12655.1394 1-4 EEL = 163149.5730 VDWAALS = 88407.2973 EELEC = -1235230.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 17419.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703167.0050 EKtot = 193508.4220 EPtot = -896675.4270 BOND = 9860.2257 ANGLE = 26213.3582 DIHED = 38173.3055 1-4 NB = 12671.3551 1-4 EEL = 163225.2882 VDWAALS = 88943.1573 EELEC = -1235762.1171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 17420.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -703169.6427 EKtot = 193922.9138 EPtot = -897092.5566 BOND = 9943.1744 ANGLE = 26103.8417 DIHED = 38115.6590 1-4 NB = 12691.1154 1-4 EEL = 163470.7971 VDWAALS = 89101.2533 EELEC = -1236518.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 17421.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703170.2688 EKtot = 193616.2197 EPtot = -896786.4884 BOND = 9959.9773 ANGLE = 26157.9388 DIHED = 38129.1441 1-4 NB = 12716.9819 1-4 EEL = 163462.1716 VDWAALS = 88114.8338 EELEC = -1235327.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 17422.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703169.9944 EKtot = 193659.6409 EPtot = -896829.6353 BOND = 9884.0895 ANGLE = 26186.4741 DIHED = 38148.9871 1-4 NB = 12712.0272 1-4 EEL = 163296.1675 VDWAALS = 87520.2685 EELEC = -1234577.6492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 17423.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703164.7027 EKtot = 193708.1921 EPtot = -896872.8949 BOND = 9985.3645 ANGLE = 26241.9680 DIHED = 38117.7003 1-4 NB = 12612.4971 1-4 EEL = 163204.1366 VDWAALS = 88279.3699 EELEC = -1235313.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 17424.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703166.6502 EKtot = 193648.1263 EPtot = -896814.7765 BOND = 9945.8679 ANGLE = 26276.2109 DIHED = 38143.9161 1-4 NB = 12507.6360 1-4 EEL = 163303.3558 VDWAALS = 87514.7862 EELEC = -1234506.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 17425.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703172.9553 EKtot = 193743.0227 EPtot = -896915.9780 BOND = 9950.0278 ANGLE = 26056.6273 DIHED = 38035.0353 1-4 NB = 12700.1561 1-4 EEL = 163414.4652 VDWAALS = 87860.4013 EELEC = -1234932.6910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 17426.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703171.7711 EKtot = 193957.4952 EPtot = -897129.2663 BOND = 9830.5325 ANGLE = 26219.6436 DIHED = 38072.0315 1-4 NB = 12672.1167 1-4 EEL = 163251.7646 VDWAALS = 88190.6416 EELEC = -1235365.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 17427.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703166.6084 EKtot = 193313.6081 EPtot = -896480.2165 BOND = 9894.1012 ANGLE = 26295.9045 DIHED = 37950.1755 1-4 NB = 12643.2658 1-4 EEL = 163428.9675 VDWAALS = 88604.9989 EELEC = -1235297.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 17428.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703168.2917 EKtot = 193605.1906 EPtot = -896773.4824 BOND = 9822.4820 ANGLE = 26300.6276 DIHED = 38148.4674 1-4 NB = 12599.4967 1-4 EEL = 163214.5634 VDWAALS = 88168.4762 EELEC = -1235027.5957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 17429.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703168.2392 EKtot = 193387.0367 EPtot = -896555.2760 BOND = 9893.2602 ANGLE = 26219.3345 DIHED = 37902.2156 1-4 NB = 12618.2837 1-4 EEL = 163162.2000 VDWAALS = 87974.4480 EELEC = -1234325.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 17430.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703169.6931 EKtot = 193759.4007 EPtot = -896929.0938 BOND = 9938.5692 ANGLE = 26360.4401 DIHED = 38038.7088 1-4 NB = 12563.2389 1-4 EEL = 163198.1146 VDWAALS = 87234.2382 EELEC = -1234262.4036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 17431.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -703167.2664 EKtot = 193072.2311 EPtot = -896239.4975 BOND = 9863.1436 ANGLE = 26368.9813 DIHED = 38103.6654 1-4 NB = 12589.8612 1-4 EEL = 163142.9581 VDWAALS = 88135.9760 EELEC = -1234444.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 17432.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703164.7514 EKtot = 193234.1782 EPtot = -896398.9296 BOND = 9841.5684 ANGLE = 26402.4892 DIHED = 37996.7724 1-4 NB = 12674.0408 1-4 EEL = 163270.3338 VDWAALS = 88010.8869 EELEC = -1234595.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 17433.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703170.8122 EKtot = 193468.8020 EPtot = -896639.6142 BOND = 9713.5891 ANGLE = 26151.3237 DIHED = 38046.7374 1-4 NB = 12696.3458 1-4 EEL = 163435.9752 VDWAALS = 88008.8661 EELEC = -1234692.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 17434.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703169.0258 EKtot = 193465.4059 EPtot = -896634.4317 BOND = 10009.2440 ANGLE = 26256.0120 DIHED = 38056.6160 1-4 NB = 12606.6071 1-4 EEL = 163121.0699 VDWAALS = 87481.7294 EELEC = -1234165.7102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 17435.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703168.9290 EKtot = 193820.8544 EPtot = -896989.7834 BOND = 10029.7776 ANGLE = 26343.5280 DIHED = 37917.4597 1-4 NB = 12681.0510 1-4 EEL = 163318.0421 VDWAALS = 88077.6755 EELEC = -1235357.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 17436.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703170.7269 EKtot = 193955.9137 EPtot = -897126.6406 BOND = 9869.8264 ANGLE = 26272.5342 DIHED = 38025.3448 1-4 NB = 12631.1812 1-4 EEL = 163380.4191 VDWAALS = 88399.7292 EELEC = -1235705.6755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 17437.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703165.9444 EKtot = 193525.8892 EPtot = -896691.8336 BOND = 10119.8974 ANGLE = 26158.3367 DIHED = 38086.9550 1-4 NB = 12567.0727 1-4 EEL = 163154.4044 VDWAALS = 88242.0721 EELEC = -1235020.5719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 17438.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703163.9213 EKtot = 193727.0601 EPtot = -896890.9814 BOND = 9952.7071 ANGLE = 26307.5396 DIHED = 37808.1264 1-4 NB = 12661.5532 1-4 EEL = 163217.5043 VDWAALS = 87931.9099 EELEC = -1234770.3219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 17439.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703166.0424 EKtot = 193893.0680 EPtot = -897059.1104 BOND = 10080.5725 ANGLE = 26331.8912 DIHED = 37994.4499 1-4 NB = 12652.1729 1-4 EEL = 163130.3403 VDWAALS = 88281.5618 EELEC = -1235530.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 17440.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703166.1654 EKtot = 193749.3074 EPtot = -896915.4728 BOND = 9952.8332 ANGLE = 26323.5915 DIHED = 37888.2962 1-4 NB = 12742.2062 1-4 EEL = 163212.0049 VDWAALS = 87921.7560 EELEC = -1234956.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 17441.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703167.6764 EKtot = 193910.1137 EPtot = -897077.7900 BOND = 9901.9098 ANGLE = 26341.7632 DIHED = 38079.2517 1-4 NB = 12569.1247 1-4 EEL = 163228.4043 VDWAALS = 88837.8236 EELEC = -1236036.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 17442.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703168.7921 EKtot = 193407.4093 EPtot = -896576.2014 BOND = 10025.1198 ANGLE = 26225.1534 DIHED = 38029.2809 1-4 NB = 12574.6959 1-4 EEL = 163072.2736 VDWAALS = 87443.0439 EELEC = -1233945.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 17443.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703166.2532 EKtot = 193723.9491 EPtot = -896890.2024 BOND = 9916.2116 ANGLE = 26322.9417 DIHED = 38056.6888 1-4 NB = 12643.2839 1-4 EEL = 163226.7617 VDWAALS = 87533.9955 EELEC = -1234590.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 17444.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703171.2528 EKtot = 194011.7130 EPtot = -897182.9658 BOND = 9956.0202 ANGLE = 26090.8687 DIHED = 38106.3542 1-4 NB = 12622.5502 1-4 EEL = 163262.5965 VDWAALS = 87781.5684 EELEC = -1235002.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 17445.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -703167.1397 EKtot = 193009.5743 EPtot = -896176.7140 BOND = 9964.6163 ANGLE = 26295.1229 DIHED = 37898.3182 1-4 NB = 12677.1702 1-4 EEL = 163412.4731 VDWAALS = 87888.6305 EELEC = -1234313.0451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 17446.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703165.3541 EKtot = 193607.2106 EPtot = -896772.5647 BOND = 9896.0208 ANGLE = 26459.5280 DIHED = 38058.5836 1-4 NB = 12620.1319 1-4 EEL = 163249.9999 VDWAALS = 88211.1994 EELEC = -1235268.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 17447.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703164.4506 EKtot = 193867.6105 EPtot = -897032.0611 BOND = 9955.0297 ANGLE = 26433.9772 DIHED = 37943.3228 1-4 NB = 12582.7394 1-4 EEL = 163393.9260 VDWAALS = 88226.6390 EELEC = -1235567.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 17448.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -703164.4936 EKtot = 193422.6325 EPtot = -896587.1261 BOND = 9964.2176 ANGLE = 26119.4798 DIHED = 38007.3603 1-4 NB = 12704.0927 1-4 EEL = 163300.6612 VDWAALS = 88093.0138 EELEC = -1234775.9515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 17449.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703167.2223 EKtot = 193561.2203 EPtot = -896728.4426 BOND = 9980.0436 ANGLE = 25999.7388 DIHED = 37990.9268 1-4 NB = 12610.1022 1-4 EEL = 163276.3044 VDWAALS = 87804.7094 EELEC = -1234390.2678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 17450.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703168.4170 EKtot = 193533.8724 EPtot = -896702.2894 BOND = 9850.9555 ANGLE = 26263.0917 DIHED = 37945.2095 1-4 NB = 12552.1025 1-4 EEL = 163290.5303 VDWAALS = 88188.3002 EELEC = -1234792.4792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 17451.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -703166.4478 EKtot = 193236.7234 EPtot = -896403.1712 BOND = 9984.2507 ANGLE = 26167.4642 DIHED = 37980.1584 1-4 NB = 12570.7417 1-4 EEL = 163337.2353 VDWAALS = 88272.0910 EELEC = -1234715.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 17452.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703165.9667 EKtot = 193630.7895 EPtot = -896796.7562 BOND = 9919.6867 ANGLE = 26291.3505 DIHED = 37942.8197 1-4 NB = 12664.1646 1-4 EEL = 163299.1801 VDWAALS = 88219.2331 EELEC = -1235133.1910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 17453.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703167.1748 EKtot = 193731.5259 EPtot = -896898.7007 BOND = 9941.7229 ANGLE = 26176.9004 DIHED = 37936.3949 1-4 NB = 12701.3260 1-4 EEL = 163238.9014 VDWAALS = 88725.4269 EELEC = -1235619.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 17454.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703167.1830 EKtot = 193649.6848 EPtot = -896816.8677 BOND = 9918.3390 ANGLE = 26272.0266 DIHED = 37820.3719 1-4 NB = 12613.7395 1-4 EEL = 163304.4230 VDWAALS = 87370.9327 EELEC = -1234116.7005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 17455.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703169.1711 EKtot = 193731.4425 EPtot = -896900.6136 BOND = 9854.0405 ANGLE = 26164.3858 DIHED = 38091.3546 1-4 NB = 12623.3074 1-4 EEL = 163179.5251 VDWAALS = 88263.9771 EELEC = -1235077.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 17456.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703167.4344 EKtot = 193529.3690 EPtot = -896696.8034 BOND = 9838.7028 ANGLE = 26193.6729 DIHED = 37976.7496 1-4 NB = 12633.9035 1-4 EEL = 163266.9321 VDWAALS = 87937.6741 EELEC = -1234544.4385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 17457.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703171.0890 EKtot = 193640.0934 EPtot = -896811.1823 BOND = 9753.8847 ANGLE = 26181.8703 DIHED = 37958.9270 1-4 NB = 12677.9018 1-4 EEL = 163460.6393 VDWAALS = 88534.0104 EELEC = -1235378.4158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 17458.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -703165.9312 EKtot = 193187.2008 EPtot = -896353.1320 BOND = 9927.5671 ANGLE = 26235.1861 DIHED = 37967.6923 1-4 NB = 12618.1182 1-4 EEL = 163260.5577 VDWAALS = 87208.4681 EELEC = -1233570.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 17459.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703166.2693 EKtot = 193629.2359 EPtot = -896795.5052 BOND = 9942.0292 ANGLE = 26108.6202 DIHED = 38094.1224 1-4 NB = 12541.9777 1-4 EEL = 163272.4401 VDWAALS = 87970.9443 EELEC = -1234725.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 17460.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703169.2398 EKtot = 193447.1200 EPtot = -896616.3598 BOND = 9784.9978 ANGLE = 26024.7285 DIHED = 38045.7600 1-4 NB = 12735.3547 1-4 EEL = 163480.3416 VDWAALS = 87586.0139 EELEC = -1234273.5564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 17461.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703163.9413 EKtot = 193503.6161 EPtot = -896667.5574 BOND = 10025.3537 ANGLE = 26117.1131 DIHED = 37958.1744 1-4 NB = 12740.6907 1-4 EEL = 163386.1346 VDWAALS = 88298.1932 EELEC = -1235193.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 17462.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -703165.8902 EKtot = 193188.8548 EPtot = -896354.7450 BOND = 9884.9121 ANGLE = 26444.2809 DIHED = 38028.1864 1-4 NB = 12678.9535 1-4 EEL = 163126.4848 VDWAALS = 88272.0531 EELEC = -1234789.6157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 17463.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703163.9818 EKtot = 193747.7940 EPtot = -896911.7758 BOND = 9851.2483 ANGLE = 26337.6688 DIHED = 38069.7365 1-4 NB = 12541.6427 1-4 EEL = 163164.2129 VDWAALS = 87946.1916 EELEC = -1234822.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 17464.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703169.6660 EKtot = 193959.9976 EPtot = -897129.6636 BOND = 10062.2402 ANGLE = 26057.1341 DIHED = 37953.7333 1-4 NB = 12676.5280 1-4 EEL = 163451.5113 VDWAALS = 88305.0238 EELEC = -1235635.8343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 17465.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -703165.9011 EKtot = 193017.2615 EPtot = -896183.1626 BOND = 9874.8302 ANGLE = 26372.6587 DIHED = 38077.3845 1-4 NB = 12691.7407 1-4 EEL = 163329.3452 VDWAALS = 87580.0238 EELEC = -1234109.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 17466.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703174.4733 EKtot = 193499.1832 EPtot = -896673.6565 BOND = 9891.5426 ANGLE = 26182.9146 DIHED = 38072.0387 1-4 NB = 12602.3567 1-4 EEL = 163326.0844 VDWAALS = 87429.9271 EELEC = -1234178.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 17467.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703167.7107 EKtot = 193470.6449 EPtot = -896638.3556 BOND = 9953.3156 ANGLE = 26306.9669 DIHED = 38191.2732 1-4 NB = 12633.6271 1-4 EEL = 163300.4219 VDWAALS = 87989.4596 EELEC = -1235013.4198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 17468.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703168.0702 EKtot = 193541.2067 EPtot = -896709.2769 BOND = 9930.1682 ANGLE = 26263.8010 DIHED = 37959.4776 1-4 NB = 12629.5345 1-4 EEL = 163218.6468 VDWAALS = 88247.2076 EELEC = -1234958.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 17469.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703164.6495 EKtot = 193383.0899 EPtot = -896547.7394 BOND = 9922.7131 ANGLE = 26198.8848 DIHED = 38074.1839 1-4 NB = 12690.4078 1-4 EEL = 163503.9450 VDWAALS = 88328.6565 EELEC = -1235266.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 17470.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703166.2609 EKtot = 193503.6230 EPtot = -896669.8840 BOND = 9892.1221 ANGLE = 26227.1914 DIHED = 38043.7071 1-4 NB = 12610.2195 1-4 EEL = 163264.7210 VDWAALS = 88070.7464 EELEC = -1234778.5914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 17471.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703165.6425 EKtot = 193620.7628 EPtot = -896786.4052 BOND = 9977.7295 ANGLE = 26205.2366 DIHED = 38036.2639 1-4 NB = 12568.4549 1-4 EEL = 163268.6547 VDWAALS = 88206.5676 EELEC = -1235049.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 17472.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703168.8505 EKtot = 193777.0085 EPtot = -896945.8590 BOND = 9882.8519 ANGLE = 26101.7046 DIHED = 38028.9522 1-4 NB = 12707.4774 1-4 EEL = 163323.2688 VDWAALS = 89213.4823 EELEC = -1236203.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 17473.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -703174.7347 EKtot = 194256.5816 EPtot = -897431.3163 BOND = 9686.8366 ANGLE = 26102.0794 DIHED = 37938.3765 1-4 NB = 12673.0237 1-4 EEL = 163432.2186 VDWAALS = 88594.7028 EELEC = -1235858.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 17474.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703169.6582 EKtot = 193475.0122 EPtot = -896644.6704 BOND = 9968.5154 ANGLE = 26161.4396 DIHED = 37884.6994 1-4 NB = 12658.6670 1-4 EEL = 163477.2407 VDWAALS = 88040.1464 EELEC = -1234835.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 17475.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703169.8426 EKtot = 193491.5776 EPtot = -896661.4202 BOND = 9878.5046 ANGLE = 26180.2252 DIHED = 37979.9375 1-4 NB = 12569.6619 1-4 EEL = 163423.4995 VDWAALS = 88087.9389 EELEC = -1234781.1878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 17476.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703172.3757 EKtot = 193494.4019 EPtot = -896666.7776 BOND = 9930.2294 ANGLE = 26091.3556 DIHED = 38043.6305 1-4 NB = 12687.1447 1-4 EEL = 163477.4122 VDWAALS = 88250.2217 EELEC = -1235146.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 17477.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703169.6807 EKtot = 193751.3700 EPtot = -896921.0507 BOND = 10022.0133 ANGLE = 26079.1204 DIHED = 37984.8644 1-4 NB = 12611.8580 1-4 EEL = 163275.7332 VDWAALS = 88164.8387 EELEC = -1235059.4787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 17478.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703168.1091 EKtot = 193515.4433 EPtot = -896683.5524 BOND = 9905.7229 ANGLE = 26207.6687 DIHED = 38055.4893 1-4 NB = 12577.8811 1-4 EEL = 163091.1545 VDWAALS = 88369.6118 EELEC = -1234891.0808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 17479.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703164.8511 EKtot = 193501.0005 EPtot = -896665.8517 BOND = 10059.5196 ANGLE = 26060.7663 DIHED = 37981.8333 1-4 NB = 12571.0870 1-4 EEL = 163453.4550 VDWAALS = 88476.4282 EELEC = -1235268.9409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 17480.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703168.0224 EKtot = 193617.5491 EPtot = -896785.5714 BOND = 9963.9818 ANGLE = 26241.1727 DIHED = 37968.1859 1-4 NB = 12648.8743 1-4 EEL = 163371.6934 VDWAALS = 87660.8049 EELEC = -1234640.2843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 17481.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -703165.8842 EKtot = 193352.7912 EPtot = -896518.6754 BOND = 10120.1815 ANGLE = 26365.4659 DIHED = 37993.0626 1-4 NB = 12577.0675 1-4 EEL = 163324.4167 VDWAALS = 87753.1936 EELEC = -1234652.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 17482.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703170.6673 EKtot = 193408.0183 EPtot = -896578.6856 BOND = 9832.2737 ANGLE = 26432.3815 DIHED = 38078.3590 1-4 NB = 12704.8384 1-4 EEL = 163210.9190 VDWAALS = 88444.9963 EELEC = -1235282.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 17483.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703166.6935 EKtot = 193845.6546 EPtot = -897012.3481 BOND = 9891.1898 ANGLE = 26285.8485 DIHED = 37995.4184 1-4 NB = 12649.5011 1-4 EEL = 163463.8977 VDWAALS = 88334.7089 EELEC = -1235632.9125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 17484.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703168.0132 EKtot = 193825.7964 EPtot = -896993.8097 BOND = 9869.1560 ANGLE = 26246.4036 DIHED = 37895.7900 1-4 NB = 12659.4491 1-4 EEL = 163485.1487 VDWAALS = 87936.0878 EELEC = -1235085.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 17485.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703166.6473 EKtot = 193593.0456 EPtot = -896759.6929 BOND = 10049.8912 ANGLE = 26067.5573 DIHED = 38018.6722 1-4 NB = 12643.7416 1-4 EEL = 163208.0530 VDWAALS = 87655.0743 EELEC = -1234402.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 17486.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703166.2417 EKtot = 193842.4942 EPtot = -897008.7360 BOND = 9926.5967 ANGLE = 26237.5869 DIHED = 38010.9472 1-4 NB = 12664.4966 1-4 EEL = 163358.6298 VDWAALS = 89124.3988 EELEC = -1236331.3919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 17487.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703165.2977 EKtot = 193393.8607 EPtot = -896559.1584 BOND = 9994.2105 ANGLE = 26143.2951 DIHED = 37988.9580 1-4 NB = 12607.5897 1-4 EEL = 163339.5818 VDWAALS = 89017.3222 EELEC = -1235650.1158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 17488.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703166.5942 EKtot = 193602.7277 EPtot = -896769.3219 BOND = 9949.5971 ANGLE = 26475.0966 DIHED = 37913.2205 1-4 NB = 12622.6729 1-4 EEL = 163172.5666 VDWAALS = 87518.7293 EELEC = -1234421.2050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 17489.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703168.4055 EKtot = 193514.3959 EPtot = -896682.8015 BOND = 9972.4322 ANGLE = 26218.4216 DIHED = 37961.0645 1-4 NB = 12619.3413 1-4 EEL = 163307.3807 VDWAALS = 88291.7674 EELEC = -1235053.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 17490.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703169.3118 EKtot = 193502.1093 EPtot = -896671.4211 BOND = 10096.3502 ANGLE = 26369.5433 DIHED = 38024.7912 1-4 NB = 12569.3625 1-4 EEL = 163145.3949 VDWAALS = 88291.3603 EELEC = -1235168.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 17491.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703167.7821 EKtot = 193401.1721 EPtot = -896568.9543 BOND = 9975.6363 ANGLE = 26209.6773 DIHED = 37973.5982 1-4 NB = 12598.8230 1-4 EEL = 163303.9057 VDWAALS = 88789.7931 EELEC = -1235420.3879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 17492.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703169.2126 EKtot = 193487.5971 EPtot = -896656.8097 BOND = 9975.3490 ANGLE = 26160.7755 DIHED = 38051.0085 1-4 NB = 12619.9159 1-4 EEL = 163443.4512 VDWAALS = 87930.4279 EELEC = -1234837.7376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 17493.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703167.9847 EKtot = 193858.8141 EPtot = -897026.7988 BOND = 9915.1763 ANGLE = 26260.6115 DIHED = 38032.9007 1-4 NB = 12620.9176 1-4 EEL = 163399.5676 VDWAALS = 87750.6836 EELEC = -1235006.6561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 17494.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703167.6199 EKtot = 193981.5931 EPtot = -897149.2130 BOND = 10180.4408 ANGLE = 26119.4192 DIHED = 37976.4670 1-4 NB = 12608.5245 1-4 EEL = 163222.3893 VDWAALS = 88224.1769 EELEC = -1235480.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 17495.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703169.7064 EKtot = 193691.8487 EPtot = -896861.5551 BOND = 9918.9210 ANGLE = 26302.9155 DIHED = 37969.8670 1-4 NB = 12655.6955 1-4 EEL = 163355.2981 VDWAALS = 87768.0260 EELEC = -1234832.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 17496.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703170.7544 EKtot = 193576.5191 EPtot = -896747.2734 BOND = 9849.5303 ANGLE = 26284.8203 DIHED = 38068.5771 1-4 NB = 12602.5314 1-4 EEL = 163320.7067 VDWAALS = 88120.3027 EELEC = -1234993.7419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 17497.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703171.3486 EKtot = 193715.8040 EPtot = -896887.1526 BOND = 9870.0452 ANGLE = 26294.9760 DIHED = 37991.2848 1-4 NB = 12591.2506 1-4 EEL = 163166.3100 VDWAALS = 88198.8015 EELEC = -1234999.8208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 17498.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703170.7174 EKtot = 193433.4320 EPtot = -896604.1494 BOND = 10045.4227 ANGLE = 26065.2729 DIHED = 38072.3667 1-4 NB = 12729.7176 1-4 EEL = 163462.7860 VDWAALS = 87949.1666 EELEC = -1234928.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 17499.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703170.9446 EKtot = 193617.7464 EPtot = -896788.6910 BOND = 9896.9772 ANGLE = 26155.8494 DIHED = 38102.7798 1-4 NB = 12660.7696 1-4 EEL = 163598.0358 VDWAALS = 88154.2967 EELEC = -1235357.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 17500.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -703167.7845 EKtot = 193199.4370 EPtot = -896367.2214 BOND = 9973.6978 ANGLE = 26023.0641 DIHED = 38021.1148 1-4 NB = 12662.8702 1-4 EEL = 163504.3896 VDWAALS = 88000.1197 EELEC = -1234552.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 17501.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703171.7288 EKtot = 193907.0901 EPtot = -897078.8189 BOND = 9904.6876 ANGLE = 26033.4475 DIHED = 38058.0361 1-4 NB = 12673.0372 1-4 EEL = 163540.5976 VDWAALS = 88096.6813 EELEC = -1235385.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 17502.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703170.2309 EKtot = 194101.6972 EPtot = -897271.9282 BOND = 9998.5038 ANGLE = 26297.9573 DIHED = 38175.5954 1-4 NB = 12534.8225 1-4 EEL = 163233.7189 VDWAALS = 88128.2350 EELEC = -1235640.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 17503.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703166.6741 EKtot = 193318.1432 EPtot = -896484.8173 BOND = 10003.5226 ANGLE = 26064.6093 DIHED = 38002.6858 1-4 NB = 12613.9175 1-4 EEL = 163349.2208 VDWAALS = 87597.7994 EELEC = -1234116.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 17504.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703169.8005 EKtot = 193854.5912 EPtot = -897024.3917 BOND = 9873.5535 ANGLE = 26139.5345 DIHED = 38022.4087 1-4 NB = 12652.6947 1-4 EEL = 163340.5084 VDWAALS = 87906.8462 EELEC = -1234959.9378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 17505.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703171.6370 EKtot = 193626.1126 EPtot = -896797.7496 BOND = 9843.3681 ANGLE = 26223.0895 DIHED = 38027.3612 1-4 NB = 12637.0124 1-4 EEL = 163203.8422 VDWAALS = 89024.4882 EELEC = -1235756.9110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 17506.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703173.3860 EKtot = 193952.0884 EPtot = -897125.4744 BOND = 9905.5520 ANGLE = 26082.8934 DIHED = 37935.0022 1-4 NB = 12707.4910 1-4 EEL = 163425.4439 VDWAALS = 88129.4792 EELEC = -1235311.3361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 17507.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703168.0686 EKtot = 193418.2959 EPtot = -896586.3645 BOND = 9930.5394 ANGLE = 26434.1523 DIHED = 37958.6513 1-4 NB = 12591.5453 1-4 EEL = 163361.7313 VDWAALS = 88146.3652 EELEC = -1235009.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 17508.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703167.9956 EKtot = 193477.9505 EPtot = -896645.9461 BOND = 9833.8966 ANGLE = 26344.2271 DIHED = 37972.0408 1-4 NB = 12627.5412 1-4 EEL = 163320.8742 VDWAALS = 88925.0948 EELEC = -1235669.6207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 17509.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703166.3147 EKtot = 193417.2293 EPtot = -896583.5439 BOND = 10089.5662 ANGLE = 26104.1485 DIHED = 38002.4177 1-4 NB = 12539.8770 1-4 EEL = 163226.5695 VDWAALS = 87809.6921 EELEC = -1234355.8151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 17510.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703165.4856 EKtot = 193566.3038 EPtot = -896731.7894 BOND = 9873.9669 ANGLE = 26062.6186 DIHED = 38037.8833 1-4 NB = 12698.0245 1-4 EEL = 163359.0313 VDWAALS = 87697.5436 EELEC = -1234460.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 17511.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703167.2176 EKtot = 193597.5364 EPtot = -896764.7540 BOND = 9941.7480 ANGLE = 26053.4689 DIHED = 37937.6284 1-4 NB = 12706.1608 1-4 EEL = 163557.3134 VDWAALS = 87300.5078 EELEC = -1234261.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 17512.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703168.7949 EKtot = 193286.4997 EPtot = -896455.2946 BOND = 9857.4734 ANGLE = 26301.0969 DIHED = 37981.2525 1-4 NB = 12665.8674 1-4 EEL = 163266.5720 VDWAALS = 87544.0263 EELEC = -1234071.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 17513.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703169.5723 EKtot = 193700.2642 EPtot = -896869.8365 BOND = 9944.4402 ANGLE = 26036.0294 DIHED = 38043.1132 1-4 NB = 12528.2183 1-4 EEL = 163391.2861 VDWAALS = 87385.7096 EELEC = -1234198.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 17514.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703168.3834 EKtot = 193722.8249 EPtot = -896891.2083 BOND = 9884.9207 ANGLE = 26138.7348 DIHED = 38011.4005 1-4 NB = 12646.5775 1-4 EEL = 163384.0220 VDWAALS = 88433.2666 EELEC = -1235390.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 17515.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703168.0039 EKtot = 193545.9115 EPtot = -896713.9155 BOND = 9865.0814 ANGLE = 26052.4912 DIHED = 37985.2533 1-4 NB = 12666.6163 1-4 EEL = 163470.8674 VDWAALS = 88632.8368 EELEC = -1235387.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 17516.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703166.2795 EKtot = 193749.6849 EPtot = -896915.9644 BOND = 9888.5289 ANGLE = 26420.1591 DIHED = 38106.2651 1-4 NB = 12559.6004 1-4 EEL = 163328.5322 VDWAALS = 87758.9386 EELEC = -1234977.9887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 17517.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703169.4609 EKtot = 193312.5187 EPtot = -896481.9797 BOND = 9956.0347 ANGLE = 26238.5606 DIHED = 38048.6034 1-4 NB = 12682.5866 1-4 EEL = 163468.0935 VDWAALS = 88167.9065 EELEC = -1235043.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 17518.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -703165.9405 EKtot = 192994.8787 EPtot = -896160.8192 BOND = 10168.4536 ANGLE = 26145.9989 DIHED = 37998.3316 1-4 NB = 12542.0968 1-4 EEL = 163136.3273 VDWAALS = 87261.4923 EELEC = -1233413.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 17519.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703168.1684 EKtot = 193613.3264 EPtot = -896781.4948 BOND = 9937.6266 ANGLE = 26183.5341 DIHED = 38025.6741 1-4 NB = 12648.8548 1-4 EEL = 163428.5607 VDWAALS = 87857.3387 EELEC = -1234863.0838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 17520.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703167.1398 EKtot = 193476.0199 EPtot = -896643.1597 BOND = 9913.4589 ANGLE = 26127.4982 DIHED = 38076.9861 1-4 NB = 12695.0810 1-4 EEL = 163381.3264 VDWAALS = 87324.1713 EELEC = -1234161.6816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 17521.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -703169.0005 EKtot = 193071.2574 EPtot = -896240.2579 BOND = 9957.5844 ANGLE = 26362.3045 DIHED = 38094.3802 1-4 NB = 12673.7464 1-4 EEL = 163277.7457 VDWAALS = 88405.2665 EELEC = -1235011.2857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 17522.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703165.9350 EKtot = 193856.0026 EPtot = -897021.9377 BOND = 9835.6314 ANGLE = 26284.6910 DIHED = 38165.1198 1-4 NB = 12657.6181 1-4 EEL = 163445.8600 VDWAALS = 88840.4728 EELEC = -1236251.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 17523.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703168.8036 EKtot = 193559.0787 EPtot = -896727.8823 BOND = 9846.0764 ANGLE = 26372.0759 DIHED = 38111.4193 1-4 NB = 12669.4427 1-4 EEL = 163289.2203 VDWAALS = 87716.4728 EELEC = -1234732.5898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 17524.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703164.7199 EKtot = 193957.5137 EPtot = -897122.2336 BOND = 10060.3350 ANGLE = 26323.8787 DIHED = 38004.6801 1-4 NB = 12611.1587 1-4 EEL = 163440.5697 VDWAALS = 87867.2292 EELEC = -1235430.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 17525.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703168.4207 EKtot = 193392.4812 EPtot = -896560.9019 BOND = 9996.6186 ANGLE = 26197.4318 DIHED = 38004.0355 1-4 NB = 12695.9172 1-4 EEL = 163341.9727 VDWAALS = 87811.3391 EELEC = -1234608.2167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 17526.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -703167.7504 EKtot = 193972.8340 EPtot = -897140.5844 BOND = 9898.2953 ANGLE = 26327.2741 DIHED = 38052.4414 1-4 NB = 12618.6804 1-4 EEL = 163652.9744 VDWAALS = 88789.6743 EELEC = -1236479.9243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 17527.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -703172.3430 EKtot = 193157.0033 EPtot = -896329.3464 BOND = 9947.4097 ANGLE = 26295.5336 DIHED = 38052.4788 1-4 NB = 12607.5913 1-4 EEL = 163363.5805 VDWAALS = 88784.3258 EELEC = -1235380.2662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 17528.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703172.0482 EKtot = 193467.2903 EPtot = -896639.3385 BOND = 9985.1734 ANGLE = 26181.2687 DIHED = 37971.1188 1-4 NB = 12660.6511 1-4 EEL = 163410.9887 VDWAALS = 87509.1510 EELEC = -1234357.6903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 17529.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703169.4536 EKtot = 193937.5377 EPtot = -897106.9913 BOND = 9944.8762 ANGLE = 26306.0736 DIHED = 37910.4194 1-4 NB = 12652.2273 1-4 EEL = 163497.2501 VDWAALS = 87452.8614 EELEC = -1234870.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 17530.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703169.1093 EKtot = 193517.8919 EPtot = -896687.0012 BOND = 9916.1011 ANGLE = 26289.7695 DIHED = 38066.5717 1-4 NB = 12593.2156 1-4 EEL = 163150.6674 VDWAALS = 88423.7390 EELEC = -1235127.0656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 17531.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703167.3961 EKtot = 193764.2304 EPtot = -896931.6265 BOND = 9878.5956 ANGLE = 26216.7546 DIHED = 38109.1422 1-4 NB = 12708.2711 1-4 EEL = 163412.1015 VDWAALS = 88633.6133 EELEC = -1235890.1048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 17532.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703165.3200 EKtot = 193840.6374 EPtot = -897005.9574 BOND = 9964.1971 ANGLE = 26296.5417 DIHED = 38027.6585 1-4 NB = 12622.6899 1-4 EEL = 163260.6823 VDWAALS = 87686.4821 EELEC = -1234864.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 17533.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -703165.9619 EKtot = 193161.8155 EPtot = -896327.7773 BOND = 9927.8243 ANGLE = 26331.3143 DIHED = 37893.1139 1-4 NB = 12576.1043 1-4 EEL = 163107.9034 VDWAALS = 88031.1128 EELEC = -1234195.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 17534.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703168.8553 EKtot = 193728.0602 EPtot = -896896.9154 BOND = 9897.0903 ANGLE = 26010.1718 DIHED = 38031.9818 1-4 NB = 12570.1545 1-4 EEL = 163471.6362 VDWAALS = 89263.1240 EELEC = -1236141.0741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 17535.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703168.9710 EKtot = 193704.7542 EPtot = -896873.7252 BOND = 9871.5540 ANGLE = 26152.7148 DIHED = 37966.1860 1-4 NB = 12765.2342 1-4 EEL = 163399.9772 VDWAALS = 88084.2544 EELEC = -1235113.6458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 17536.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703162.8490 EKtot = 193247.2867 EPtot = -896410.1357 BOND = 9938.8766 ANGLE = 26291.6046 DIHED = 38121.5641 1-4 NB = 12625.7295 1-4 EEL = 163403.5986 VDWAALS = 88512.0767 EELEC = -1235303.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 17537.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703166.0824 EKtot = 193642.0255 EPtot = -896808.1078 BOND = 9950.7437 ANGLE = 26133.7175 DIHED = 38006.3650 1-4 NB = 12639.1156 1-4 EEL = 163249.3349 VDWAALS = 87605.5966 EELEC = -1234392.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 17538.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703170.8112 EKtot = 193843.5510 EPtot = -897014.3623 BOND = 9813.5555 ANGLE = 26135.0838 DIHED = 38047.6527 1-4 NB = 12563.8339 1-4 EEL = 163360.6328 VDWAALS = 87629.1865 EELEC = -1234564.3075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 17539.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703166.7516 EKtot = 193667.8771 EPtot = -896834.6286 BOND = 9867.8960 ANGLE = 26312.6581 DIHED = 37944.7474 1-4 NB = 12642.2584 1-4 EEL = 163369.4159 VDWAALS = 87488.1908 EELEC = -1234459.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 17540.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703162.3243 EKtot = 193363.5181 EPtot = -896525.8424 BOND = 10013.7477 ANGLE = 26165.6232 DIHED = 38122.3794 1-4 NB = 12692.8950 1-4 EEL = 163376.1266 VDWAALS = 88535.0829 EELEC = -1235431.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 17541.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703165.3066 EKtot = 193669.9930 EPtot = -896835.2996 BOND = 10017.9666 ANGLE = 26264.5180 DIHED = 38083.9271 1-4 NB = 12571.3145 1-4 EEL = 163333.9098 VDWAALS = 87444.8091 EELEC = -1234551.7447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 17542.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703167.4819 EKtot = 193649.5990 EPtot = -896817.0809 BOND = 9886.7409 ANGLE = 26116.6691 DIHED = 38129.5709 1-4 NB = 12708.3750 1-4 EEL = 163682.4498 VDWAALS = 87916.9800 EELEC = -1235257.8666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 17543.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -703168.0572 EKtot = 194239.6280 EPtot = -897407.6852 BOND = 9885.5157 ANGLE = 26175.7762 DIHED = 38086.5394 1-4 NB = 12709.8407 1-4 EEL = 163283.6490 VDWAALS = 88547.4711 EELEC = -1236096.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 17544.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703166.4057 EKtot = 193371.1108 EPtot = -896537.5165 BOND = 9837.3500 ANGLE = 26186.2580 DIHED = 38010.5912 1-4 NB = 12733.8878 1-4 EEL = 163354.2968 VDWAALS = 88322.9101 EELEC = -1234982.8104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 17545.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703164.9638 EKtot = 193389.2991 EPtot = -896554.2629 BOND = 9839.2714 ANGLE = 26196.7829 DIHED = 38028.5630 1-4 NB = 12711.7672 1-4 EEL = 163341.5050 VDWAALS = 88157.8879 EELEC = -1234830.0403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 17546.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703165.3767 EKtot = 193717.5931 EPtot = -896882.9698 BOND = 9966.4009 ANGLE = 26358.5440 DIHED = 37998.5278 1-4 NB = 12499.0456 1-4 EEL = 163293.0543 VDWAALS = 88323.9579 EELEC = -1235322.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 17547.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703168.5246 EKtot = 193773.0066 EPtot = -896941.5311 BOND = 9850.0892 ANGLE = 26311.5697 DIHED = 38043.2448 1-4 NB = 12604.5844 1-4 EEL = 163160.1138 VDWAALS = 88275.1471 EELEC = -1235186.2801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 17548.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703168.8741 EKtot = 193491.9593 EPtot = -896660.8334 BOND = 9823.2492 ANGLE = 25970.9227 DIHED = 38082.8878 1-4 NB = 12642.7209 1-4 EEL = 163378.0064 VDWAALS = 87485.2074 EELEC = -1234043.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 17549.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703171.8440 EKtot = 193669.5520 EPtot = -896841.3960 BOND = 9775.7127 ANGLE = 26165.5194 DIHED = 38061.8058 1-4 NB = 12683.8614 1-4 EEL = 163422.3573 VDWAALS = 87885.5368 EELEC = -1234836.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 17550.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703167.9207 EKtot = 193967.8608 EPtot = -897135.7814 BOND = 9883.4923 ANGLE = 26159.8357 DIHED = 38095.3092 1-4 NB = 12708.0230 1-4 EEL = 163463.2053 VDWAALS = 87808.8480 EELEC = -1235254.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 17551.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703162.8824 EKtot = 193693.8803 EPtot = -896856.7627 BOND = 9901.2264 ANGLE = 26252.7814 DIHED = 38059.7443 1-4 NB = 12633.7603 1-4 EEL = 163352.9005 VDWAALS = 87486.9886 EELEC = -1234544.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 17552.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703165.0450 EKtot = 193304.1298 EPtot = -896469.1748 BOND = 9910.0425 ANGLE = 26215.3454 DIHED = 38048.8997 1-4 NB = 12700.3725 1-4 EEL = 163483.1170 VDWAALS = 87697.9717 EELEC = -1234524.9236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 17553.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703167.5452 EKtot = 193538.8204 EPtot = -896706.3656 BOND = 9909.1941 ANGLE = 26281.6300 DIHED = 38105.0377 1-4 NB = 12692.4734 1-4 EEL = 163497.2940 VDWAALS = 87054.6715 EELEC = -1234246.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 17554.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703168.6918 EKtot = 193593.0926 EPtot = -896761.7844 BOND = 9814.1586 ANGLE = 26219.4117 DIHED = 38067.6327 1-4 NB = 12647.3316 1-4 EEL = 163497.4117 VDWAALS = 87828.7146 EELEC = -1234836.4452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 17555.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703167.9560 EKtot = 193561.0635 EPtot = -896729.0195 BOND = 9832.9947 ANGLE = 26375.1848 DIHED = 37992.5475 1-4 NB = 12722.5816 1-4 EEL = 163535.0006 VDWAALS = 87167.1938 EELEC = -1234354.5225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 17556.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703165.7508 EKtot = 193301.1583 EPtot = -896466.9091 BOND = 9896.4726 ANGLE = 26273.5958 DIHED = 38085.9325 1-4 NB = 12599.7868 1-4 EEL = 163517.6798 VDWAALS = 88602.4060 EELEC = -1235442.7826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 17557.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703165.3325 EKtot = 193515.9896 EPtot = -896681.3221 BOND = 9852.2870 ANGLE = 26241.2073 DIHED = 37981.3229 1-4 NB = 12736.9872 1-4 EEL = 163451.0892 VDWAALS = 87416.8315 EELEC = -1234361.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 17558.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703168.7304 EKtot = 193918.3298 EPtot = -897087.0602 BOND = 10158.7258 ANGLE = 26208.2681 DIHED = 37877.3511 1-4 NB = 12652.8988 1-4 EEL = 163394.8126 VDWAALS = 87895.0438 EELEC = -1235274.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 17559.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -703164.2098 EKtot = 193075.5074 EPtot = -896239.7172 BOND = 9954.8017 ANGLE = 26641.5296 DIHED = 37950.9214 1-4 NB = 12645.7083 1-4 EEL = 163322.7010 VDWAALS = 87891.1847 EELEC = -1234646.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 17560.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703171.8542 EKtot = 193533.2532 EPtot = -896705.1075 BOND = 9814.8674 ANGLE = 26049.4326 DIHED = 38033.7351 1-4 NB = 12802.9662 1-4 EEL = 163565.9231 VDWAALS = 87594.9174 EELEC = -1234566.9491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 17561.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703170.2451 EKtot = 193940.4894 EPtot = -897110.7345 BOND = 9934.6120 ANGLE = 26115.7519 DIHED = 38007.2837 1-4 NB = 12651.7833 1-4 EEL = 163288.7628 VDWAALS = 88167.9676 EELEC = -1235276.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 17562.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -703166.1726 EKtot = 193158.2878 EPtot = -896324.4604 BOND = 9971.6251 ANGLE = 26295.3097 DIHED = 38145.4883 1-4 NB = 12616.5878 1-4 EEL = 163408.0065 VDWAALS = 87981.7435 EELEC = -1234743.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 17563.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703165.1345 EKtot = 193513.3838 EPtot = -896678.5183 BOND = 10022.4070 ANGLE = 26195.0928 DIHED = 38085.3748 1-4 NB = 12623.2320 1-4 EEL = 163388.0647 VDWAALS = 87858.7624 EELEC = -1234851.4520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 17564.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703173.2232 EKtot = 193667.6743 EPtot = -896840.8975 BOND = 9869.0433 ANGLE = 25938.6393 DIHED = 37985.3431 1-4 NB = 12624.5676 1-4 EEL = 163355.1618 VDWAALS = 88649.1299 EELEC = -1235262.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 17565.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703168.1381 EKtot = 193650.0453 EPtot = -896818.1834 BOND = 9912.1256 ANGLE = 26336.2801 DIHED = 37895.5100 1-4 NB = 12692.7193 1-4 EEL = 163467.8914 VDWAALS = 88116.6055 EELEC = -1235239.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 17566.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703165.0848 EKtot = 193614.2702 EPtot = -896779.3551 BOND = 9949.1741 ANGLE = 26314.5571 DIHED = 38014.8329 1-4 NB = 12603.6597 1-4 EEL = 163435.0065 VDWAALS = 87356.0210 EELEC = -1234452.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 17567.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703166.9063 EKtot = 193520.7780 EPtot = -896687.6844 BOND = 9994.4048 ANGLE = 26147.7965 DIHED = 38042.9858 1-4 NB = 12637.5143 1-4 EEL = 163433.2513 VDWAALS = 88655.1524 EELEC = -1235598.7894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 17568.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703171.7191 EKtot = 193308.5898 EPtot = -896480.3089 BOND = 9837.3246 ANGLE = 26205.2274 DIHED = 38079.1254 1-4 NB = 12742.4047 1-4 EEL = 163545.2377 VDWAALS = 87742.2387 EELEC = -1234631.8674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 17569.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703167.0341 EKtot = 193531.3957 EPtot = -896698.4298 BOND = 9997.4012 ANGLE = 26248.1598 DIHED = 37967.1570 1-4 NB = 12508.4563 1-4 EEL = 163090.5271 VDWAALS = 87956.4547 EELEC = -1234466.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 17570.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703164.4550 EKtot = 193400.8899 EPtot = -896565.3449 BOND = 9989.2132 ANGLE = 26124.8332 DIHED = 37902.7985 1-4 NB = 12723.7232 1-4 EEL = 163530.3201 VDWAALS = 87972.2199 EELEC = -1234808.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 17571.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703164.8054 EKtot = 193496.4499 EPtot = -896661.2553 BOND = 9895.3367 ANGLE = 26363.3058 DIHED = 37998.6664 1-4 NB = 12611.8622 1-4 EEL = 163264.1108 VDWAALS = 88649.9174 EELEC = -1235444.4547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 17572.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703173.4691 EKtot = 193729.9391 EPtot = -896903.4082 BOND = 9966.9087 ANGLE = 26268.7002 DIHED = 37975.1444 1-4 NB = 12623.8029 1-4 EEL = 163349.7885 VDWAALS = 87307.6278 EELEC = -1234395.3806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 17573.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703168.8846 EKtot = 194034.4298 EPtot = -897203.3144 BOND = 9800.1649 ANGLE = 26106.6230 DIHED = 38021.5187 1-4 NB = 12650.5643 1-4 EEL = 163488.6367 VDWAALS = 88239.6481 EELEC = -1235510.4701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 17574.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703167.9413 EKtot = 193934.4136 EPtot = -897102.3549 BOND = 9954.0661 ANGLE = 26253.4269 DIHED = 37993.8742 1-4 NB = 12623.5862 1-4 EEL = 163400.8760 VDWAALS = 88422.2386 EELEC = -1235750.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 17575.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703167.5273 EKtot = 193633.2207 EPtot = -896800.7479 BOND = 9899.3653 ANGLE = 26191.1966 DIHED = 37901.4628 1-4 NB = 12712.9616 1-4 EEL = 163367.0115 VDWAALS = 88106.6406 EELEC = -1234979.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 17576.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703166.7046 EKtot = 193248.3206 EPtot = -896415.0252 BOND = 9875.4596 ANGLE = 26172.2959 DIHED = 38096.0330 1-4 NB = 12720.7999 1-4 EEL = 163411.0888 VDWAALS = 88337.8449 EELEC = -1235028.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 17577.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -703166.6529 EKtot = 193267.1568 EPtot = -896433.8097 BOND = 9937.2730 ANGLE = 26207.3825 DIHED = 38126.8473 1-4 NB = 12639.9521 1-4 EEL = 163370.9586 VDWAALS = 87929.5943 EELEC = -1234645.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 17578.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703167.5960 EKtot = 193706.4269 EPtot = -896874.0229 BOND = 9904.8945 ANGLE = 26391.4014 DIHED = 38044.3080 1-4 NB = 12549.5083 1-4 EEL = 163400.4882 VDWAALS = 88345.1199 EELEC = -1235509.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 17579.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -703164.7058 EKtot = 193343.1335 EPtot = -896507.8393 BOND = 9966.2646 ANGLE = 26293.3365 DIHED = 38016.8434 1-4 NB = 12719.4565 1-4 EEL = 163465.0693 VDWAALS = 88197.1067 EELEC = -1235165.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 17580.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703167.9845 EKtot = 193625.1355 EPtot = -896793.1201 BOND = 9845.8205 ANGLE = 26258.7400 DIHED = 38025.2394 1-4 NB = 12593.6723 1-4 EEL = 163414.2994 VDWAALS = 88305.3731 EELEC = -1235236.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 17581.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703168.6499 EKtot = 194011.5278 EPtot = -897180.1777 BOND = 9944.8813 ANGLE = 26114.0362 DIHED = 38126.1134 1-4 NB = 12672.4055 1-4 EEL = 163280.6151 VDWAALS = 88143.4194 EELEC = -1235461.6487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 17582.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703167.0338 EKtot = 193573.2039 EPtot = -896740.2378 BOND = 10010.1325 ANGLE = 26316.4265 DIHED = 37909.0706 1-4 NB = 12699.3742 1-4 EEL = 163200.1875 VDWAALS = 88089.9983 EELEC = -1234965.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 17583.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703166.3255 EKtot = 193318.7816 EPtot = -896485.1071 BOND = 9907.7138 ANGLE = 26440.2537 DIHED = 38073.5848 1-4 NB = 12662.7614 1-4 EEL = 163302.7280 VDWAALS = 88354.9667 EELEC = -1235227.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 17584.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703166.7499 EKtot = 193365.6973 EPtot = -896532.4472 BOND = 10145.9975 ANGLE = 26431.7630 DIHED = 38020.6869 1-4 NB = 12552.3764 1-4 EEL = 162998.6640 VDWAALS = 87615.3791 EELEC = -1234297.3140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 17585.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -703163.6252 EKtot = 193121.0110 EPtot = -896284.6362 BOND = 9956.6901 ANGLE = 26366.4441 DIHED = 38058.2212 1-4 NB = 12642.9869 1-4 EEL = 163389.1827 VDWAALS = 88174.4807 EELEC = -1234872.6419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 17586.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703171.8272 EKtot = 193989.0976 EPtot = -897160.9248 BOND = 9964.2304 ANGLE = 26130.8380 DIHED = 38092.1017 1-4 NB = 12669.7113 1-4 EEL = 163443.5936 VDWAALS = 88305.7215 EELEC = -1235767.1213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 17587.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703170.2494 EKtot = 193643.6388 EPtot = -896813.8883 BOND = 9885.4149 ANGLE = 26274.2300 DIHED = 38090.7499 1-4 NB = 12674.6188 1-4 EEL = 163315.1158 VDWAALS = 88051.5861 EELEC = -1235105.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 17588.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703167.4211 EKtot = 193556.8494 EPtot = -896724.2705 BOND = 9980.7220 ANGLE = 26364.6711 DIHED = 38078.2705 1-4 NB = 12622.5478 1-4 EEL = 163267.8207 VDWAALS = 88994.3700 EELEC = -1236032.6725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 17589.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -703166.4371 EKtot = 193920.4754 EPtot = -897086.9125 BOND = 10083.9007 ANGLE = 26315.3276 DIHED = 38034.3314 1-4 NB = 12606.1419 1-4 EEL = 163386.2310 VDWAALS = 87489.4775 EELEC = -1235002.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 17590.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703162.2141 EKtot = 193368.7747 EPtot = -896530.9888 BOND = 10099.9131 ANGLE = 26167.3654 DIHED = 38059.5291 1-4 NB = 12680.9901 1-4 EEL = 163354.3275 VDWAALS = 87765.3283 EELEC = -1234658.4423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 17591.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -703160.9723 EKtot = 193216.3735 EPtot = -896377.3458 BOND = 9943.5545 ANGLE = 26365.9082 DIHED = 38023.6061 1-4 NB = 12709.3635 1-4 EEL = 163369.8510 VDWAALS = 87250.1030 EELEC = -1234039.7321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 17592.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703166.7384 EKtot = 193758.3070 EPtot = -896925.0455 BOND = 9974.4446 ANGLE = 25970.4576 DIHED = 38085.8172 1-4 NB = 12692.8837 1-4 EEL = 163381.4307 VDWAALS = 88398.8779 EELEC = -1235428.9571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 17593.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703167.9459 EKtot = 193600.5244 EPtot = -896768.4702 BOND = 10001.7677 ANGLE = 26313.9778 DIHED = 38075.1159 1-4 NB = 12611.3233 1-4 EEL = 163172.0225 VDWAALS = 87600.0860 EELEC = -1234542.7634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 17594.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703164.8213 EKtot = 193684.8926 EPtot = -896849.7139 BOND = 10050.6644 ANGLE = 26222.9147 DIHED = 37992.6974 1-4 NB = 12629.8230 1-4 EEL = 163281.7261 VDWAALS = 88657.9942 EELEC = -1235685.5337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 17595.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703167.6145 EKtot = 193734.1253 EPtot = -896901.7398 BOND = 9926.2320 ANGLE = 26329.8281 DIHED = 37952.4706 1-4 NB = 12695.1859 1-4 EEL = 163193.1227 VDWAALS = 87839.1080 EELEC = -1234837.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 17596.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703169.2252 EKtot = 193913.8122 EPtot = -897083.0374 BOND = 9870.3840 ANGLE = 26277.6372 DIHED = 37880.7295 1-4 NB = 12609.6816 1-4 EEL = 163439.5488 VDWAALS = 88815.2309 EELEC = -1235976.2494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 17597.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703167.4210 EKtot = 193790.6153 EPtot = -896958.0363 BOND = 9914.4048 ANGLE = 26344.1888 DIHED = 38000.4262 1-4 NB = 12692.2225 1-4 EEL = 163284.6603 VDWAALS = 88075.8148 EELEC = -1235269.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 17598.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703166.2232 EKtot = 193857.1294 EPtot = -897023.3526 BOND = 10005.0154 ANGLE = 26311.5019 DIHED = 38142.3740 1-4 NB = 12674.8431 1-4 EEL = 163356.9042 VDWAALS = 88004.5622 EELEC = -1235518.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 17599.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703165.6304 EKtot = 194033.9160 EPtot = -897199.5464 BOND = 10071.3229 ANGLE = 26245.8374 DIHED = 38016.6739 1-4 NB = 12644.6461 1-4 EEL = 163313.1055 VDWAALS = 89028.6301 EELEC = -1236519.7624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 17600.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -703170.2576 EKtot = 194203.0374 EPtot = -897373.2950 BOND = 9875.4295 ANGLE = 26314.0440 DIHED = 38051.8659 1-4 NB = 12717.2032 1-4 EEL = 163283.1670 VDWAALS = 88660.2979 EELEC = -1236275.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 17601.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -703167.4011 EKtot = 193151.7345 EPtot = -896319.1356 BOND = 10014.6197 ANGLE = 26407.2778 DIHED = 37996.8440 1-4 NB = 12606.0902 1-4 EEL = 163031.4185 VDWAALS = 87178.1736 EELEC = -1233553.5593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 17602.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -703164.7188 EKtot = 193024.3998 EPtot = -896189.1186 BOND = 10084.8552 ANGLE = 26275.5697 DIHED = 38086.7978 1-4 NB = 12602.6480 1-4 EEL = 163276.0932 VDWAALS = 88746.7872 EELEC = -1235261.8697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 17603.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703166.4298 EKtot = 193365.0209 EPtot = -896531.4506 BOND = 9931.4533 ANGLE = 26321.2485 DIHED = 38087.3442 1-4 NB = 12595.0192 1-4 EEL = 163313.4424 VDWAALS = 88767.6696 EELEC = -1235547.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 17604.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703167.0312 EKtot = 193621.2223 EPtot = -896788.2535 BOND = 10016.6689 ANGLE = 26405.5838 DIHED = 38113.4780 1-4 NB = 12642.9009 1-4 EEL = 163113.1549 VDWAALS = 88308.7841 EELEC = -1235388.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 17605.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703167.8998 EKtot = 193591.3719 EPtot = -896759.2717 BOND = 9894.3090 ANGLE = 26227.2268 DIHED = 38015.4298 1-4 NB = 12682.7956 1-4 EEL = 163227.8565 VDWAALS = 87641.8614 EELEC = -1234448.7508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 17606.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703163.9690 EKtot = 193233.0432 EPtot = -896397.0121 BOND = 9877.7617 ANGLE = 26299.2448 DIHED = 38039.2273 1-4 NB = 12678.1425 1-4 EEL = 163296.9657 VDWAALS = 88662.4753 EELEC = -1235250.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 17607.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703166.8310 EKtot = 193590.8477 EPtot = -896757.6787 BOND = 9995.8802 ANGLE = 26317.8443 DIHED = 38114.8510 1-4 NB = 12603.4528 1-4 EEL = 163050.3236 VDWAALS = 87943.8212 EELEC = -1234783.8517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 17608.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703170.3565 EKtot = 193552.4859 EPtot = -896722.8424 BOND = 9757.9778 ANGLE = 26106.8994 DIHED = 38059.3263 1-4 NB = 12583.3905 1-4 EEL = 163202.9664 VDWAALS = 87763.1464 EELEC = -1234196.5492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 17609.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703167.6874 EKtot = 193705.9782 EPtot = -896873.6656 BOND = 9946.5211 ANGLE = 26327.9071 DIHED = 38083.3165 1-4 NB = 12577.1026 1-4 EEL = 163110.2077 VDWAALS = 87469.9929 EELEC = -1234388.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 17610.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703168.9748 EKtot = 193469.7820 EPtot = -896638.7567 BOND = 9891.5193 ANGLE = 26304.7646 DIHED = 37993.2844 1-4 NB = 12706.4693 1-4 EEL = 163249.8322 VDWAALS = 88356.6905 EELEC = -1235141.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 17611.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703162.3924 EKtot = 193433.4790 EPtot = -896595.8714 BOND = 10019.7090 ANGLE = 26461.7593 DIHED = 38042.6178 1-4 NB = 12515.0231 1-4 EEL = 163104.9060 VDWAALS = 88433.4171 EELEC = -1235173.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 17612.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703166.3052 EKtot = 193663.0704 EPtot = -896829.3756 BOND = 10045.0073 ANGLE = 26106.6476 DIHED = 38045.0904 1-4 NB = 12674.6224 1-4 EEL = 163367.4431 VDWAALS = 87325.5273 EELEC = -1234393.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 17613.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703167.2022 EKtot = 193429.0102 EPtot = -896596.2124 BOND = 9933.1022 ANGLE = 26315.6912 DIHED = 38125.6645 1-4 NB = 12679.1449 1-4 EEL = 163311.2008 VDWAALS = 87515.6953 EELEC = -1234476.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 17614.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703165.8695 EKtot = 193695.7397 EPtot = -896861.6091 BOND = 9930.4809 ANGLE = 26247.3750 DIHED = 37972.5011 1-4 NB = 12632.2826 1-4 EEL = 163358.9724 VDWAALS = 87797.3958 EELEC = -1234800.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 17615.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703167.3749 EKtot = 193549.7046 EPtot = -896717.0795 BOND = 9954.1115 ANGLE = 26343.0156 DIHED = 37961.7135 1-4 NB = 12621.7903 1-4 EEL = 163436.3279 VDWAALS = 88009.4623 EELEC = -1235043.5007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 17616.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703166.2431 EKtot = 193396.6383 EPtot = -896562.8814 BOND = 9981.8152 ANGLE = 26206.0418 DIHED = 37998.3948 1-4 NB = 12652.3745 1-4 EEL = 163242.2595 VDWAALS = 88537.5591 EELEC = -1235181.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 17617.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703167.1482 EKtot = 193371.8345 EPtot = -896538.9826 BOND = 9912.6668 ANGLE = 26254.6185 DIHED = 37991.5103 1-4 NB = 12642.3902 1-4 EEL = 163391.0652 VDWAALS = 87691.3442 EELEC = -1234422.5780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 17618.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703164.3648 EKtot = 193639.3282 EPtot = -896803.6930 BOND = 9897.0002 ANGLE = 26244.1774 DIHED = 37973.0644 1-4 NB = 12648.8045 1-4 EEL = 163411.4480 VDWAALS = 88305.2920 EELEC = -1235283.4795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 17619.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703168.7577 EKtot = 193816.3207 EPtot = -896985.0784 BOND = 9950.2450 ANGLE = 26311.3443 DIHED = 38044.6178 1-4 NB = 12729.0597 1-4 EEL = 163390.0876 VDWAALS = 88030.8046 EELEC = -1235441.2374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 17620.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703162.0780 EKtot = 193364.9154 EPtot = -896526.9935 BOND = 9970.5648 ANGLE = 26243.1039 DIHED = 38016.3522 1-4 NB = 12576.1165 1-4 EEL = 163304.1492 VDWAALS = 87703.5490 EELEC = -1234340.8291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 17621.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -703167.7308 EKtot = 192986.4564 EPtot = -896154.1872 BOND = 9891.8224 ANGLE = 26061.4474 DIHED = 37978.3222 1-4 NB = 12649.5047 1-4 EEL = 163332.8036 VDWAALS = 88294.1174 EELEC = -1234362.2049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 17622.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -703163.4145 EKtot = 193191.9405 EPtot = -896355.3551 BOND = 9866.0060 ANGLE = 26447.1032 DIHED = 38028.3936 1-4 NB = 12662.3838 1-4 EEL = 163292.1225 VDWAALS = 87620.2803 EELEC = -1234271.6445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 17623.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -703166.0336 EKtot = 194156.9505 EPtot = -897322.9841 BOND = 9886.8361 ANGLE = 26485.6952 DIHED = 37981.4933 1-4 NB = 12651.8829 1-4 EEL = 163163.7681 VDWAALS = 88445.8448 EELEC = -1235938.5046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 17624.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703165.8532 EKtot = 193856.7387 EPtot = -897022.5918 BOND = 9958.5726 ANGLE = 26112.3182 DIHED = 37947.5438 1-4 NB = 12726.2438 1-4 EEL = 163418.7295 VDWAALS = 88314.9643 EELEC = -1235500.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 17625.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703164.7896 EKtot = 193905.2485 EPtot = -897070.0381 BOND = 9781.6311 ANGLE = 26267.6359 DIHED = 38078.2522 1-4 NB = 12623.9798 1-4 EEL = 163434.2506 VDWAALS = 87984.6193 EELEC = -1235240.4069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 17626.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703165.3515 EKtot = 193869.4404 EPtot = -897034.7920 BOND = 10084.7796 ANGLE = 26262.7236 DIHED = 38036.4616 1-4 NB = 12628.5100 1-4 EEL = 163325.8321 VDWAALS = 88347.4966 EELEC = -1235720.5954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 17627.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703165.0152 EKtot = 193611.4150 EPtot = -896776.4302 BOND = 9834.6525 ANGLE = 26129.0791 DIHED = 37983.0120 1-4 NB = 12787.0689 1-4 EEL = 163480.9990 VDWAALS = 87545.4695 EELEC = -1234536.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 17628.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703165.8493 EKtot = 193646.9560 EPtot = -896812.8053 BOND = 10023.2276 ANGLE = 26116.4378 DIHED = 37916.4206 1-4 NB = 12642.6280 1-4 EEL = 163209.4668 VDWAALS = 87999.2132 EELEC = -1234720.1993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 17629.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703163.9409 EKtot = 193329.6684 EPtot = -896493.6093 BOND = 9983.4639 ANGLE = 26153.3801 DIHED = 38107.1713 1-4 NB = 12696.7938 1-4 EEL = 163319.5710 VDWAALS = 87645.3090 EELEC = -1234399.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 17630.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703164.0454 EKtot = 193722.1208 EPtot = -896886.1661 BOND = 9964.8611 ANGLE = 26248.9724 DIHED = 38079.8359 1-4 NB = 12650.5499 1-4 EEL = 163235.3869 VDWAALS = 88057.7362 EELEC = -1235123.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 17631.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703161.4312 EKtot = 193358.9239 EPtot = -896520.3551 BOND = 9964.3291 ANGLE = 26288.8775 DIHED = 38064.1655 1-4 NB = 12656.2758 1-4 EEL = 163412.9991 VDWAALS = 87889.3533 EELEC = -1234796.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 17632.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703164.0259 EKtot = 193525.1809 EPtot = -896689.2068 BOND = 10035.4894 ANGLE = 26225.0930 DIHED = 37989.5667 1-4 NB = 12650.8822 1-4 EEL = 163444.9933 VDWAALS = 88599.7472 EELEC = -1235634.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 17633.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703163.5077 EKtot = 193286.1934 EPtot = -896449.7010 BOND = 10051.5274 ANGLE = 26046.7087 DIHED = 37971.7627 1-4 NB = 12641.9806 1-4 EEL = 163174.3258 VDWAALS = 87743.4919 EELEC = -1234079.4981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 17634.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -703168.2437 EKtot = 194111.9373 EPtot = -897280.1810 BOND = 9841.9182 ANGLE = 26120.2293 DIHED = 38069.1000 1-4 NB = 12578.8526 1-4 EEL = 163205.1472 VDWAALS = 88058.0512 EELEC = -1235153.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 17635.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703165.1722 EKtot = 193514.7871 EPtot = -896679.9593 BOND = 10082.9291 ANGLE = 26108.0725 DIHED = 37975.7505 1-4 NB = 12648.7260 1-4 EEL = 163039.2125 VDWAALS = 88066.3663 EELEC = -1234601.0161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 17636.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703166.7459 EKtot = 193765.7839 EPtot = -896932.5298 BOND = 9831.4817 ANGLE = 26234.2346 DIHED = 38075.3764 1-4 NB = 12629.6333 1-4 EEL = 163362.6202 VDWAALS = 87512.9703 EELEC = -1234578.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 17637.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703166.4833 EKtot = 193821.6287 EPtot = -896988.1120 BOND = 9864.3876 ANGLE = 26110.8622 DIHED = 38187.0692 1-4 NB = 12729.5406 1-4 EEL = 163342.2588 VDWAALS = 88700.2916 EELEC = -1235922.5221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 17638.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703167.0678 EKtot = 193971.2807 EPtot = -897138.3485 BOND = 9874.8432 ANGLE = 26122.3977 DIHED = 38105.8047 1-4 NB = 12611.7902 1-4 EEL = 163215.0153 VDWAALS = 88051.4255 EELEC = -1235119.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 17639.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703163.6004 EKtot = 193231.8418 EPtot = -896395.4421 BOND = 9980.8405 ANGLE = 26186.2714 DIHED = 37960.6928 1-4 NB = 12616.2131 1-4 EEL = 163303.3703 VDWAALS = 88524.3732 EELEC = -1234967.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 17640.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703162.3142 EKtot = 193385.0323 EPtot = -896547.3465 BOND = 9878.5446 ANGLE = 26161.4863 DIHED = 38078.1934 1-4 NB = 12673.8034 1-4 EEL = 163450.8555 VDWAALS = 87698.6288 EELEC = -1234488.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 17641.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -703164.5511 EKtot = 194204.6495 EPtot = -897369.2005 BOND = 10051.6194 ANGLE = 25900.5676 DIHED = 38021.1104 1-4 NB = 12664.9072 1-4 EEL = 163372.1972 VDWAALS = 87951.0001 EELEC = -1235330.6024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 17642.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703168.2168 EKtot = 193871.0406 EPtot = -897039.2574 BOND = 9932.9728 ANGLE = 26113.8310 DIHED = 37960.6093 1-4 NB = 12687.3949 1-4 EEL = 163393.7439 VDWAALS = 88151.0938 EELEC = -1235278.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 17643.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703165.0043 EKtot = 193276.8548 EPtot = -896441.8592 BOND = 9805.9428 ANGLE = 26308.5647 DIHED = 38039.4520 1-4 NB = 12646.8028 1-4 EEL = 163043.4818 VDWAALS = 87648.3738 EELEC = -1233934.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 17644.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -703165.7466 EKtot = 194044.2694 EPtot = -897210.0160 BOND = 9733.2773 ANGLE = 26107.6678 DIHED = 38009.4802 1-4 NB = 12548.2381 1-4 EEL = 163381.8764 VDWAALS = 88330.8209 EELEC = -1235321.3769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 17645.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703166.9108 EKtot = 193571.6233 EPtot = -896738.5341 BOND = 9894.9980 ANGLE = 26134.8189 DIHED = 37997.5354 1-4 NB = 12607.4781 1-4 EEL = 163327.6504 VDWAALS = 87464.1441 EELEC = -1234165.1589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 17646.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703163.0918 EKtot = 193478.0291 EPtot = -896641.1209 BOND = 9890.6949 ANGLE = 26229.7487 DIHED = 37957.4263 1-4 NB = 12644.7895 1-4 EEL = 163200.4122 VDWAALS = 88228.6116 EELEC = -1234792.8041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 17647.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703162.6141 EKtot = 193892.7076 EPtot = -897055.3217 BOND = 9909.4536 ANGLE = 26128.8111 DIHED = 38040.4978 1-4 NB = 12609.6720 1-4 EEL = 163211.5521 VDWAALS = 87892.3269 EELEC = -1234847.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 17648.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703162.9091 EKtot = 193465.9928 EPtot = -896628.9020 BOND = 9897.1456 ANGLE = 26028.3236 DIHED = 37918.6566 1-4 NB = 12753.6529 1-4 EEL = 163501.6814 VDWAALS = 88170.5428 EELEC = -1234898.9047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 17649.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703162.1631 EKtot = 193329.4471 EPtot = -896491.6102 BOND = 9864.2689 ANGLE = 26214.5942 DIHED = 37869.3538 1-4 NB = 12650.7365 1-4 EEL = 163447.7477 VDWAALS = 87900.4759 EELEC = -1234438.7872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 17650.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703161.2552 EKtot = 193526.8273 EPtot = -896688.0825 BOND = 9899.4588 ANGLE = 26309.7282 DIHED = 38022.7738 1-4 NB = 12566.5242 1-4 EEL = 163117.7027 VDWAALS = 87187.7617 EELEC = -1233792.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 17651.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703163.1069 EKtot = 193494.2664 EPtot = -896657.3733 BOND = 10029.3195 ANGLE = 26081.0804 DIHED = 37959.6343 1-4 NB = 12622.4692 1-4 EEL = 163262.7393 VDWAALS = 86991.8354 EELEC = -1233604.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 17652.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703168.4986 EKtot = 193794.7932 EPtot = -896963.2918 BOND = 9812.0288 ANGLE = 26258.4720 DIHED = 38024.8050 1-4 NB = 12657.0217 1-4 EEL = 163324.6295 VDWAALS = 87735.1568 EELEC = -1234775.4056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 17653.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703168.1917 EKtot = 193640.5312 EPtot = -896808.7228 BOND = 9883.3608 ANGLE = 26118.0553 DIHED = 37996.9243 1-4 NB = 12592.4636 1-4 EEL = 163193.9926 VDWAALS = 89094.9265 EELEC = -1235688.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 17654.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703168.9421 EKtot = 193594.1618 EPtot = -896763.1039 BOND = 9936.8246 ANGLE = 26251.1539 DIHED = 38003.3120 1-4 NB = 12621.3553 1-4 EEL = 163383.7873 VDWAALS = 89179.9697 EELEC = -1236139.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 17655.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703167.3754 EKtot = 193606.2457 EPtot = -896773.6210 BOND = 9854.6015 ANGLE = 26220.9456 DIHED = 38018.0528 1-4 NB = 12665.4761 1-4 EEL = 163369.3174 VDWAALS = 87561.8092 EELEC = -1234463.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 17656.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703166.5890 EKtot = 193536.9480 EPtot = -896703.5370 BOND = 9892.6301 ANGLE = 26095.0125 DIHED = 37998.6367 1-4 NB = 12704.1523 1-4 EEL = 163473.4340 VDWAALS = 87859.3787 EELEC = -1234726.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 17657.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703168.6298 EKtot = 194100.9003 EPtot = -897269.5300 BOND = 9933.9630 ANGLE = 26124.7573 DIHED = 38160.4148 1-4 NB = 12606.5183 1-4 EEL = 163247.2114 VDWAALS = 88464.4291 EELEC = -1235806.8239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 17658.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703168.7425 EKtot = 193608.2165 EPtot = -896776.9590 BOND = 9945.1625 ANGLE = 26166.0692 DIHED = 38112.8821 1-4 NB = 12608.7531 1-4 EEL = 163105.3376 VDWAALS = 88199.3903 EELEC = -1234914.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 17659.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703169.2225 EKtot = 193883.7038 EPtot = -897052.9263 BOND = 9768.5739 ANGLE = 26297.9411 DIHED = 38148.2221 1-4 NB = 12522.3635 1-4 EEL = 163344.1392 VDWAALS = 87410.6889 EELEC = -1234544.8550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 17660.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703168.2715 EKtot = 193654.6443 EPtot = -896822.9158 BOND = 9786.7919 ANGLE = 26350.8605 DIHED = 38057.3884 1-4 NB = 12684.2284 1-4 EEL = 163134.9018 VDWAALS = 88288.1704 EELEC = -1235125.2572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 17661.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703164.1922 EKtot = 193875.6210 EPtot = -897039.8132 BOND = 9906.4550 ANGLE = 26050.2437 DIHED = 38022.5320 1-4 NB = 12628.9645 1-4 EEL = 163192.2196 VDWAALS = 88055.3580 EELEC = -1234895.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 17662.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703166.5376 EKtot = 193612.5893 EPtot = -896779.1269 BOND = 9874.6183 ANGLE = 26368.9416 DIHED = 37959.9861 1-4 NB = 12682.4242 1-4 EEL = 163232.1189 VDWAALS = 88167.0982 EELEC = -1235064.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 17663.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703164.8881 EKtot = 193852.8316 EPtot = -897017.7197 BOND = 10009.4690 ANGLE = 26113.1704 DIHED = 38083.1869 1-4 NB = 12707.4771 1-4 EEL = 163245.8004 VDWAALS = 88559.8976 EELEC = -1235736.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 17664.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703165.2771 EKtot = 193447.8112 EPtot = -896613.0883 BOND = 9948.9456 ANGLE = 26060.6560 DIHED = 38042.3159 1-4 NB = 12659.8164 1-4 EEL = 163305.4987 VDWAALS = 88125.1944 EELEC = -1234755.5153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 17665.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703166.6493 EKtot = 193716.2756 EPtot = -896882.9249 BOND = 9911.9499 ANGLE = 26089.4819 DIHED = 37983.0727 1-4 NB = 12648.0529 1-4 EEL = 163291.5031 VDWAALS = 88209.8515 EELEC = -1235016.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 17666.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703165.2343 EKtot = 193530.0369 EPtot = -896695.2712 BOND = 10026.6993 ANGLE = 26330.7231 DIHED = 37935.4752 1-4 NB = 12586.9931 1-4 EEL = 163092.1912 VDWAALS = 88136.5923 EELEC = -1234803.9453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 17667.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703167.3576 EKtot = 193742.9181 EPtot = -896910.2757 BOND = 9957.2814 ANGLE = 26215.0942 DIHED = 38011.2975 1-4 NB = 12627.2600 1-4 EEL = 163069.9041 VDWAALS = 87991.5304 EELEC = -1234782.6434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 17668.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703166.3016 EKtot = 193614.4898 EPtot = -896780.7914 BOND = 9915.5832 ANGLE = 26223.3598 DIHED = 38092.9429 1-4 NB = 12740.7473 1-4 EEL = 163184.3735 VDWAALS = 88899.6801 EELEC = -1235837.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 17669.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703167.8916 EKtot = 193680.4865 EPtot = -896848.3782 BOND = 9963.3856 ANGLE = 26257.1038 DIHED = 37932.5907 1-4 NB = 12632.3588 1-4 EEL = 163229.1824 VDWAALS = 88803.9995 EELEC = -1235666.9988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 17670.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703168.9677 EKtot = 193938.9466 EPtot = -897107.9143 BOND = 10009.8652 ANGLE = 25933.1348 DIHED = 38017.2800 1-4 NB = 12723.5668 1-4 EEL = 163244.9030 VDWAALS = 87858.2933 EELEC = -1234894.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 17671.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703170.0180 EKtot = 193793.5301 EPtot = -896963.5481 BOND = 9975.5326 ANGLE = 26068.0382 DIHED = 37996.0871 1-4 NB = 12675.9483 1-4 EEL = 163344.5732 VDWAALS = 87378.4565 EELEC = -1234402.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 17672.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703167.7753 EKtot = 193779.4270 EPtot = -896947.2023 BOND = 9935.9290 ANGLE = 26054.7836 DIHED = 38063.1148 1-4 NB = 12550.5672 1-4 EEL = 163325.4326 VDWAALS = 88190.1250 EELEC = -1235067.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 17673.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703168.1753 EKtot = 193727.5652 EPtot = -896895.7405 BOND = 9984.6761 ANGLE = 26144.1127 DIHED = 38018.0648 1-4 NB = 12640.1662 1-4 EEL = 163185.4161 VDWAALS = 87527.6943 EELEC = -1234395.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 17674.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -703165.2792 EKtot = 193097.2847 EPtot = -896262.5639 BOND = 9940.9163 ANGLE = 26440.2508 DIHED = 38057.0367 1-4 NB = 12642.3537 1-4 EEL = 163347.9657 VDWAALS = 88656.5625 EELEC = -1235347.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 17675.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703168.6891 EKtot = 193865.2449 EPtot = -897033.9340 BOND = 10096.1842 ANGLE = 26152.9461 DIHED = 38093.8803 1-4 NB = 12683.8254 1-4 EEL = 163221.5577 VDWAALS = 88643.7830 EELEC = -1235926.1107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 17676.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703164.1939 EKtot = 193518.4413 EPtot = -896682.6352 BOND = 10043.1507 ANGLE = 26317.0520 DIHED = 38006.7516 1-4 NB = 12650.4916 1-4 EEL = 163123.5780 VDWAALS = 87764.1416 EELEC = -1234587.8008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 17677.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703167.1031 EKtot = 193418.7023 EPtot = -896585.8054 BOND = 9919.6512 ANGLE = 26158.4591 DIHED = 38084.4435 1-4 NB = 12633.1431 1-4 EEL = 163341.1086 VDWAALS = 87976.2321 EELEC = -1234698.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 17678.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703167.2193 EKtot = 193848.7722 EPtot = -897015.9915 BOND = 9864.1434 ANGLE = 26302.7225 DIHED = 38049.2841 1-4 NB = 12603.5232 1-4 EEL = 163354.1782 VDWAALS = 88500.5970 EELEC = -1235690.4398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 17679.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703170.1033 EKtot = 193802.0607 EPtot = -896972.1640 BOND = 10021.6085 ANGLE = 26151.3409 DIHED = 37965.3167 1-4 NB = 12692.3934 1-4 EEL = 163266.8660 VDWAALS = 88409.6953 EELEC = -1235479.3848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 17680.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703161.7369 EKtot = 193504.4307 EPtot = -896666.1675 BOND = 10034.1473 ANGLE = 26320.0678 DIHED = 38043.7849 1-4 NB = 12645.7567 1-4 EEL = 163312.1386 VDWAALS = 88276.0613 EELEC = -1235298.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 17681.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703164.6423 EKtot = 193593.8799 EPtot = -896758.5222 BOND = 10014.3405 ANGLE = 26329.9986 DIHED = 37914.5577 1-4 NB = 12645.2288 1-4 EEL = 163166.0015 VDWAALS = 88799.7371 EELEC = -1235628.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 17682.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -703163.2339 EKtot = 193293.1147 EPtot = -896456.3486 BOND = 9894.0634 ANGLE = 26329.2792 DIHED = 38117.2672 1-4 NB = 12711.8682 1-4 EEL = 163375.3132 VDWAALS = 88172.9820 EELEC = -1235057.1218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 17683.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703163.8619 EKtot = 193803.8181 EPtot = -896967.6801 BOND = 10046.7748 ANGLE = 26267.6602 DIHED = 38043.1326 1-4 NB = 12604.0139 1-4 EEL = 163059.1469 VDWAALS = 88960.9567 EELEC = -1235949.3653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 17684.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703165.3565 EKtot = 193964.0610 EPtot = -897129.4175 BOND = 9831.1652 ANGLE = 26267.6993 DIHED = 38000.3208 1-4 NB = 12520.8743 1-4 EEL = 163260.5409 VDWAALS = 87548.7569 EELEC = -1234558.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 17685.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703167.5721 EKtot = 193345.0901 EPtot = -896512.6623 BOND = 9936.5638 ANGLE = 26289.6365 DIHED = 38105.3795 1-4 NB = 12667.7002 1-4 EEL = 163186.0274 VDWAALS = 88388.8016 EELEC = -1235086.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 17686.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703164.7309 EKtot = 193481.7221 EPtot = -896646.4530 BOND = 9994.0929 ANGLE = 26488.3570 DIHED = 38014.9480 1-4 NB = 12623.3105 1-4 EEL = 163110.9247 VDWAALS = 88757.1546 EELEC = -1235635.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 17687.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703163.0640 EKtot = 193797.2109 EPtot = -896960.2749 BOND = 9951.3450 ANGLE = 26276.9951 DIHED = 37989.2133 1-4 NB = 12705.5628 1-4 EEL = 163177.6901 VDWAALS = 87210.6019 EELEC = -1234271.6831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 17688.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703165.2932 EKtot = 193608.6738 EPtot = -896773.9669 BOND = 9906.1907 ANGLE = 26085.6864 DIHED = 37973.0181 1-4 NB = 12649.9331 1-4 EEL = 163134.2221 VDWAALS = 87990.3369 EELEC = -1234513.3541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 17689.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703168.2552 EKtot = 193810.5338 EPtot = -896978.7890 BOND = 9872.5101 ANGLE = 26119.0447 DIHED = 38139.4080 1-4 NB = 12680.5560 1-4 EEL = 163365.3413 VDWAALS = 87590.5952 EELEC = -1234746.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 17690.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -703165.6667 EKtot = 192923.3094 EPtot = -896088.9760 BOND = 9718.3267 ANGLE = 26379.5181 DIHED = 38114.2703 1-4 NB = 12740.0472 1-4 EEL = 163400.4854 VDWAALS = 88166.5050 EELEC = -1234608.1287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 17691.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703167.4013 EKtot = 193530.1862 EPtot = -896697.5875 BOND = 9869.2329 ANGLE = 26229.5255 DIHED = 38036.4887 1-4 NB = 12611.9102 1-4 EEL = 163249.8839 VDWAALS = 87346.7667 EELEC = -1234041.3954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 17692.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703167.0436 EKtot = 193792.6497 EPtot = -896959.6933 BOND = 10061.0305 ANGLE = 26127.1040 DIHED = 37884.7606 1-4 NB = 12646.3539 1-4 EEL = 163419.6515 VDWAALS = 88394.5304 EELEC = -1235493.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 17693.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703166.8746 EKtot = 193270.1287 EPtot = -896437.0033 BOND = 10045.8087 ANGLE = 26313.3242 DIHED = 38023.6472 1-4 NB = 12643.4578 1-4 EEL = 163082.1677 VDWAALS = 88101.0783 EELEC = -1234646.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 17694.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -703161.6422 EKtot = 193088.4941 EPtot = -896250.1363 BOND = 9972.4754 ANGLE = 26432.5790 DIHED = 38109.6046 1-4 NB = 12603.5321 1-4 EEL = 163124.1120 VDWAALS = 88012.0374 EELEC = -1234504.4769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 17695.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703172.9898 EKtot = 193718.8348 EPtot = -896891.8246 BOND = 9855.1250 ANGLE = 26249.1852 DIHED = 38119.3374 1-4 NB = 12576.4358 1-4 EEL = 163218.8840 VDWAALS = 88047.9415 EELEC = -1234958.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 17696.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703169.2078 EKtot = 193949.0347 EPtot = -897118.2425 BOND = 9883.5266 ANGLE = 26389.3901 DIHED = 38055.2758 1-4 NB = 12581.5716 1-4 EEL = 163357.8916 VDWAALS = 87655.2333 EELEC = -1235041.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 17697.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703166.6755 EKtot = 193235.4672 EPtot = -896402.1427 BOND = 9971.4651 ANGLE = 26252.9602 DIHED = 38106.3892 1-4 NB = 12660.9796 1-4 EEL = 163228.1733 VDWAALS = 88443.6678 EELEC = -1235065.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 17698.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703165.6397 EKtot = 193328.8215 EPtot = -896494.4612 BOND = 9991.2037 ANGLE = 26302.9989 DIHED = 38087.0321 1-4 NB = 12628.2837 1-4 EEL = 163222.7010 VDWAALS = 87700.5247 EELEC = -1234427.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 17699.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703166.5094 EKtot = 193452.2695 EPtot = -896618.7789 BOND = 9967.2500 ANGLE = 26427.8773 DIHED = 38078.8722 1-4 NB = 12638.3338 1-4 EEL = 163311.7966 VDWAALS = 88481.6613 EELEC = -1235524.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 17700.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703170.2618 EKtot = 193912.4801 EPtot = -897082.7419 BOND = 10001.0597 ANGLE = 26288.8468 DIHED = 38079.9310 1-4 NB = 12647.4130 1-4 EEL = 163308.1878 VDWAALS = 87647.0593 EELEC = -1235055.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 17701.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703166.7444 EKtot = 193707.8652 EPtot = -896874.6096 BOND = 10012.6839 ANGLE = 26457.9403 DIHED = 38073.3443 1-4 NB = 12506.2994 1-4 EEL = 163118.2365 VDWAALS = 88260.9575 EELEC = -1235304.0714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 17702.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703166.2171 EKtot = 193271.0868 EPtot = -896437.3039 BOND = 9960.5248 ANGLE = 26162.6289 DIHED = 38048.5283 1-4 NB = 12603.2200 1-4 EEL = 163228.9085 VDWAALS = 88090.5638 EELEC = -1234531.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 17703.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703165.9993 EKtot = 193623.8388 EPtot = -896789.8381 BOND = 9927.7332 ANGLE = 26150.9416 DIHED = 38123.3518 1-4 NB = 12649.5652 1-4 EEL = 163268.4924 VDWAALS = 88448.8177 EELEC = -1235358.7401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 17704.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703164.8927 EKtot = 193814.4131 EPtot = -896979.3058 BOND = 10025.8526 ANGLE = 26202.5320 DIHED = 37920.8480 1-4 NB = 12611.4975 1-4 EEL = 163371.3991 VDWAALS = 88033.8191 EELEC = -1235145.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 17705.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -703165.5380 EKtot = 193251.5016 EPtot = -896417.0396 BOND = 9959.5830 ANGLE = 26421.8597 DIHED = 38063.6819 1-4 NB = 12656.2839 1-4 EEL = 163291.5985 VDWAALS = 88371.8849 EELEC = -1235181.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 17706.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703167.4663 EKtot = 193618.2803 EPtot = -896785.7466 BOND = 9855.7588 ANGLE = 26115.7566 DIHED = 37984.8150 1-4 NB = 12669.3284 1-4 EEL = 163279.3920 VDWAALS = 87877.7042 EELEC = -1234568.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 17707.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703165.6706 EKtot = 193711.6166 EPtot = -896877.2872 BOND = 9966.6416 ANGLE = 26121.7421 DIHED = 38030.0678 1-4 NB = 12630.1758 1-4 EEL = 163338.5594 VDWAALS = 88148.6058 EELEC = -1235113.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 17708.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703168.7726 EKtot = 193890.0100 EPtot = -897058.7827 BOND = 9863.7365 ANGLE = 26087.2489 DIHED = 38100.1711 1-4 NB = 12671.9243 1-4 EEL = 163394.9906 VDWAALS = 88672.3096 EELEC = -1235849.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 17709.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703166.7027 EKtot = 193877.9031 EPtot = -897044.6058 BOND = 9883.4667 ANGLE = 26366.5990 DIHED = 38142.7228 1-4 NB = 12606.4379 1-4 EEL = 163240.8665 VDWAALS = 88721.3979 EELEC = -1236006.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 17710.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703165.8413 EKtot = 193727.0163 EPtot = -896892.8576 BOND = 9863.0205 ANGLE = 26147.4948 DIHED = 38013.7628 1-4 NB = 12675.8546 1-4 EEL = 163222.2607 VDWAALS = 88375.9945 EELEC = -1235191.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 17711.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703166.1074 EKtot = 194013.4515 EPtot = -897179.5589 BOND = 9973.2813 ANGLE = 26266.4184 DIHED = 38072.0145 1-4 NB = 12646.8979 1-4 EEL = 163387.1745 VDWAALS = 88064.5443 EELEC = -1235589.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 17712.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703163.0242 EKtot = 193839.0644 EPtot = -897002.0886 BOND = 9919.6362 ANGLE = 26214.6071 DIHED = 38073.7037 1-4 NB = 12678.4108 1-4 EEL = 163409.2127 VDWAALS = 87079.4699 EELEC = -1234377.1291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 17713.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703165.6492 EKtot = 193595.6217 EPtot = -896761.2709 BOND = 9827.4600 ANGLE = 26176.5994 DIHED = 38060.2987 1-4 NB = 12661.2174 1-4 EEL = 163403.2309 VDWAALS = 88963.0055 EELEC = -1235853.0827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 17714.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703164.4399 EKtot = 193523.0926 EPtot = -896687.5325 BOND = 9809.8968 ANGLE = 26201.0103 DIHED = 37985.6437 1-4 NB = 12662.8432 1-4 EEL = 163433.4626 VDWAALS = 87926.4532 EELEC = -1234706.8423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 17715.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703162.0981 EKtot = 193826.8890 EPtot = -896988.9871 BOND = 10005.9707 ANGLE = 26125.0416 DIHED = 38014.5811 1-4 NB = 12615.0479 1-4 EEL = 163325.0126 VDWAALS = 89065.7488 EELEC = -1236140.3898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 17716.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703162.7981 EKtot = 193832.4188 EPtot = -896995.2169 BOND = 9926.2706 ANGLE = 26216.4261 DIHED = 38060.4406 1-4 NB = 12725.0568 1-4 EEL = 163433.8904 VDWAALS = 88513.9825 EELEC = -1235871.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 17717.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703162.8379 EKtot = 193685.7018 EPtot = -896848.5397 BOND = 9901.5983 ANGLE = 26270.4959 DIHED = 37986.8097 1-4 NB = 12626.5830 1-4 EEL = 163270.8472 VDWAALS = 87988.6898 EELEC = -1234893.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 17718.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703169.1099 EKtot = 193734.7773 EPtot = -896903.8872 BOND = 10062.9238 ANGLE = 26170.6154 DIHED = 37929.5385 1-4 NB = 12693.8157 1-4 EEL = 163524.9669 VDWAALS = 88565.7471 EELEC = -1235851.4945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 17719.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -703164.6156 EKtot = 193205.1413 EPtot = -896369.7570 BOND = 9864.4935 ANGLE = 26301.2297 DIHED = 38075.0911 1-4 NB = 12598.2244 1-4 EEL = 163278.2245 VDWAALS = 87871.1247 EELEC = -1234358.1448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 17720.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703167.8266 EKtot = 193584.8341 EPtot = -896752.6607 BOND = 10046.9906 ANGLE = 26155.8106 DIHED = 37972.0408 1-4 NB = 12663.5147 1-4 EEL = 163079.6826 VDWAALS = 87489.1395 EELEC = -1234159.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 17721.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -703166.1525 EKtot = 193428.0402 EPtot = -896594.1927 BOND = 9807.4142 ANGLE = 26390.5156 DIHED = 38048.5271 1-4 NB = 12573.2163 1-4 EEL = 163150.9688 VDWAALS = 87997.0759 EELEC = -1234561.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 17722.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -703163.1808 EKtot = 193033.4882 EPtot = -896196.6690 BOND = 9857.9298 ANGLE = 26350.6641 DIHED = 38031.9416 1-4 NB = 12672.0445 1-4 EEL = 163323.5896 VDWAALS = 87072.7941 EELEC = -1233505.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 17723.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703163.2664 EKtot = 193705.4892 EPtot = -896868.7556 BOND = 10058.5228 ANGLE = 26370.9839 DIHED = 38041.6911 1-4 NB = 12590.2177 1-4 EEL = 163226.9291 VDWAALS = 88158.6908 EELEC = -1235315.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 17724.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -703163.1522 EKtot = 193134.9061 EPtot = -896298.0584 BOND = 9905.6897 ANGLE = 26344.9694 DIHED = 38059.6818 1-4 NB = 12705.4288 1-4 EEL = 163095.7014 VDWAALS = 88421.7129 EELEC = -1234831.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 17725.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703165.8416 EKtot = 193728.0149 EPtot = -896893.8566 BOND = 9987.8137 ANGLE = 26058.5081 DIHED = 37991.0517 1-4 NB = 12642.0488 1-4 EEL = 163368.8891 VDWAALS = 87926.0843 EELEC = -1234868.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 17726.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703165.1459 EKtot = 193554.2626 EPtot = -896719.4085 BOND = 10013.4376 ANGLE = 26185.3830 DIHED = 38058.2072 1-4 NB = 12662.1305 1-4 EEL = 163218.0083 VDWAALS = 88089.4544 EELEC = -1234946.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 17727.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703169.2901 EKtot = 193502.6679 EPtot = -896671.9580 BOND = 10006.6731 ANGLE = 25946.5591 DIHED = 38134.8497 1-4 NB = 12634.1093 1-4 EEL = 163299.5604 VDWAALS = 87826.2780 EELEC = -1234519.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 17728.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -703169.2967 EKtot = 194470.5302 EPtot = -897639.8269 BOND = 9785.7941 ANGLE = 26073.9521 DIHED = 38031.1300 1-4 NB = 12766.9911 1-4 EEL = 163489.2970 VDWAALS = 88456.9642 EELEC = -1236243.9554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 17729.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703166.8868 EKtot = 193826.0530 EPtot = -896992.9399 BOND = 9882.3755 ANGLE = 26189.1833 DIHED = 38002.0774 1-4 NB = 12609.6802 1-4 EEL = 163405.7930 VDWAALS = 88010.9030 EELEC = -1235092.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 17730.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703167.2098 EKtot = 193721.3437 EPtot = -896888.5535 BOND = 9839.7671 ANGLE = 26180.8436 DIHED = 37977.3837 1-4 NB = 12668.9403 1-4 EEL = 163293.7841 VDWAALS = 88508.6534 EELEC = -1235357.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 17731.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703169.6146 EKtot = 193766.0718 EPtot = -896935.6863 BOND = 9824.0084 ANGLE = 26155.9177 DIHED = 38038.4467 1-4 NB = 12608.4604 1-4 EEL = 163084.9680 VDWAALS = 87785.0387 EELEC = -1234432.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 17732.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703165.1647 EKtot = 193466.8855 EPtot = -896632.0502 BOND = 9831.7746 ANGLE = 26208.0145 DIHED = 37999.3575 1-4 NB = 12630.1186 1-4 EEL = 163193.1596 VDWAALS = 88649.0787 EELEC = -1235143.5537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 17733.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -703162.1825 EKtot = 193195.6267 EPtot = -896357.8092 BOND = 9935.6989 ANGLE = 26218.1092 DIHED = 38054.1182 1-4 NB = 12666.9551 1-4 EEL = 163400.3169 VDWAALS = 87982.1170 EELEC = -1234615.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 17734.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703167.6966 EKtot = 193731.1532 EPtot = -896898.8498 BOND = 9989.8164 ANGLE = 26214.9412 DIHED = 38023.6445 1-4 NB = 12549.9102 1-4 EEL = 163158.3341 VDWAALS = 87475.4237 EELEC = -1234310.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 17735.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -703162.8747 EKtot = 194128.1697 EPtot = -897291.0444 BOND = 9922.4031 ANGLE = 26058.1345 DIHED = 37841.3031 1-4 NB = 12642.2941 1-4 EEL = 163076.9667 VDWAALS = 87860.6213 EELEC = -1234692.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 17736.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -703166.5379 EKtot = 193975.9548 EPtot = -897142.4927 BOND = 9867.9464 ANGLE = 26078.4843 DIHED = 37915.1971 1-4 NB = 12689.1449 1-4 EEL = 163277.7979 VDWAALS = 88379.0207 EELEC = -1235350.0840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 17737.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703163.4124 EKtot = 193905.2980 EPtot = -897068.7104 BOND = 9761.3864 ANGLE = 26338.7522 DIHED = 37949.1376 1-4 NB = 12677.8860 1-4 EEL = 163211.9489 VDWAALS = 87740.6544 EELEC = -1234748.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 17738.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703166.9010 EKtot = 193854.6017 EPtot = -897021.5027 BOND = 9783.9730 ANGLE = 26279.0026 DIHED = 37981.8050 1-4 NB = 12687.4309 1-4 EEL = 163252.6318 VDWAALS = 87929.4061 EELEC = -1234935.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 17739.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703169.5967 EKtot = 193814.4357 EPtot = -896984.0324 BOND = 9834.1834 ANGLE = 25962.6294 DIHED = 37917.6651 1-4 NB = 12661.3183 1-4 EEL = 163316.0823 VDWAALS = 88235.1096 EELEC = -1234911.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 17740.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703166.3880 EKtot = 193645.3310 EPtot = -896811.7190 BOND = 9969.1555 ANGLE = 26193.7868 DIHED = 38002.7921 1-4 NB = 12673.7257 1-4 EEL = 163270.0558 VDWAALS = 89101.5253 EELEC = -1236022.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 17741.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703161.7972 EKtot = 193506.6838 EPtot = -896668.4811 BOND = 9984.1582 ANGLE = 26270.1364 DIHED = 38020.5489 1-4 NB = 12669.0759 1-4 EEL = 163132.3288 VDWAALS = 87867.5448 EELEC = -1234612.2741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 17742.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703163.6202 EKtot = 193593.3211 EPtot = -896756.9413 BOND = 9914.9661 ANGLE = 26253.9647 DIHED = 38006.9902 1-4 NB = 12697.7707 1-4 EEL = 163201.6824 VDWAALS = 87141.8509 EELEC = -1233974.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 17743.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703163.5669 EKtot = 193543.1682 EPtot = -896706.7352 BOND = 9822.0258 ANGLE = 26331.9455 DIHED = 38077.7560 1-4 NB = 12641.5258 1-4 EEL = 163285.6676 VDWAALS = 88440.5361 EELEC = -1235306.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 17744.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703165.3332 EKtot = 193567.4129 EPtot = -896732.7461 BOND = 9769.6591 ANGLE = 26259.5718 DIHED = 37889.5899 1-4 NB = 12672.5417 1-4 EEL = 163062.7077 VDWAALS = 88388.1742 EELEC = -1234774.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 17745.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -703166.1150 EKtot = 193144.1914 EPtot = -896310.3064 BOND = 9873.5170 ANGLE = 26162.3257 DIHED = 37979.0716 1-4 NB = 12618.4926 1-4 EEL = 163093.7775 VDWAALS = 88770.4937 EELEC = -1234807.9844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 17746.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703164.7968 EKtot = 193510.8616 EPtot = -896675.6584 BOND = 9965.0831 ANGLE = 26122.4547 DIHED = 37949.0894 1-4 NB = 12653.4881 1-4 EEL = 163275.0073 VDWAALS = 87864.5566 EELEC = -1234505.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 17747.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703163.6723 EKtot = 193385.2126 EPtot = -896548.8848 BOND = 9995.2689 ANGLE = 26194.6972 DIHED = 37977.6227 1-4 NB = 12619.5609 1-4 EEL = 163103.2197 VDWAALS = 88398.9122 EELEC = -1234838.1663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 17748.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703166.5478 EKtot = 193729.2179 EPtot = -896895.7657 BOND = 9926.4273 ANGLE = 26035.7480 DIHED = 38047.3480 1-4 NB = 12663.9041 1-4 EEL = 163322.5078 VDWAALS = 88059.6054 EELEC = -1234951.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 17749.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -703164.0466 EKtot = 193023.2596 EPtot = -896187.3062 BOND = 10034.8364 ANGLE = 26188.5902 DIHED = 38030.9538 1-4 NB = 12533.0317 1-4 EEL = 163357.8214 VDWAALS = 87463.2669 EELEC = -1233795.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 17750.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703166.9510 EKtot = 193560.0009 EPtot = -896726.9518 BOND = 9934.5648 ANGLE = 25984.7938 DIHED = 38061.7362 1-4 NB = 12647.5255 1-4 EEL = 163178.5381 VDWAALS = 87347.9603 EELEC = -1233882.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 17751.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703163.8083 EKtot = 193485.8340 EPtot = -896649.6423 BOND = 9976.9141 ANGLE = 26094.1253 DIHED = 37987.8264 1-4 NB = 12641.5716 1-4 EEL = 163011.0482 VDWAALS = 88033.1941 EELEC = -1234394.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 17752.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703166.4213 EKtot = 193750.0388 EPtot = -896916.4601 BOND = 9872.3513 ANGLE = 26376.9605 DIHED = 37959.4746 1-4 NB = 12626.7442 1-4 EEL = 163159.1901 VDWAALS = 88684.6003 EELEC = -1235595.7812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 17753.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -703163.9842 EKtot = 193157.5220 EPtot = -896321.5063 BOND = 9961.6879 ANGLE = 26102.2515 DIHED = 38145.5084 1-4 NB = 12641.8850 1-4 EEL = 163093.8029 VDWAALS = 88050.3718 EELEC = -1234317.0137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 17754.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703165.5390 EKtot = 193350.3163 EPtot = -896515.8553 BOND = 10063.3568 ANGLE = 26097.5773 DIHED = 38031.0205 1-4 NB = 12608.0648 1-4 EEL = 163144.2092 VDWAALS = 88349.9314 EELEC = -1234810.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 17755.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703166.2914 EKtot = 193592.1746 EPtot = -896758.4660 BOND = 9931.3852 ANGLE = 26212.1342 DIHED = 37951.1543 1-4 NB = 12657.5706 1-4 EEL = 163146.3269 VDWAALS = 87475.0999 EELEC = -1234132.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 17756.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703167.8277 EKtot = 193991.0158 EPtot = -897158.8435 BOND = 9990.4753 ANGLE = 26175.1100 DIHED = 37895.3289 1-4 NB = 12635.8341 1-4 EEL = 163231.7814 VDWAALS = 88440.7667 EELEC = -1235528.1399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 17757.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703161.5960 EKtot = 194009.6426 EPtot = -897171.2386 BOND = 9879.2636 ANGLE = 26170.3559 DIHED = 38075.3580 1-4 NB = 12629.3607 1-4 EEL = 163183.1652 VDWAALS = 88695.2296 EELEC = -1235803.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 17758.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703160.9028 EKtot = 193480.0358 EPtot = -896640.9386 BOND = 9883.8921 ANGLE = 26225.3277 DIHED = 37943.5096 1-4 NB = 12496.9234 1-4 EEL = 163014.3247 VDWAALS = 88584.5348 EELEC = -1234789.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 17759.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703166.2522 EKtot = 193946.3111 EPtot = -897112.5633 BOND = 9918.9844 ANGLE = 26280.9788 DIHED = 38042.6495 1-4 NB = 12612.9101 1-4 EEL = 163106.6796 VDWAALS = 88451.4601 EELEC = -1235526.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 17760.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703161.3476 EKtot = 193376.9966 EPtot = -896538.3441 BOND = 9874.9676 ANGLE = 26155.2785 DIHED = 38110.9335 1-4 NB = 12732.8622 1-4 EEL = 163261.0267 VDWAALS = 88447.7540 EELEC = -1235121.1666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 17761.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703166.5194 EKtot = 193582.9150 EPtot = -896749.4345 BOND = 9888.6793 ANGLE = 26002.6133 DIHED = 38064.1192 1-4 NB = 12610.2500 1-4 EEL = 163133.7543 VDWAALS = 87476.5297 EELEC = -1233925.3803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 17762.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703166.3714 EKtot = 193803.3240 EPtot = -896969.6954 BOND = 9825.6662 ANGLE = 26212.5085 DIHED = 38067.5150 1-4 NB = 12631.3920 1-4 EEL = 163129.6858 VDWAALS = 87732.9214 EELEC = -1234569.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 17763.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703165.4623 EKtot = 193967.4827 EPtot = -897132.9449 BOND = 9863.3714 ANGLE = 26061.0341 DIHED = 37959.2824 1-4 NB = 12739.1893 1-4 EEL = 163371.0500 VDWAALS = 87485.8816 EELEC = -1234612.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 17764.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -703165.5822 EKtot = 193213.5997 EPtot = -896379.1819 BOND = 9871.8825 ANGLE = 26083.4484 DIHED = 38049.6222 1-4 NB = 12652.6109 1-4 EEL = 163297.2762 VDWAALS = 87781.2955 EELEC = -1234115.3176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 17765.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703165.0380 EKtot = 193662.9872 EPtot = -896828.0252 BOND = 9862.5105 ANGLE = 26094.3302 DIHED = 38039.3318 1-4 NB = 12598.4984 1-4 EEL = 163183.7679 VDWAALS = 87895.6755 EELEC = -1234502.1395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 17766.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703163.7448 EKtot = 194033.5886 EPtot = -897197.3333 BOND = 10084.4329 ANGLE = 26014.0052 DIHED = 38035.8622 1-4 NB = 12497.3416 1-4 EEL = 163134.0967 VDWAALS = 88314.8554 EELEC = -1235277.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 17767.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703160.4550 EKtot = 193232.5216 EPtot = -896392.9766 BOND = 9961.4418 ANGLE = 26096.6666 DIHED = 38240.6394 1-4 NB = 12559.7618 1-4 EEL = 163180.9765 VDWAALS = 88056.2994 EELEC = -1234488.7622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 17768.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -703161.5922 EKtot = 192908.1379 EPtot = -896069.7301 BOND = 9808.5855 ANGLE = 26327.3503 DIHED = 38061.9449 1-4 NB = 12732.8113 1-4 EEL = 163178.4668 VDWAALS = 87903.0873 EELEC = -1234081.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 17769.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703163.5948 EKtot = 193725.4497 EPtot = -896889.0445 BOND = 9909.9067 ANGLE = 26153.6286 DIHED = 38077.7225 1-4 NB = 12566.3237 1-4 EEL = 163018.2201 VDWAALS = 87368.7428 EELEC = -1233983.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 17770.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703163.4835 EKtot = 193768.1448 EPtot = -896931.6284 BOND = 10031.8362 ANGLE = 26249.7077 DIHED = 38051.3837 1-4 NB = 12599.0265 1-4 EEL = 163146.2049 VDWAALS = 88189.4812 EELEC = -1235199.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 17771.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703166.2534 EKtot = 193880.5820 EPtot = -897046.8354 BOND = 9883.2704 ANGLE = 26075.0272 DIHED = 38132.2020 1-4 NB = 12707.4806 1-4 EEL = 163321.5036 VDWAALS = 87538.2847 EELEC = -1234704.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 17772.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -703169.6933 EKtot = 194147.5341 EPtot = -897317.2274 BOND = 9854.6185 ANGLE = 26025.3270 DIHED = 38021.6330 1-4 NB = 12694.5356 1-4 EEL = 163139.4392 VDWAALS = 87856.7936 EELEC = -1234909.5742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 17773.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -703165.7828 EKtot = 194204.0286 EPtot = -897369.8114 BOND = 9876.6263 ANGLE = 26030.9570 DIHED = 38027.7825 1-4 NB = 12649.0658 1-4 EEL = 163217.6308 VDWAALS = 87219.2216 EELEC = -1234391.0954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 17774.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703165.5797 EKtot = 193748.1574 EPtot = -896913.7371 BOND = 9823.0448 ANGLE = 26114.4808 DIHED = 38019.0948 1-4 NB = 12610.9789 1-4 EEL = 163469.6012 VDWAALS = 88905.5348 EELEC = -1235856.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 17775.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703163.8858 EKtot = 193459.2473 EPtot = -896623.1332 BOND = 9855.3748 ANGLE = 26040.6917 DIHED = 38061.1145 1-4 NB = 12617.1319 1-4 EEL = 163096.0502 VDWAALS = 87935.3099 EELEC = -1234228.8063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 17776.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -703162.2127 EKtot = 193204.1997 EPtot = -896366.4124 BOND = 9926.8573 ANGLE = 26161.7447 DIHED = 38101.5653 1-4 NB = 12627.8654 1-4 EEL = 163000.5254 VDWAALS = 87961.4820 EELEC = -1234146.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 17777.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703164.6119 EKtot = 193523.6438 EPtot = -896688.2557 BOND = 9861.7584 ANGLE = 26097.1303 DIHED = 38054.9673 1-4 NB = 12717.2540 1-4 EEL = 163415.3025 VDWAALS = 87145.1778 EELEC = -1233979.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 17778.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703166.6732 EKtot = 193618.7668 EPtot = -896785.4400 BOND = 9802.1453 ANGLE = 26291.0861 DIHED = 38192.6505 1-4 NB = 12669.0656 1-4 EEL = 163280.7862 VDWAALS = 88437.3490 EELEC = -1235458.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 17779.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -703168.7291 EKtot = 194084.4234 EPtot = -897253.1525 BOND = 9907.7399 ANGLE = 26066.3359 DIHED = 37995.5882 1-4 NB = 12649.9051 1-4 EEL = 163168.9264 VDWAALS = 88277.1477 EELEC = -1235318.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 17780.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703167.1065 EKtot = 193628.8124 EPtot = -896795.9189 BOND = 10009.5315 ANGLE = 26172.8462 DIHED = 38077.7906 1-4 NB = 12612.9546 1-4 EEL = 163086.8664 VDWAALS = 88370.5120 EELEC = -1235126.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 17781.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703166.9898 EKtot = 193386.3086 EPtot = -896553.2984 BOND = 9808.9546 ANGLE = 26094.8707 DIHED = 37942.9203 1-4 NB = 12696.1312 1-4 EEL = 163252.9304 VDWAALS = 88331.4795 EELEC = -1234680.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 17782.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703167.9168 EKtot = 193410.1038 EPtot = -896578.0206 BOND = 9950.3555 ANGLE = 26209.1639 DIHED = 37973.2051 1-4 NB = 12655.8550 1-4 EEL = 163226.8410 VDWAALS = 88523.8388 EELEC = -1235117.2799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 17783.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -703166.1504 EKtot = 194159.6621 EPtot = -897325.8125 BOND = 9861.9205 ANGLE = 26058.4633 DIHED = 37956.6399 1-4 NB = 12578.2648 1-4 EEL = 163189.9103 VDWAALS = 88214.7413 EELEC = -1235185.7525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 17784.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703163.5072 EKtot = 193581.6124 EPtot = -896745.1196 BOND = 9781.4811 ANGLE = 26356.8040 DIHED = 37878.9984 1-4 NB = 12626.6172 1-4 EEL = 163207.9138 VDWAALS = 87632.0011 EELEC = -1234228.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 17785.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -703167.6768 EKtot = 193213.3803 EPtot = -896381.0571 BOND = 9992.8320 ANGLE = 26214.7139 DIHED = 38064.1425 1-4 NB = 12670.3953 1-4 EEL = 163119.2918 VDWAALS = 88251.7978 EELEC = -1234694.2306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 17786.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -703165.0233 EKtot = 193228.5267 EPtot = -896393.5500 BOND = 9890.9931 ANGLE = 26152.6313 DIHED = 38009.9684 1-4 NB = 12633.5964 1-4 EEL = 163081.5573 VDWAALS = 88495.9903 EELEC = -1234658.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 17787.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703167.8306 EKtot = 193375.7136 EPtot = -896543.5442 BOND = 9845.1593 ANGLE = 26383.1509 DIHED = 37936.1374 1-4 NB = 12620.4427 1-4 EEL = 163278.4330 VDWAALS = 87750.6857 EELEC = -1234357.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 17788.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703167.3833 EKtot = 193442.4696 EPtot = -896609.8529 BOND = 9980.1897 ANGLE = 26072.2771 DIHED = 38006.7967 1-4 NB = 12664.0887 1-4 EEL = 163440.5285 VDWAALS = 87616.3213 EELEC = -1234390.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 17789.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703171.8257 EKtot = 193454.1700 EPtot = -896625.9957 BOND = 9872.3278 ANGLE = 26153.9458 DIHED = 37991.2423 1-4 NB = 12664.1631 1-4 EEL = 163248.4438 VDWAALS = 88151.1308 EELEC = -1234707.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 17790.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703168.9286 EKtot = 193540.5135 EPtot = -896709.4421 BOND = 9934.3377 ANGLE = 26141.3751 DIHED = 38090.6396 1-4 NB = 12659.8368 1-4 EEL = 163220.3769 VDWAALS = 87591.0011 EELEC = -1234347.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 17791.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703166.8674 EKtot = 193886.1771 EPtot = -897053.0444 BOND = 10045.1455 ANGLE = 26286.2590 DIHED = 37939.0071 1-4 NB = 12638.9469 1-4 EEL = 163292.6384 VDWAALS = 88338.2436 EELEC = -1235593.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 17792.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703165.7891 EKtot = 193729.0518 EPtot = -896894.8409 BOND = 9911.7888 ANGLE = 26245.0751 DIHED = 38073.4846 1-4 NB = 12641.3579 1-4 EEL = 163378.1627 VDWAALS = 87628.7794 EELEC = -1234773.4895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 17793.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703165.1090 EKtot = 193598.0414 EPtot = -896763.1504 BOND = 9837.1720 ANGLE = 26131.7167 DIHED = 37983.2107 1-4 NB = 12619.5513 1-4 EEL = 163224.6048 VDWAALS = 88164.7942 EELEC = -1234724.2000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 17794.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703164.3194 EKtot = 193421.5375 EPtot = -896585.8568 BOND = 10039.6491 ANGLE = 26207.9442 DIHED = 38025.3212 1-4 NB = 12642.8436 1-4 EEL = 163198.4435 VDWAALS = 87576.8178 EELEC = -1234276.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 17795.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703165.8323 EKtot = 193847.4970 EPtot = -897013.3293 BOND = 9889.5380 ANGLE = 26165.4147 DIHED = 37895.3843 1-4 NB = 12708.6831 1-4 EEL = 163387.1216 VDWAALS = 88110.4446 EELEC = -1235169.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 17796.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703168.6495 EKtot = 193705.5758 EPtot = -896874.2253 BOND = 9957.6029 ANGLE = 26349.5558 DIHED = 38087.0700 1-4 NB = 12613.0311 1-4 EEL = 163163.3347 VDWAALS = 88591.1038 EELEC = -1235635.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 17797.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -703167.4781 EKtot = 193174.4821 EPtot = -896341.9602 BOND = 9917.1249 ANGLE = 26351.4153 DIHED = 38069.6964 1-4 NB = 12683.7879 1-4 EEL = 163254.9802 VDWAALS = 88749.6364 EELEC = -1235368.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 17798.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703167.4370 EKtot = 193965.9701 EPtot = -897133.4071 BOND = 10006.2855 ANGLE = 26243.8579 DIHED = 37974.6435 1-4 NB = 12647.4014 1-4 EEL = 163264.6968 VDWAALS = 88153.6470 EELEC = -1235423.9391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 17799.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703169.3829 EKtot = 194037.7858 EPtot = -897207.1687 BOND = 9968.0867 ANGLE = 26151.2446 DIHED = 37939.4707 1-4 NB = 12627.8993 1-4 EEL = 163227.0520 VDWAALS = 88382.7817 EELEC = -1235503.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 17800.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703168.1853 EKtot = 193786.8466 EPtot = -896955.0320 BOND = 9841.6247 ANGLE = 26332.8859 DIHED = 37941.2469 1-4 NB = 12568.6909 1-4 EEL = 163223.3744 VDWAALS = 88324.8518 EELEC = -1235187.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 17801.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703166.5313 EKtot = 193801.0110 EPtot = -896967.5423 BOND = 9843.0949 ANGLE = 26482.4901 DIHED = 38081.2725 1-4 NB = 12630.4171 1-4 EEL = 163414.1953 VDWAALS = 87790.1745 EELEC = -1235209.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 17802.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -703170.3668 EKtot = 194057.6614 EPtot = -897228.0282 BOND = 9931.2292 ANGLE = 26096.4145 DIHED = 38022.4558 1-4 NB = 12619.0555 1-4 EEL = 163249.8816 VDWAALS = 87834.2067 EELEC = -1234981.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 17803.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703166.3642 EKtot = 193608.8264 EPtot = -896775.1906 BOND = 9866.3978 ANGLE = 26276.8555 DIHED = 37985.3209 1-4 NB = 12707.1149 1-4 EEL = 163288.3689 VDWAALS = 88631.3640 EELEC = -1235530.6125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 17804.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703170.3762 EKtot = 193629.1022 EPtot = -896799.4785 BOND = 9975.0001 ANGLE = 26091.6311 DIHED = 38025.7643 1-4 NB = 12647.5473 1-4 EEL = 163092.1714 VDWAALS = 87822.7904 EELEC = -1234454.3830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 17805.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703167.0817 EKtot = 193302.8663 EPtot = -896469.9480 BOND = 9882.0392 ANGLE = 26262.3460 DIHED = 37966.3217 1-4 NB = 12673.7953 1-4 EEL = 163106.2696 VDWAALS = 88370.3705 EELEC = -1234731.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 17806.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703167.3646 EKtot = 193329.4695 EPtot = -896496.8340 BOND = 9850.6264 ANGLE = 26264.4951 DIHED = 38061.3414 1-4 NB = 12666.4394 1-4 EEL = 163226.3593 VDWAALS = 87607.7921 EELEC = -1234173.8878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 17807.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703166.8017 EKtot = 193770.6130 EPtot = -896937.4148 BOND = 9934.6838 ANGLE = 26137.0820 DIHED = 38085.8521 1-4 NB = 12584.1857 1-4 EEL = 163169.0949 VDWAALS = 88228.9365 EELEC = -1235077.2498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 17808.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703169.8201 EKtot = 193776.8596 EPtot = -896946.6797 BOND = 9810.3425 ANGLE = 26383.4586 DIHED = 38027.4874 1-4 NB = 12659.9159 1-4 EEL = 163162.7526 VDWAALS = 87741.8259 EELEC = -1234732.4628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 17809.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703167.3409 EKtot = 193575.7214 EPtot = -896743.0623 BOND = 9966.1118 ANGLE = 26193.1016 DIHED = 38032.4436 1-4 NB = 12610.9599 1-4 EEL = 163128.9529 VDWAALS = 87618.2343 EELEC = -1234292.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 17810.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703167.1416 EKtot = 193735.0681 EPtot = -896902.2097 BOND = 9936.5335 ANGLE = 26237.3295 DIHED = 38011.0544 1-4 NB = 12679.8566 1-4 EEL = 163198.1645 VDWAALS = 88244.3484 EELEC = -1235209.4966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 17811.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703166.3519 EKtot = 193734.1635 EPtot = -896900.5155 BOND = 9915.9584 ANGLE = 26240.7567 DIHED = 37959.6533 1-4 NB = 12644.7026 1-4 EEL = 162968.6254 VDWAALS = 87800.3408 EELEC = -1234430.5526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 17812.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703162.3861 EKtot = 193315.0599 EPtot = -896477.4460 BOND = 10034.9065 ANGLE = 26366.2074 DIHED = 38073.9981 1-4 NB = 12578.5462 1-4 EEL = 163075.0150 VDWAALS = 88487.8792 EELEC = -1235093.9984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 17813.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703164.9174 EKtot = 193627.6510 EPtot = -896792.5684 BOND = 9927.0511 ANGLE = 26413.1929 DIHED = 38011.7849 1-4 NB = 12597.7315 1-4 EEL = 163146.6025 VDWAALS = 87451.8455 EELEC = -1234340.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 17814.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703164.0288 EKtot = 193565.3001 EPtot = -896729.3289 BOND = 9958.8354 ANGLE = 26292.6695 DIHED = 38015.0996 1-4 NB = 12695.8769 1-4 EEL = 163278.5056 VDWAALS = 87793.5596 EELEC = -1234763.8755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 17815.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -703164.6064 EKtot = 193112.4095 EPtot = -896277.0160 BOND = 10015.2572 ANGLE = 26503.0097 DIHED = 38000.8507 1-4 NB = 12671.4482 1-4 EEL = 163263.6898 VDWAALS = 88213.8396 EELEC = -1234945.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 17816.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703167.0876 EKtot = 193615.9431 EPtot = -896783.0307 BOND = 10049.3482 ANGLE = 26251.8469 DIHED = 37910.2757 1-4 NB = 12591.5995 1-4 EEL = 163245.4222 VDWAALS = 87543.4066 EELEC = -1234374.9299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 17817.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703167.6022 EKtot = 193609.9478 EPtot = -896777.5500 BOND = 9931.1023 ANGLE = 26030.8765 DIHED = 38036.5452 1-4 NB = 12737.3861 1-4 EEL = 163404.5944 VDWAALS = 87521.5815 EELEC = -1234439.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 17818.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703165.8784 EKtot = 193586.3513 EPtot = -896752.2297 BOND = 9937.5107 ANGLE = 26235.7846 DIHED = 38064.9450 1-4 NB = 12650.7903 1-4 EEL = 163185.3251 VDWAALS = 88268.2751 EELEC = -1235094.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 17819.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -703169.8433 EKtot = 193425.8811 EPtot = -896595.7244 BOND = 9909.7694 ANGLE = 26098.2641 DIHED = 38111.4173 1-4 NB = 12709.3487 1-4 EEL = 163056.8971 VDWAALS = 87112.3343 EELEC = -1233593.7553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 17820.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703167.0131 EKtot = 193496.5307 EPtot = -896663.5438 BOND = 9916.9741 ANGLE = 26255.7903 DIHED = 38092.7144 1-4 NB = 12555.0291 1-4 EEL = 163124.0311 VDWAALS = 87146.7146 EELEC = -1233754.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 17821.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703161.6399 EKtot = 193486.6396 EPtot = -896648.2795 BOND = 9829.1489 ANGLE = 26312.6680 DIHED = 38038.4113 1-4 NB = 12569.5581 1-4 EEL = 163104.1464 VDWAALS = 87552.0446 EELEC = -1234054.2569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 17822.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -703167.2552 EKtot = 193896.3869 EPtot = -897063.6422 BOND = 9883.1374 ANGLE = 26195.7152 DIHED = 38022.1330 1-4 NB = 12717.1806 1-4 EEL = 163424.0156 VDWAALS = 87879.0500 EELEC = -1235184.8738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 17823.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -703164.3474 EKtot = 193900.0456 EPtot = -897064.3930 BOND = 9980.6203 ANGLE = 26318.2740 DIHED = 38076.8721 1-4 NB = 12723.6958 1-4 EEL = 163222.0308 VDWAALS = 87779.7659 EELEC = -1235165.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 17824.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703166.7679 EKtot = 193604.0109 EPtot = -896770.7788 BOND = 10089.4399 ANGLE = 26358.3144 DIHED = 38099.6096 1-4 NB = 12581.2728 1-4 EEL = 163141.0974 VDWAALS = 88919.6780 EELEC = -1235960.1910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 17825.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703161.1620 EKtot = 193438.1684 EPtot = -896599.3303 BOND = 10016.3575 ANGLE = 26568.5443 DIHED = 38040.5623 1-4 NB = 12619.9948 1-4 EEL = 163101.7910 VDWAALS = 88349.4932 EELEC = -1235296.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 17826.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703162.2053 EKtot = 193815.5887 EPtot = -896977.7941 BOND = 9918.7744 ANGLE = 26297.1927 DIHED = 38045.8026 1-4 NB = 12693.3026 1-4 EEL = 163258.9936 VDWAALS = 88213.9155 EELEC = -1235405.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 17827.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703165.5280 EKtot = 193805.2549 EPtot = -896970.7829 BOND = 9902.2828 ANGLE = 26389.7497 DIHED = 37983.9397 1-4 NB = 12713.5760 1-4 EEL = 163318.9849 VDWAALS = 88020.1280 EELEC = -1235299.4440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 17828.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703169.0218 EKtot = 193430.5273 EPtot = -896599.5491 BOND = 9827.1040 ANGLE = 26113.5950 DIHED = 38020.5160 1-4 NB = 12635.7310 1-4 EEL = 163298.6233 VDWAALS = 88245.2404 EELEC = -1234740.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 17829.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703164.4167 EKtot = 193360.8734 EPtot = -896525.2901 BOND = 10064.6978 ANGLE = 26216.1550 DIHED = 38055.2301 1-4 NB = 12630.9678 1-4 EEL = 163064.9819 VDWAALS = 87803.2270 EELEC = -1234360.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 17830.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703169.2870 EKtot = 193771.9628 EPtot = -896941.2498 BOND = 9974.9863 ANGLE = 26180.1741 DIHED = 38012.9933 1-4 NB = 12584.5050 1-4 EEL = 163153.2952 VDWAALS = 87800.3911 EELEC = -1234647.5949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 17831.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703164.3607 EKtot = 193813.0033 EPtot = -896977.3640 BOND = 10010.7460 ANGLE = 26411.4543 DIHED = 38071.0254 1-4 NB = 12538.0447 1-4 EEL = 163249.6495 VDWAALS = 88640.5960 EELEC = -1235898.8799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 17832.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703166.8654 EKtot = 193322.8723 EPtot = -896489.7377 BOND = 10030.8444 ANGLE = 26328.9858 DIHED = 37983.0693 1-4 NB = 12639.0546 1-4 EEL = 163115.7907 VDWAALS = 88019.0685 EELEC = -1234606.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 17833.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703169.3929 EKtot = 193967.8270 EPtot = -897137.2199 BOND = 9983.7210 ANGLE = 26127.8996 DIHED = 38033.9000 1-4 NB = 12681.1478 1-4 EEL = 163349.2295 VDWAALS = 88500.2682 EELEC = -1235813.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 17834.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703165.6954 EKtot = 193481.6659 EPtot = -896647.3613 BOND = 9981.9318 ANGLE = 26237.6441 DIHED = 38100.5566 1-4 NB = 12612.1062 1-4 EEL = 163268.8347 VDWAALS = 87463.2889 EELEC = -1234311.7236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 17835.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -703165.4431 EKtot = 194179.5383 EPtot = -897344.9814 BOND = 10153.2782 ANGLE = 26346.6741 DIHED = 38003.1227 1-4 NB = 12622.1520 1-4 EEL = 163156.5480 VDWAALS = 88049.9230 EELEC = -1235676.6793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 17836.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -703162.4114 EKtot = 194058.1572 EPtot = -897220.5686 BOND = 10072.4787 ANGLE = 26551.3066 DIHED = 37984.0960 1-4 NB = 12625.3192 1-4 EEL = 162956.0802 VDWAALS = 86974.5320 EELEC = -1234384.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 17837.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -703166.7123 EKtot = 194019.6015 EPtot = -897186.3138 BOND = 9940.2384 ANGLE = 26364.9004 DIHED = 38077.1010 1-4 NB = 12580.1463 1-4 EEL = 162974.6867 VDWAALS = 88360.9970 EELEC = -1235484.3838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 17838.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703166.3239 EKtot = 193635.7090 EPtot = -896802.0329 BOND = 9995.8360 ANGLE = 26120.4725 DIHED = 38018.7890 1-4 NB = 12603.5123 1-4 EEL = 163367.8594 VDWAALS = 88502.7697 EELEC = -1235411.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 17839.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703165.1044 EKtot = 193582.2207 EPtot = -896747.3251 BOND = 10013.3078 ANGLE = 26165.6861 DIHED = 38039.8932 1-4 NB = 12636.7530 1-4 EEL = 163275.1150 VDWAALS = 88560.1567 EELEC = -1235438.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 17840.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703164.7830 EKtot = 193453.5220 EPtot = -896618.3050 BOND = 9933.6438 ANGLE = 26147.3895 DIHED = 37995.8251 1-4 NB = 12669.5637 1-4 EEL = 163359.4987 VDWAALS = 87861.7056 EELEC = -1234585.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 17841.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703162.8675 EKtot = 193445.9933 EPtot = -896608.8608 BOND = 9927.0865 ANGLE = 26393.0567 DIHED = 38115.4713 1-4 NB = 12599.5476 1-4 EEL = 163292.9065 VDWAALS = 87793.6870 EELEC = -1234730.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 17842.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -703169.4060 EKtot = 194055.3674 EPtot = -897224.7734 BOND = 9868.9608 ANGLE = 26180.4030 DIHED = 38014.4300 1-4 NB = 12661.8296 1-4 EEL = 163284.8217 VDWAALS = 88360.1230 EELEC = -1235595.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 17843.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703164.2461 EKtot = 193696.2204 EPtot = -896860.4665 BOND = 9997.5266 ANGLE = 26232.2348 DIHED = 38107.4534 1-4 NB = 12695.8910 1-4 EEL = 163199.3762 VDWAALS = 88173.9821 EELEC = -1235266.9307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 17844.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703164.4788 EKtot = 193271.6608 EPtot = -896436.1396 BOND = 9960.1972 ANGLE = 26009.7417 DIHED = 38114.9321 1-4 NB = 12653.2779 1-4 EEL = 163317.5889 VDWAALS = 86851.4835 EELEC = -1233343.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 17845.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703165.2277 EKtot = 193807.4896 EPtot = -896972.7172 BOND = 9981.6849 ANGLE = 25951.7177 DIHED = 38001.9757 1-4 NB = 12618.6540 1-4 EEL = 163252.1042 VDWAALS = 88215.2882 EELEC = -1234994.1419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 17846.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703166.2753 EKtot = 193502.5475 EPtot = -896668.8229 BOND = 9945.8436 ANGLE = 26006.5525 DIHED = 37958.0636 1-4 NB = 12664.3390 1-4 EEL = 163219.2899 VDWAALS = 88810.8470 EELEC = -1235273.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 17847.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703165.3585 EKtot = 193823.9153 EPtot = -896989.2738 BOND = 10150.5074 ANGLE = 26119.7853 DIHED = 38049.2031 1-4 NB = 12655.4761 1-4 EEL = 163171.3965 VDWAALS = 88890.6048 EELEC = -1236026.2470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 17848.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703166.5100 EKtot = 194096.8855 EPtot = -897263.3955 BOND = 10054.6936 ANGLE = 26284.5908 DIHED = 37981.6033 1-4 NB = 12638.5593 1-4 EEL = 163117.4351 VDWAALS = 87595.8426 EELEC = -1234936.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 17849.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703167.3907 EKtot = 193705.5493 EPtot = -896872.9400 BOND = 9990.8649 ANGLE = 26305.0184 DIHED = 37932.0941 1-4 NB = 12654.9583 1-4 EEL = 163050.9872 VDWAALS = 87631.5814 EELEC = -1234438.4444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 17850.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703166.0125 EKtot = 193890.7362 EPtot = -897056.7487 BOND = 10038.2071 ANGLE = 26210.1098 DIHED = 38065.6718 1-4 NB = 12687.6765 1-4 EEL = 163309.4409 VDWAALS = 88938.0295 EELEC = -1236305.8843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 17851.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703162.8883 EKtot = 193860.1359 EPtot = -897023.0242 BOND = 9815.1339 ANGLE = 26480.3144 DIHED = 38053.3318 1-4 NB = 12682.9912 1-4 EEL = 163242.0124 VDWAALS = 88885.1587 EELEC = -1236181.9666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 17852.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703165.7043 EKtot = 193715.0072 EPtot = -896880.7115 BOND = 9942.7863 ANGLE = 26282.0490 DIHED = 38046.9980 1-4 NB = 12566.1191 1-4 EEL = 163282.5456 VDWAALS = 88053.1825 EELEC = -1235054.3920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 17853.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703162.7325 EKtot = 193417.0252 EPtot = -896579.7577 BOND = 9959.2282 ANGLE = 26206.7725 DIHED = 38093.6242 1-4 NB = 12628.1283 1-4 EEL = 163104.7826 VDWAALS = 88239.0540 EELEC = -1234811.3475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 17854.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703167.2080 EKtot = 193752.0689 EPtot = -896919.2769 BOND = 10114.3272 ANGLE = 26302.7379 DIHED = 38114.9781 1-4 NB = 12572.3543 1-4 EEL = 163008.1424 VDWAALS = 88742.5564 EELEC = -1235774.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 17855.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703163.9435 EKtot = 193870.9627 EPtot = -897034.9062 BOND = 9952.5344 ANGLE = 26289.1425 DIHED = 37972.5509 1-4 NB = 12684.4135 1-4 EEL = 163176.5619 VDWAALS = 88647.6211 EELEC = -1235757.7305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 17856.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -703166.4047 EKtot = 193175.0806 EPtot = -896341.4853 BOND = 9901.1572 ANGLE = 26332.0025 DIHED = 38069.5177 1-4 NB = 12658.4486 1-4 EEL = 163433.4933 VDWAALS = 87956.1760 EELEC = -1234692.2806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 17857.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -703164.6035 EKtot = 194106.7707 EPtot = -897271.3742 BOND = 9858.8996 ANGLE = 26238.9979 DIHED = 37969.1837 1-4 NB = 12543.7716 1-4 EEL = 163102.1144 VDWAALS = 88381.7045 EELEC = -1235366.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 17858.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703165.8731 EKtot = 193740.0944 EPtot = -896905.9675 BOND = 9899.2807 ANGLE = 26263.8841 DIHED = 38119.9013 1-4 NB = 12603.5477 1-4 EEL = 163237.5005 VDWAALS = 87704.4884 EELEC = -1234734.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 17859.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -703165.6314 EKtot = 193089.7648 EPtot = -896255.3963 BOND = 9924.4238 ANGLE = 26106.5596 DIHED = 38052.0265 1-4 NB = 12690.0773 1-4 EEL = 163129.5609 VDWAALS = 88033.8532 EELEC = -1234191.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 17860.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703165.2062 EKtot = 193979.9990 EPtot = -897145.2052 BOND = 10054.9728 ANGLE = 26224.1530 DIHED = 37985.2196 1-4 NB = 12652.6418 1-4 EEL = 163035.3147 VDWAALS = 88250.8125 EELEC = -1235348.3196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 17861.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703166.1828 EKtot = 193828.9956 EPtot = -896995.1785 BOND = 10054.7341 ANGLE = 26022.1724 DIHED = 38086.8516 1-4 NB = 12730.0806 1-4 EEL = 163285.9871 VDWAALS = 88196.0175 EELEC = -1235371.0217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 17862.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703163.4324 EKtot = 193360.9267 EPtot = -896524.3592 BOND = 9864.0700 ANGLE = 26503.1886 DIHED = 38054.8961 1-4 NB = 12649.5713 1-4 EEL = 163139.2953 VDWAALS = 87759.8676 EELEC = -1234495.2481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 17863.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703165.3307 EKtot = 193809.4762 EPtot = -896974.8069 BOND = 9882.3628 ANGLE = 26238.9637 DIHED = 37981.2335 1-4 NB = 12543.0013 1-4 EEL = 163182.1158 VDWAALS = 87829.9841 EELEC = -1234632.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 17864.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703162.7125 EKtot = 193444.5640 EPtot = -896607.2765 BOND = 9830.0601 ANGLE = 26190.4680 DIHED = 38069.2922 1-4 NB = 12623.2975 1-4 EEL = 163065.5671 VDWAALS = 87922.2756 EELEC = -1234308.2370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 17865.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -703161.6579 EKtot = 193200.2247 EPtot = -896361.8826 BOND = 9875.5797 ANGLE = 26361.6955 DIHED = 38059.6939 1-4 NB = 12709.6036 1-4 EEL = 163140.7590 VDWAALS = 88628.2411 EELEC = -1235137.4553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 17866.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703165.0215 EKtot = 193557.0396 EPtot = -896722.0611 BOND = 9879.5766 ANGLE = 26099.3667 DIHED = 38005.5941 1-4 NB = 12656.4611 1-4 EEL = 163182.6663 VDWAALS = 89105.2755 EELEC = -1235651.0014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 17867.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703164.3551 EKtot = 193590.4236 EPtot = -896754.7786 BOND = 9804.4328 ANGLE = 26071.4443 DIHED = 38132.5439 1-4 NB = 12711.5549 1-4 EEL = 163386.4078 VDWAALS = 88349.0727 EELEC = -1235210.2349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 17868.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703164.6460 EKtot = 193558.5398 EPtot = -896723.1858 BOND = 10025.0263 ANGLE = 26217.3134 DIHED = 37960.3901 1-4 NB = 12637.0829 1-4 EEL = 163100.6179 VDWAALS = 88617.8073 EELEC = -1235281.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 17869.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703164.5929 EKtot = 193795.8548 EPtot = -896960.4478 BOND = 9756.6879 ANGLE = 26084.5452 DIHED = 38072.3325 1-4 NB = 12701.9848 1-4 EEL = 163330.7753 VDWAALS = 88001.6649 EELEC = -1234908.4384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 17870.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703168.7689 EKtot = 193979.4354 EPtot = -897148.2043 BOND = 9753.9621 ANGLE = 26060.0740 DIHED = 38140.8466 1-4 NB = 12724.2350 1-4 EEL = 163211.0553 VDWAALS = 88098.7181 EELEC = -1235137.0953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 17871.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703163.4161 EKtot = 193687.5611 EPtot = -896850.9772 BOND = 9949.0795 ANGLE = 26032.6733 DIHED = 38051.5482 1-4 NB = 12615.3106 1-4 EEL = 163158.0700 VDWAALS = 87331.1086 EELEC = -1233988.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 17872.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703164.6518 EKtot = 193814.0163 EPtot = -896978.6681 BOND = 9969.0457 ANGLE = 25978.8012 DIHED = 38047.6320 1-4 NB = 12640.4948 1-4 EEL = 163252.0174 VDWAALS = 88281.3450 EELEC = -1235148.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 17873.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703161.8874 EKtot = 193330.0861 EPtot = -896491.9735 BOND = 9769.9712 ANGLE = 26160.0226 DIHED = 38041.4758 1-4 NB = 12647.8529 1-4 EEL = 163347.5236 VDWAALS = 88835.0131 EELEC = -1235293.8327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 17874.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703163.3489 EKtot = 193911.5542 EPtot = -897074.9031 BOND = 9941.2094 ANGLE = 26161.3429 DIHED = 37986.6253 1-4 NB = 12572.7437 1-4 EEL = 163226.5852 VDWAALS = 88013.4994 EELEC = -1234976.9089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 17875.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703162.4096 EKtot = 193493.0270 EPtot = -896655.4366 BOND = 9903.3523 ANGLE = 26167.8911 DIHED = 37982.7438 1-4 NB = 12663.3676 1-4 EEL = 163340.5421 VDWAALS = 87135.4674 EELEC = -1233848.8009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 17876.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703168.6277 EKtot = 193852.7966 EPtot = -897021.4243 BOND = 9938.1624 ANGLE = 25914.4511 DIHED = 38018.6002 1-4 NB = 12656.7357 1-4 EEL = 163194.7749 VDWAALS = 87859.8099 EELEC = -1234603.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 17877.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703170.6873 EKtot = 194039.8354 EPtot = -897210.5227 BOND = 9960.3171 ANGLE = 26184.0276 DIHED = 38041.4297 1-4 NB = 12642.6980 1-4 EEL = 163181.6401 VDWAALS = 87956.1069 EELEC = -1235176.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 17878.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703163.6926 EKtot = 193325.5685 EPtot = -896489.2611 BOND = 9843.0409 ANGLE = 26332.8984 DIHED = 38030.2424 1-4 NB = 12650.3024 1-4 EEL = 163117.8044 VDWAALS = 88654.6162 EELEC = -1235118.1658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 17879.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703160.0065 EKtot = 193702.4330 EPtot = -896862.4395 BOND = 9992.4157 ANGLE = 26163.0817 DIHED = 38099.7872 1-4 NB = 12646.4269 1-4 EEL = 163284.7616 VDWAALS = 89367.9983 EELEC = -1236416.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 17880.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703163.5486 EKtot = 193411.2528 EPtot = -896574.8015 BOND = 9885.8967 ANGLE = 26287.9772 DIHED = 37921.4535 1-4 NB = 12676.1116 1-4 EEL = 163181.9437 VDWAALS = 87966.7624 EELEC = -1234494.9464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 17881.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703168.3327 EKtot = 193707.5559 EPtot = -896875.8886 BOND = 9875.2257 ANGLE = 26215.4106 DIHED = 38030.3581 1-4 NB = 12706.5421 1-4 EEL = 163176.2670 VDWAALS = 87625.7281 EELEC = -1234505.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 17882.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703164.7507 EKtot = 193395.7149 EPtot = -896560.4656 BOND = 9929.9421 ANGLE = 26108.5078 DIHED = 38008.2340 1-4 NB = 12668.2847 1-4 EEL = 163255.7115 VDWAALS = 87917.3313 EELEC = -1234448.4771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 17883.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703166.8009 EKtot = 193606.9202 EPtot = -896773.7211 BOND = 9918.6744 ANGLE = 26187.7677 DIHED = 38057.2367 1-4 NB = 12627.6722 1-4 EEL = 163268.4362 VDWAALS = 87556.3296 EELEC = -1234389.8378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 17884.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -703162.1830 EKtot = 192999.0568 EPtot = -896161.2398 BOND = 10018.3860 ANGLE = 26279.2804 DIHED = 38155.6290 1-4 NB = 12646.7333 1-4 EEL = 163313.4298 VDWAALS = 88054.4117 EELEC = -1234629.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 17885.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703160.8510 EKtot = 193509.9301 EPtot = -896670.7811 BOND = 9968.1356 ANGLE = 26162.4979 DIHED = 38101.4334 1-4 NB = 12635.7951 1-4 EEL = 163306.1844 VDWAALS = 89061.4263 EELEC = -1235906.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 17886.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -703160.7879 EKtot = 193144.9092 EPtot = -896305.6971 BOND = 9867.5458 ANGLE = 26298.2768 DIHED = 38091.0163 1-4 NB = 12588.2833 1-4 EEL = 163231.4508 VDWAALS = 88343.5058 EELEC = -1234725.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 17887.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703165.5377 EKtot = 193455.5069 EPtot = -896621.0446 BOND = 9997.9698 ANGLE = 26190.5201 DIHED = 38050.0787 1-4 NB = 12547.3787 1-4 EEL = 163169.5046 VDWAALS = 87179.2444 EELEC = -1233755.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 17888.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703165.6409 EKtot = 193794.7889 EPtot = -896960.4297 BOND = 10020.6405 ANGLE = 25916.0556 DIHED = 38008.7314 1-4 NB = 12672.3012 1-4 EEL = 163343.2084 VDWAALS = 87936.3104 EELEC = -1234857.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 17889.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703165.9748 EKtot = 193940.5200 EPtot = -897106.4948 BOND = 9868.8496 ANGLE = 26182.4253 DIHED = 37954.5673 1-4 NB = 12635.1259 1-4 EEL = 163315.2557 VDWAALS = 88382.8839 EELEC = -1235445.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 17890.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703163.5605 EKtot = 193602.1405 EPtot = -896765.7010 BOND = 9924.9257 ANGLE = 26223.2207 DIHED = 38019.5936 1-4 NB = 12637.0840 1-4 EEL = 163018.4758 VDWAALS = 88258.4169 EELEC = -1234847.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 17891.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703168.2368 EKtot = 193626.4755 EPtot = -896794.7123 BOND = 9775.3853 ANGLE = 26152.6696 DIHED = 38068.2299 1-4 NB = 12655.3417 1-4 EEL = 163274.4238 VDWAALS = 88125.4383 EELEC = -1234846.2008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 17892.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703164.8126 EKtot = 193624.6582 EPtot = -896789.4708 BOND = 10091.6595 ANGLE = 25984.2299 DIHED = 37983.6155 1-4 NB = 12616.5785 1-4 EEL = 163278.2172 VDWAALS = 87154.1018 EELEC = -1233897.8731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 17893.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703164.5920 EKtot = 193309.4516 EPtot = -896474.0437 BOND = 9933.9752 ANGLE = 26207.6155 DIHED = 38044.4911 1-4 NB = 12618.8183 1-4 EEL = 163331.7179 VDWAALS = 87542.9649 EELEC = -1234153.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 17894.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703166.3671 EKtot = 193619.7083 EPtot = -896786.0754 BOND = 9947.5195 ANGLE = 26401.6192 DIHED = 38053.1414 1-4 NB = 12615.6341 1-4 EEL = 163236.7634 VDWAALS = 88593.7943 EELEC = -1235634.5473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 17895.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -703159.0731 EKtot = 193128.9245 EPtot = -896287.9976 BOND = 9950.3633 ANGLE = 26284.3577 DIHED = 38128.3869 1-4 NB = 12651.4958 1-4 EEL = 163234.9775 VDWAALS = 87995.5522 EELEC = -1234533.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 17896.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -703162.4818 EKtot = 192978.2966 EPtot = -896140.7784 BOND = 9900.2965 ANGLE = 26348.0761 DIHED = 38055.7175 1-4 NB = 12676.8788 1-4 EEL = 163369.4639 VDWAALS = 87736.0737 EELEC = -1234227.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 17897.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703164.2887 EKtot = 193404.4189 EPtot = -896568.7076 BOND = 9897.8705 ANGLE = 26139.5265 DIHED = 37924.0233 1-4 NB = 12610.6062 1-4 EEL = 163384.0647 VDWAALS = 87608.7386 EELEC = -1234133.5373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 17898.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703168.7615 EKtot = 193561.3906 EPtot = -896730.1521 BOND = 9755.2108 ANGLE = 26163.6324 DIHED = 38051.6205 1-4 NB = 12643.5975 1-4 EEL = 163107.7498 VDWAALS = 88188.9781 EELEC = -1234640.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 17899.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703164.0551 EKtot = 193381.4797 EPtot = -896545.5348 BOND = 9881.6765 ANGLE = 26250.6589 DIHED = 38053.8476 1-4 NB = 12579.1900 1-4 EEL = 163061.4134 VDWAALS = 87748.6475 EELEC = -1234120.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 17900.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703167.0559 EKtot = 193873.3224 EPtot = -897040.3783 BOND = 9866.8790 ANGLE = 25972.7539 DIHED = 38017.0981 1-4 NB = 12672.9705 1-4 EEL = 163053.1856 VDWAALS = 88751.5644 EELEC = -1235374.8298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 17901.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703167.4438 EKtot = 193560.3931 EPtot = -896727.8368 BOND = 9852.8302 ANGLE = 26213.5489 DIHED = 38054.5677 1-4 NB = 12634.6896 1-4 EEL = 163185.0790 VDWAALS = 88221.8344 EELEC = -1234890.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 17902.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703166.0490 EKtot = 193594.4929 EPtot = -896760.5419 BOND = 9898.4922 ANGLE = 26329.0041 DIHED = 38000.4113 1-4 NB = 12693.3621 1-4 EEL = 163209.5385 VDWAALS = 88302.2557 EELEC = -1235193.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 17903.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703167.0870 EKtot = 193408.7961 EPtot = -896575.8830 BOND = 9970.3796 ANGLE = 26348.3724 DIHED = 38040.6507 1-4 NB = 12649.5037 1-4 EEL = 163143.5044 VDWAALS = 87434.5284 EELEC = -1234162.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 17904.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -703163.4782 EKtot = 193896.3883 EPtot = -897059.8665 BOND = 9844.6711 ANGLE = 26167.0981 DIHED = 38091.7970 1-4 NB = 12662.6889 1-4 EEL = 163244.7607 VDWAALS = 87779.1470 EELEC = -1234850.0292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 17905.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703167.3352 EKtot = 193875.6560 EPtot = -897042.9912 BOND = 9949.9756 ANGLE = 26253.6049 DIHED = 38014.6455 1-4 NB = 12573.1670 1-4 EEL = 163201.3385 VDWAALS = 87787.1060 EELEC = -1234822.8286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 17906.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703164.0488 EKtot = 193711.5491 EPtot = -896875.5979 BOND = 10080.2046 ANGLE = 26197.6381 DIHED = 38095.8504 1-4 NB = 12654.8196 1-4 EEL = 163126.6998 VDWAALS = 87692.6134 EELEC = -1234723.4238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 17907.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -703167.3541 EKtot = 194078.4653 EPtot = -897245.8194 BOND = 10010.8515 ANGLE = 26067.8047 DIHED = 38048.1592 1-4 NB = 12699.7687 1-4 EEL = 163051.3965 VDWAALS = 88042.3826 EELEC = -1235166.1827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 17908.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703167.0899 EKtot = 193482.2617 EPtot = -896649.3516 BOND = 9865.5641 ANGLE = 26378.8586 DIHED = 38039.7335 1-4 NB = 12638.3124 1-4 EEL = 163299.7922 VDWAALS = 87315.3038 EELEC = -1234186.9161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 17909.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703163.2823 EKtot = 193628.0781 EPtot = -896791.3605 BOND = 9983.2275 ANGLE = 26339.9896 DIHED = 38053.2443 1-4 NB = 12691.5795 1-4 EEL = 163294.9683 VDWAALS = 87859.8931 EELEC = -1235014.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 17910.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703168.4717 EKtot = 193944.7166 EPtot = -897113.1883 BOND = 9861.5483 ANGLE = 26247.3612 DIHED = 38098.3478 1-4 NB = 12651.9455 1-4 EEL = 163111.9313 VDWAALS = 88345.7897 EELEC = -1235430.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 17911.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703164.8785 EKtot = 193596.9680 EPtot = -896761.8465 BOND = 9860.5294 ANGLE = 26139.8876 DIHED = 37974.3159 1-4 NB = 12654.3405 1-4 EEL = 163371.0815 VDWAALS = 88982.4777 EELEC = -1235744.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 17912.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703165.3846 EKtot = 193787.2808 EPtot = -896952.6654 BOND = 9851.9139 ANGLE = 26223.0906 DIHED = 38034.1670 1-4 NB = 12655.9745 1-4 EEL = 163009.2334 VDWAALS = 88172.0763 EELEC = -1234899.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 17913.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703167.0371 EKtot = 193696.4559 EPtot = -896863.4930 BOND = 10048.8895 ANGLE = 26041.3718 DIHED = 38007.4720 1-4 NB = 12575.4509 1-4 EEL = 163268.2330 VDWAALS = 88183.0007 EELEC = -1234987.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 17914.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703165.7242 EKtot = 193544.2823 EPtot = -896710.0065 BOND = 9866.1643 ANGLE = 26130.6646 DIHED = 38102.4398 1-4 NB = 12647.9403 1-4 EEL = 163105.6717 VDWAALS = 88714.2437 EELEC = -1235277.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 17915.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703167.1013 EKtot = 193905.0373 EPtot = -897072.1387 BOND = 9882.4496 ANGLE = 26276.6339 DIHED = 37982.6428 1-4 NB = 12681.6352 1-4 EEL = 163153.4375 VDWAALS = 87926.9350 EELEC = -1234975.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 17916.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -703167.8589 EKtot = 193123.7719 EPtot = -896291.6308 BOND = 9969.9982 ANGLE = 26248.3308 DIHED = 37950.1959 1-4 NB = 12603.8855 1-4 EEL = 163066.1788 VDWAALS = 88296.0518 EELEC = -1234426.2718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 17917.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703166.6996 EKtot = 193620.2369 EPtot = -896786.9365 BOND = 9961.1875 ANGLE = 26257.6546 DIHED = 37953.9527 1-4 NB = 12628.0757 1-4 EEL = 163320.1060 VDWAALS = 88171.1694 EELEC = -1235079.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 17918.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703167.1372 EKtot = 193737.6901 EPtot = -896904.8273 BOND = 9856.0147 ANGLE = 26157.3357 DIHED = 37957.4041 1-4 NB = 12602.9630 1-4 EEL = 163313.4548 VDWAALS = 88185.8751 EELEC = -1234977.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 17919.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703166.6511 EKtot = 193465.2332 EPtot = -896631.8843 BOND = 9875.8115 ANGLE = 26223.1170 DIHED = 37970.1676 1-4 NB = 12628.7688 1-4 EEL = 163239.2797 VDWAALS = 87373.7969 EELEC = -1233942.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 17920.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703167.7813 EKtot = 193847.5585 EPtot = -897015.3398 BOND = 9816.4118 ANGLE = 26166.1560 DIHED = 37880.8937 1-4 NB = 12681.1823 1-4 EEL = 163150.1294 VDWAALS = 88417.9113 EELEC = -1235128.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 17921.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703167.2487 EKtot = 193829.9134 EPtot = -896997.1620 BOND = 9825.7245 ANGLE = 26100.0004 DIHED = 38048.5869 1-4 NB = 12647.2794 1-4 EEL = 163320.9528 VDWAALS = 88107.0641 EELEC = -1235046.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 17922.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -703158.8745 EKtot = 193171.8300 EPtot = -896330.7044 BOND = 10026.1268 ANGLE = 26385.4023 DIHED = 37982.5034 1-4 NB = 12686.4400 1-4 EEL = 163187.7645 VDWAALS = 87892.6874 EELEC = -1234491.6288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 17923.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703165.0085 EKtot = 193995.6812 EPtot = -897160.6898 BOND = 9809.1200 ANGLE = 26230.9267 DIHED = 38066.6837 1-4 NB = 12616.2119 1-4 EEL = 163140.4879 VDWAALS = 88274.9684 EELEC = -1235299.0882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 17924.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703167.0562 EKtot = 193588.8268 EPtot = -896755.8830 BOND = 9930.5595 ANGLE = 25925.3503 DIHED = 38048.7939 1-4 NB = 12712.9035 1-4 EEL = 163268.1695 VDWAALS = 88579.7155 EELEC = -1235221.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 17925.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -703167.4754 EKtot = 193972.4420 EPtot = -897139.9174 BOND = 9820.4802 ANGLE = 26190.6814 DIHED = 37959.6738 1-4 NB = 12690.0156 1-4 EEL = 163102.8483 VDWAALS = 87561.6605 EELEC = -1234465.2772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 17926.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703163.8462 EKtot = 193767.0337 EPtot = -896930.8799 BOND = 9879.3054 ANGLE = 26364.4030 DIHED = 37971.3738 1-4 NB = 12713.7203 1-4 EEL = 163052.9729 VDWAALS = 88847.6215 EELEC = -1235760.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 17927.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703168.0574 EKtot = 193694.5540 EPtot = -896862.6113 BOND = 9742.9739 ANGLE = 26108.0152 DIHED = 37977.4688 1-4 NB = 12628.6710 1-4 EEL = 163319.3240 VDWAALS = 87286.7187 EELEC = -1233925.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 17928.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703168.9713 EKtot = 193759.6536 EPtot = -896928.6249 BOND = 9927.4282 ANGLE = 26142.1490 DIHED = 38053.8075 1-4 NB = 12648.0880 1-4 EEL = 163191.3773 VDWAALS = 87880.6559 EELEC = -1234772.1307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 17929.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703168.8702 EKtot = 193528.1800 EPtot = -896697.0502 BOND = 9895.8527 ANGLE = 26132.5960 DIHED = 38010.2786 1-4 NB = 12682.9238 1-4 EEL = 163277.5645 VDWAALS = 87812.1572 EELEC = -1234508.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 17930.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703163.4357 EKtot = 193639.1117 EPtot = -896802.5474 BOND = 10027.7432 ANGLE = 26115.7449 DIHED = 37946.3790 1-4 NB = 12514.3719 1-4 EEL = 163048.5327 VDWAALS = 87984.3916 EELEC = -1234439.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 17931.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703164.9743 EKtot = 193992.0993 EPtot = -897157.0736 BOND = 9949.7846 ANGLE = 26262.4635 DIHED = 37988.1595 1-4 NB = 12579.0372 1-4 EEL = 163153.4929 VDWAALS = 87700.2297 EELEC = -1234790.2410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 17932.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703164.5191 EKtot = 193746.7420 EPtot = -896911.2611 BOND = 10052.6665 ANGLE = 25955.3598 DIHED = 38043.3318 1-4 NB = 12608.6810 1-4 EEL = 163336.6610 VDWAALS = 88321.7203 EELEC = -1235229.6816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 17933.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703161.1730 EKtot = 193676.1547 EPtot = -896837.3277 BOND = 9873.6294 ANGLE = 26197.1182 DIHED = 37977.8726 1-4 NB = 12652.7418 1-4 EEL = 163352.4475 VDWAALS = 87206.4081 EELEC = -1234097.5453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 17934.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703163.4981 EKtot = 193765.2004 EPtot = -896928.6985 BOND = 9900.5698 ANGLE = 26273.2923 DIHED = 37975.2539 1-4 NB = 12647.5370 1-4 EEL = 163316.7708 VDWAALS = 88180.4789 EELEC = -1235222.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 17935.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703165.8528 EKtot = 193334.2908 EPtot = -896500.1436 BOND = 9889.4348 ANGLE = 26260.6456 DIHED = 37974.9922 1-4 NB = 12625.3482 1-4 EEL = 163049.5871 VDWAALS = 88258.7192 EELEC = -1234558.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 17936.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703161.7926 EKtot = 193348.5147 EPtot = -896510.3073 BOND = 10032.5895 ANGLE = 26147.8790 DIHED = 38070.4945 1-4 NB = 12631.2342 1-4 EEL = 163242.3908 VDWAALS = 87622.7317 EELEC = -1234257.6271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 17937.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703164.5524 EKtot = 193737.7001 EPtot = -896902.2525 BOND = 9827.4463 ANGLE = 26378.2422 DIHED = 37984.0150 1-4 NB = 12684.6518 1-4 EEL = 163104.5015 VDWAALS = 88608.2970 EELEC = -1235489.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 17938.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -703167.0860 EKtot = 194043.3872 EPtot = -897210.4733 BOND = 9837.3724 ANGLE = 26402.6221 DIHED = 38088.9217 1-4 NB = 12652.9494 1-4 EEL = 163216.4190 VDWAALS = 88664.3996 EELEC = -1236073.1575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 17939.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703164.5588 EKtot = 193618.2858 EPtot = -896782.8446 BOND = 9894.9391 ANGLE = 26255.0105 DIHED = 38065.0408 1-4 NB = 12664.2659 1-4 EEL = 163073.7811 VDWAALS = 88047.0953 EELEC = -1234782.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 17940.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703162.6853 EKtot = 193363.6561 EPtot = -896526.3414 BOND = 9774.1908 ANGLE = 26474.0365 DIHED = 38077.4709 1-4 NB = 12555.5516 1-4 EEL = 163355.0679 VDWAALS = 88496.6135 EELEC = -1235259.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 17941.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703166.3763 EKtot = 193328.8083 EPtot = -896495.1846 BOND = 9800.9155 ANGLE = 26261.3154 DIHED = 38097.2466 1-4 NB = 12612.7167 1-4 EEL = 163051.7471 VDWAALS = 87772.0145 EELEC = -1234091.1403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 17942.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703163.9951 EKtot = 193587.1638 EPtot = -896751.1590 BOND = 10006.5112 ANGLE = 26247.7834 DIHED = 37970.3943 1-4 NB = 12631.1926 1-4 EEL = 163191.5230 VDWAALS = 87335.8625 EELEC = -1234134.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 17943.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703165.2512 EKtot = 193663.5288 EPtot = -896828.7800 BOND = 9952.6956 ANGLE = 26182.4909 DIHED = 37976.4967 1-4 NB = 12636.3402 1-4 EEL = 163116.3232 VDWAALS = 88632.9223 EELEC = -1235326.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 17944.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703161.3404 EKtot = 193346.2088 EPtot = -896507.5493 BOND = 9857.3971 ANGLE = 26264.7178 DIHED = 37929.5907 1-4 NB = 12654.4806 1-4 EEL = 163127.3343 VDWAALS = 88348.3578 EELEC = -1234689.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 17945.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703163.2547 EKtot = 193283.8379 EPtot = -896447.0926 BOND = 10054.4366 ANGLE = 26123.1130 DIHED = 37899.6359 1-4 NB = 12546.8424 1-4 EEL = 163278.0186 VDWAALS = 87939.4985 EELEC = -1234288.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 17946.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703163.4231 EKtot = 193617.2556 EPtot = -896780.6787 BOND = 9991.1060 ANGLE = 26162.5999 DIHED = 37919.9938 1-4 NB = 12718.0172 1-4 EEL = 163465.3921 VDWAALS = 88168.3053 EELEC = -1235206.0931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 17947.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703165.7032 EKtot = 193889.0601 EPtot = -897054.7634 BOND = 9818.2417 ANGLE = 26010.8236 DIHED = 38102.1373 1-4 NB = 12693.0304 1-4 EEL = 163312.8342 VDWAALS = 88045.8913 EELEC = -1235037.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 17948.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703163.1672 EKtot = 193893.8655 EPtot = -897057.0328 BOND = 9916.7341 ANGLE = 26167.1355 DIHED = 38174.5696 1-4 NB = 12580.3149 1-4 EEL = 163090.1346 VDWAALS = 88943.7688 EELEC = -1235929.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 17949.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703163.9258 EKtot = 193606.2369 EPtot = -896770.1628 BOND = 9825.8048 ANGLE = 26121.1027 DIHED = 38115.3299 1-4 NB = 12649.9272 1-4 EEL = 163278.0473 VDWAALS = 88475.2618 EELEC = -1235235.6366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 17950.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703162.2606 EKtot = 193628.4112 EPtot = -896790.6718 BOND = 9965.7667 ANGLE = 26068.5891 DIHED = 37962.8723 1-4 NB = 12755.6470 1-4 EEL = 163336.5575 VDWAALS = 87599.5843 EELEC = -1234479.6889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 17951.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703164.5782 EKtot = 193549.0464 EPtot = -896713.6246 BOND = 9935.4693 ANGLE = 26218.1605 DIHED = 37983.5974 1-4 NB = 12658.0609 1-4 EEL = 163337.6985 VDWAALS = 88145.4064 EELEC = -1234992.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 17952.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703163.4089 EKtot = 193287.0671 EPtot = -896450.4759 BOND = 9861.5427 ANGLE = 26120.8710 DIHED = 37913.5445 1-4 NB = 12653.9257 1-4 EEL = 163212.0929 VDWAALS = 88565.1028 EELEC = -1234777.5557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 17953.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703162.2486 EKtot = 193499.9047 EPtot = -896662.1533 BOND = 9839.2348 ANGLE = 25941.7499 DIHED = 38048.2233 1-4 NB = 12584.7991 1-4 EEL = 163272.5787 VDWAALS = 87922.5105 EELEC = -1234271.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 17954.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703165.7220 EKtot = 193866.7994 EPtot = -897032.5214 BOND = 9681.9793 ANGLE = 26501.0688 DIHED = 38023.1916 1-4 NB = 12652.0690 1-4 EEL = 163088.9857 VDWAALS = 88278.2129 EELEC = -1235258.0287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 17955.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703165.2144 EKtot = 193611.1020 EPtot = -896776.3165 BOND = 9890.3011 ANGLE = 26099.8724 DIHED = 38041.4118 1-4 NB = 12632.3111 1-4 EEL = 163346.6175 VDWAALS = 87927.2732 EELEC = -1234714.1036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 17956.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703163.4253 EKtot = 193310.9230 EPtot = -896474.3483 BOND = 9883.1984 ANGLE = 26143.8085 DIHED = 38107.5528 1-4 NB = 12746.2182 1-4 EEL = 163136.5699 VDWAALS = 88370.9575 EELEC = -1234862.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 17957.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -703161.3166 EKtot = 193298.4176 EPtot = -896459.7342 BOND = 9864.3903 ANGLE = 26211.3803 DIHED = 38001.5541 1-4 NB = 12585.8685 1-4 EEL = 163176.8830 VDWAALS = 87349.1672 EELEC = -1233648.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 17958.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703164.3758 EKtot = 193614.9894 EPtot = -896779.3651 BOND = 9871.1391 ANGLE = 26243.0555 DIHED = 38143.1468 1-4 NB = 12620.3555 1-4 EEL = 163060.5865 VDWAALS = 88866.9358 EELEC = -1235584.5843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 17959.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703165.1712 EKtot = 193874.2679 EPtot = -897039.4392 BOND = 9878.4133 ANGLE = 26025.1925 DIHED = 38116.7703 1-4 NB = 12624.4151 1-4 EEL = 163143.1704 VDWAALS = 87501.2473 EELEC = -1234328.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 17960.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703162.3928 EKtot = 193918.8385 EPtot = -897081.2313 BOND = 9849.2089 ANGLE = 26260.3992 DIHED = 38100.7273 1-4 NB = 12687.6287 1-4 EEL = 163281.7811 VDWAALS = 87589.5952 EELEC = -1234850.5718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 17961.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703161.9478 EKtot = 193619.6534 EPtot = -896781.6012 BOND = 9809.0652 ANGLE = 25995.0003 DIHED = 37958.3898 1-4 NB = 12744.1355 1-4 EEL = 163212.5499 VDWAALS = 88066.9531 EELEC = -1234567.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 17962.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703162.1064 EKtot = 193781.8090 EPtot = -896943.9154 BOND = 9874.3288 ANGLE = 26023.7913 DIHED = 37956.1632 1-4 NB = 12660.5644 1-4 EEL = 163338.5251 VDWAALS = 88303.5721 EELEC = -1235100.8604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 17963.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703165.2198 EKtot = 193546.4074 EPtot = -896711.6272 BOND = 9867.1235 ANGLE = 26116.5405 DIHED = 38072.9768 1-4 NB = 12683.6867 1-4 EEL = 163106.1163 VDWAALS = 88334.8271 EELEC = -1234892.8980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 17964.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703164.0018 EKtot = 193618.9277 EPtot = -896782.9295 BOND = 9908.5365 ANGLE = 26253.1586 DIHED = 37967.6834 1-4 NB = 12616.3784 1-4 EEL = 163176.5121 VDWAALS = 88037.5693 EELEC = -1234742.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 17965.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703162.9611 EKtot = 193741.5301 EPtot = -896904.4912 BOND = 9891.2314 ANGLE = 26222.0171 DIHED = 38007.6671 1-4 NB = 12546.4498 1-4 EEL = 163221.0492 VDWAALS = 89103.6061 EELEC = -1235896.5118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 17966.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703161.9299 EKtot = 193384.1752 EPtot = -896546.1051 BOND = 9921.4667 ANGLE = 26324.3608 DIHED = 38024.7676 1-4 NB = 12639.9664 1-4 EEL = 163277.6626 VDWAALS = 88108.2348 EELEC = -1234842.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 17967.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703168.2145 EKtot = 193958.7519 EPtot = -897126.9663 BOND = 9864.7980 ANGLE = 26079.5634 DIHED = 37976.6681 1-4 NB = 12681.2074 1-4 EEL = 163221.6739 VDWAALS = 88233.3175 EELEC = -1235184.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 17968.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703166.4235 EKtot = 193716.6381 EPtot = -896883.0617 BOND = 9746.2878 ANGLE = 26094.0727 DIHED = 38048.5691 1-4 NB = 12681.6043 1-4 EEL = 163210.4038 VDWAALS = 87863.7787 EELEC = -1234527.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 17969.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703170.1666 EKtot = 194039.0999 EPtot = -897209.2665 BOND = 9948.9674 ANGLE = 26183.7630 DIHED = 37979.6636 1-4 NB = 12594.3683 1-4 EEL = 163094.0675 VDWAALS = 87737.1154 EELEC = -1234747.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 17970.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703168.0806 EKtot = 193939.2843 EPtot = -897107.3649 BOND = 9812.8593 ANGLE = 26184.8345 DIHED = 37981.7332 1-4 NB = 12622.3466 1-4 EEL = 163182.2765 VDWAALS = 87844.3359 EELEC = -1234735.7508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 17971.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703166.5886 EKtot = 193647.8395 EPtot = -896814.4281 BOND = 9932.4729 ANGLE = 26204.4817 DIHED = 37908.5220 1-4 NB = 12673.2384 1-4 EEL = 163257.7503 VDWAALS = 87107.3442 EELEC = -1233898.2375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 17972.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703166.4486 EKtot = 193795.3497 EPtot = -896961.7983 BOND = 10099.2668 ANGLE = 26074.4699 DIHED = 37987.6159 1-4 NB = 12543.5108 1-4 EEL = 163126.5726 VDWAALS = 88139.8203 EELEC = -1234933.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 17973.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703165.8295 EKtot = 193945.7526 EPtot = -897111.5821 BOND = 9969.0086 ANGLE = 26046.9188 DIHED = 37988.8121 1-4 NB = 12662.8500 1-4 EEL = 163220.5950 VDWAALS = 88514.1106 EELEC = -1235513.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 17974.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703164.0315 EKtot = 193279.0185 EPtot = -896443.0500 BOND = 9913.0994 ANGLE = 26281.9983 DIHED = 38037.3005 1-4 NB = 12618.5638 1-4 EEL = 163145.3613 VDWAALS = 88284.2605 EELEC = -1234723.6338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 17975.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703165.7586 EKtot = 193675.9588 EPtot = -896841.7175 BOND = 9997.2850 ANGLE = 26279.6875 DIHED = 38014.5295 1-4 NB = 12627.1527 1-4 EEL = 163174.3831 VDWAALS = 87660.7245 EELEC = -1234595.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 17976.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703166.5686 EKtot = 193636.7016 EPtot = -896803.2702 BOND = 9945.1372 ANGLE = 26405.6651 DIHED = 38014.1448 1-4 NB = 12608.5409 1-4 EEL = 163299.8098 VDWAALS = 88201.6233 EELEC = -1235278.1914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 17977.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703167.6977 EKtot = 193980.3737 EPtot = -897148.0714 BOND = 10020.4050 ANGLE = 26215.5707 DIHED = 37996.5745 1-4 NB = 12717.5593 1-4 EEL = 162976.2776 VDWAALS = 88205.8013 EELEC = -1235280.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 17978.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703166.6759 EKtot = 193570.8276 EPtot = -896737.5035 BOND = 9909.1711 ANGLE = 26327.5043 DIHED = 37991.7028 1-4 NB = 12612.5536 1-4 EEL = 163162.0841 VDWAALS = 88668.4269 EELEC = -1235408.9463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 17979.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -703166.4635 EKtot = 194120.1520 EPtot = -897286.6155 BOND = 9880.1538 ANGLE = 26287.5469 DIHED = 38013.7016 1-4 NB = 12567.6182 1-4 EEL = 162990.5509 VDWAALS = 87764.9893 EELEC = -1234791.1761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 17980.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703162.1505 EKtot = 193824.4356 EPtot = -896986.5860 BOND = 9938.3953 ANGLE = 26206.7732 DIHED = 38125.7026 1-4 NB = 12631.6107 1-4 EEL = 163425.8913 VDWAALS = 87345.4296 EELEC = -1234660.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 17981.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703168.9613 EKtot = 194040.2080 EPtot = -897209.1693 BOND = 9900.3444 ANGLE = 26212.8984 DIHED = 38013.1625 1-4 NB = 12692.2640 1-4 EEL = 163108.4703 VDWAALS = 87713.8850 EELEC = -1234850.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 17982.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703167.6840 EKtot = 193452.5003 EPtot = -896620.1843 BOND = 9870.7532 ANGLE = 26357.5230 DIHED = 37924.6477 1-4 NB = 12674.9225 1-4 EEL = 163070.9350 VDWAALS = 87903.2401 EELEC = -1234422.2059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 17983.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703167.9866 EKtot = 193743.7188 EPtot = -896911.7054 BOND = 9793.3088 ANGLE = 26179.1494 DIHED = 38047.8835 1-4 NB = 12639.5731 1-4 EEL = 163204.6519 VDWAALS = 88195.6422 EELEC = -1234971.9144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 17984.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703162.4065 EKtot = 193619.9456 EPtot = -896782.3521 BOND = 9979.7854 ANGLE = 26220.0670 DIHED = 38134.9274 1-4 NB = 12621.7821 1-4 EEL = 163179.8065 VDWAALS = 87676.4333 EELEC = -1234595.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 17985.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703161.5754 EKtot = 193846.9195 EPtot = -897008.4949 BOND = 9806.0604 ANGLE = 26287.1275 DIHED = 37985.7935 1-4 NB = 12648.6096 1-4 EEL = 163226.5733 VDWAALS = 88342.1802 EELEC = -1235304.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 17986.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703166.3667 EKtot = 193813.5116 EPtot = -896979.8782 BOND = 10137.1028 ANGLE = 26117.9311 DIHED = 37926.1706 1-4 NB = 12568.7843 1-4 EEL = 163033.2985 VDWAALS = 87393.6120 EELEC = -1234156.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 17987.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703164.3564 EKtot = 193530.6803 EPtot = -896695.0367 BOND = 10028.4010 ANGLE = 26019.9057 DIHED = 37980.2523 1-4 NB = 12627.4156 1-4 EEL = 163079.1040 VDWAALS = 88142.8262 EELEC = -1234572.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 17988.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703162.0455 EKtot = 193665.0248 EPtot = -896827.0703 BOND = 10005.6143 ANGLE = 26071.3344 DIHED = 38079.5714 1-4 NB = 12611.7839 1-4 EEL = 163158.5992 VDWAALS = 87841.4626 EELEC = -1234595.4361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 17989.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703159.8462 EKtot = 193268.7233 EPtot = -896428.5695 BOND = 9974.1213 ANGLE = 26352.6187 DIHED = 37925.6345 1-4 NB = 12569.5322 1-4 EEL = 163175.3958 VDWAALS = 87828.7227 EELEC = -1234254.5948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 17990.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -703163.0583 EKtot = 193126.1213 EPtot = -896289.1796 BOND = 9757.4289 ANGLE = 26261.1700 DIHED = 38029.5661 1-4 NB = 12656.7595 1-4 EEL = 163082.5789 VDWAALS = 87499.0269 EELEC = -1233575.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 17991.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -703167.2953 EKtot = 194009.4849 EPtot = -897176.7801 BOND = 9902.4952 ANGLE = 26078.5953 DIHED = 37996.2370 1-4 NB = 12656.0590 1-4 EEL = 163253.8259 VDWAALS = 88464.2311 EELEC = -1235528.2237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 17992.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703166.9428 EKtot = 193701.9121 EPtot = -896868.8549 BOND = 9851.5851 ANGLE = 26140.0237 DIHED = 38004.9105 1-4 NB = 12683.4930 1-4 EEL = 163232.0942 VDWAALS = 88389.8223 EELEC = -1235170.7837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 17993.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -703162.1791 EKtot = 193188.7669 EPtot = -896350.9460 BOND = 9955.8602 ANGLE = 26239.9944 DIHED = 37954.0614 1-4 NB = 12531.8766 1-4 EEL = 163036.2042 VDWAALS = 87898.7574 EELEC = -1233967.7001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 17994.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703162.5656 EKtot = 193404.3156 EPtot = -896566.8812 BOND = 9921.1237 ANGLE = 26193.1572 DIHED = 38005.4500 1-4 NB = 12674.5841 1-4 EEL = 163198.4887 VDWAALS = 87528.7298 EELEC = -1234088.4147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 17995.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703164.9000 EKtot = 193988.4481 EPtot = -897153.3480 BOND = 9825.1422 ANGLE = 26281.2765 DIHED = 37994.2130 1-4 NB = 12625.3560 1-4 EEL = 163033.3837 VDWAALS = 88509.1969 EELEC = -1235421.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 17996.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703160.9644 EKtot = 193753.4672 EPtot = -896914.4316 BOND = 9958.6915 ANGLE = 26340.2186 DIHED = 38087.1294 1-4 NB = 12618.3660 1-4 EEL = 162973.8039 VDWAALS = 87888.2887 EELEC = -1234780.9298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 17997.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703161.2272 EKtot = 193753.3627 EPtot = -896914.5899 BOND = 9987.0641 ANGLE = 26128.3964 DIHED = 37972.5482 1-4 NB = 12535.9202 1-4 EEL = 163006.7537 VDWAALS = 88299.0669 EELEC = -1234844.3394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 17998.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -703163.9396 EKtot = 194251.4457 EPtot = -897415.3853 BOND = 9918.8671 ANGLE = 26140.3880 DIHED = 37942.7061 1-4 NB = 12634.6850 1-4 EEL = 163065.0235 VDWAALS = 88077.6497 EELEC = -1235194.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 17999.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703163.0565 EKtot = 193612.4118 EPtot = -896775.4683 BOND = 9878.4460 ANGLE = 26243.2426 DIHED = 38031.6926 1-4 NB = 12696.1078 1-4 EEL = 163120.7463 VDWAALS = 87644.3251 EELEC = -1234390.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 18000.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703165.5975 EKtot = 193957.0762 EPtot = -897122.6737 BOND = 10004.0570 ANGLE = 26270.2950 DIHED = 37909.9357 1-4 NB = 12554.5616 1-4 EEL = 162957.9061 VDWAALS = 88224.4067 EELEC = -1235043.8359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 18001.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703166.9139 EKtot = 193656.0897 EPtot = -896823.0036 BOND = 9973.9375 ANGLE = 26191.8875 DIHED = 38038.4068 1-4 NB = 12671.1909 1-4 EEL = 163048.6029 VDWAALS = 87817.2511 EELEC = -1234564.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 18002.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703164.1261 EKtot = 194029.2550 EPtot = -897193.3811 BOND = 10002.0088 ANGLE = 25907.6817 DIHED = 37888.6477 1-4 NB = 12574.1096 1-4 EEL = 163202.9295 VDWAALS = 86574.8389 EELEC = -1233343.5972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 18003.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703161.7886 EKtot = 193593.5225 EPtot = -896755.3111 BOND = 9804.0893 ANGLE = 26259.5242 DIHED = 38064.6797 1-4 NB = 12594.1665 1-4 EEL = 163256.3553 VDWAALS = 88251.8578 EELEC = -1234985.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 18004.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703167.2999 EKtot = 193834.0590 EPtot = -897001.3588 BOND = 9850.8647 ANGLE = 26222.9264 DIHED = 38039.5206 1-4 NB = 12618.3669 1-4 EEL = 162833.6493 VDWAALS = 87762.6663 EELEC = -1234329.3529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 18005.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703158.4815 EKtot = 193557.1524 EPtot = -896715.6339 BOND = 10075.8551 ANGLE = 26160.3385 DIHED = 38100.6865 1-4 NB = 12589.4786 1-4 EEL = 162902.2029 VDWAALS = 87908.8343 EELEC = -1234453.0298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 18006.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703162.7470 EKtot = 193398.8489 EPtot = -896561.5959 BOND = 9915.6881 ANGLE = 26253.5772 DIHED = 38046.5911 1-4 NB = 12568.8652 1-4 EEL = 162985.1534 VDWAALS = 87798.8066 EELEC = -1234130.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 18007.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703163.7147 EKtot = 193616.9633 EPtot = -896780.6780 BOND = 9713.5961 ANGLE = 26285.3620 DIHED = 38093.5233 1-4 NB = 12648.9449 1-4 EEL = 163286.3787 VDWAALS = 88657.7449 EELEC = -1235466.2279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 18008.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703163.9730 EKtot = 193730.0423 EPtot = -896894.0154 BOND = 9811.0856 ANGLE = 26149.3550 DIHED = 37980.8739 1-4 NB = 12679.6564 1-4 EEL = 163295.5260 VDWAALS = 87885.7981 EELEC = -1234696.3104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 18009.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703163.7728 EKtot = 193781.0121 EPtot = -896944.7850 BOND = 9875.9897 ANGLE = 26108.0080 DIHED = 38098.8847 1-4 NB = 12674.5011 1-4 EEL = 163081.7766 VDWAALS = 88283.3619 EELEC = -1235067.3071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 18010.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703166.5824 EKtot = 193764.0640 EPtot = -896930.6464 BOND = 9963.1305 ANGLE = 26050.6907 DIHED = 38058.7368 1-4 NB = 12621.1475 1-4 EEL = 163268.6471 VDWAALS = 88755.3897 EELEC = -1235648.3887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 18011.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703163.7721 EKtot = 193638.4124 EPtot = -896802.1845 BOND = 9870.1366 ANGLE = 26277.2256 DIHED = 38034.0478 1-4 NB = 12665.7836 1-4 EEL = 163094.0831 VDWAALS = 88143.9711 EELEC = -1234887.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 18012.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703164.9611 EKtot = 193665.0679 EPtot = -896830.0290 BOND = 9891.8398 ANGLE = 26238.0179 DIHED = 38197.2801 1-4 NB = 12593.9224 1-4 EEL = 163012.6240 VDWAALS = 88209.2391 EELEC = -1234972.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 18013.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703164.0039 EKtot = 193852.8234 EPtot = -897016.8273 BOND = 9844.3029 ANGLE = 26395.3779 DIHED = 38013.6511 1-4 NB = 12629.9546 1-4 EEL = 163213.2188 VDWAALS = 87937.6064 EELEC = -1235050.9390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 18014.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703161.9136 EKtot = 193871.1284 EPtot = -897033.0420 BOND = 9856.5272 ANGLE = 26167.5357 DIHED = 38087.8251 1-4 NB = 12630.2929 1-4 EEL = 163355.0174 VDWAALS = 88759.5303 EELEC = -1235889.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 18015.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703165.2792 EKtot = 194095.9527 EPtot = -897261.2319 BOND = 10052.2045 ANGLE = 26222.7289 DIHED = 37986.0680 1-4 NB = 12599.6706 1-4 EEL = 163056.3843 VDWAALS = 88566.2287 EELEC = -1235744.5169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 18016.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703167.7380 EKtot = 193823.3024 EPtot = -896991.0404 BOND = 9875.1039 ANGLE = 26026.1919 DIHED = 38154.3314 1-4 NB = 12705.1392 1-4 EEL = 163270.5512 VDWAALS = 87855.2611 EELEC = -1234877.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 18017.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703164.9173 EKtot = 193829.9973 EPtot = -896994.9146 BOND = 9942.2317 ANGLE = 26115.8134 DIHED = 38119.5870 1-4 NB = 12581.1158 1-4 EEL = 163135.0619 VDWAALS = 88708.0242 EELEC = -1235596.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 18018.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703161.8977 EKtot = 193661.6546 EPtot = -896823.5523 BOND = 9911.8252 ANGLE = 26306.4583 DIHED = 38016.0474 1-4 NB = 12626.8489 1-4 EEL = 163158.8762 VDWAALS = 88798.7048 EELEC = -1235642.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 18019.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703163.0235 EKtot = 193714.8618 EPtot = -896877.8854 BOND = 10009.4441 ANGLE = 26128.6986 DIHED = 38117.4264 1-4 NB = 12627.9232 1-4 EEL = 163208.7582 VDWAALS = 88158.1135 EELEC = -1235128.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 18020.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -703169.4643 EKtot = 194225.2563 EPtot = -897394.7205 BOND = 9822.0509 ANGLE = 26118.6511 DIHED = 38193.3337 1-4 NB = 12615.7312 1-4 EEL = 163068.0220 VDWAALS = 88111.2754 EELEC = -1235323.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 18021.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703167.7342 EKtot = 193876.9632 EPtot = -897044.6975 BOND = 9717.8857 ANGLE = 26163.5671 DIHED = 38021.8871 1-4 NB = 12655.7182 1-4 EEL = 163173.6801 VDWAALS = 87870.3368 EELEC = -1234647.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 18022.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703162.3299 EKtot = 193724.3762 EPtot = -896886.7061 BOND = 9842.0632 ANGLE = 26145.0456 DIHED = 38101.1427 1-4 NB = 12674.4056 1-4 EEL = 163147.6968 VDWAALS = 88352.6568 EELEC = -1235149.7168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 18023.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703162.8742 EKtot = 193567.4557 EPtot = -896730.3299 BOND = 9875.2719 ANGLE = 26223.6175 DIHED = 38069.3330 1-4 NB = 12618.3987 1-4 EEL = 163320.9602 VDWAALS = 88802.9062 EELEC = -1235640.8174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 18024.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -703166.9742 EKtot = 194172.0362 EPtot = -897339.0104 BOND = 9867.7444 ANGLE = 26458.5403 DIHED = 38085.5791 1-4 NB = 12698.0977 1-4 EEL = 163388.1461 VDWAALS = 87182.3725 EELEC = -1235019.4906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 18025.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703162.4544 EKtot = 193977.9615 EPtot = -897140.4159 BOND = 9943.8144 ANGLE = 26391.2532 DIHED = 38030.6383 1-4 NB = 12631.9365 1-4 EEL = 163230.2108 VDWAALS = 88039.4710 EELEC = -1235407.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 18026.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -703166.0368 EKtot = 193298.8884 EPtot = -896464.9252 BOND = 9911.8512 ANGLE = 26314.2011 DIHED = 38164.7333 1-4 NB = 12616.1576 1-4 EEL = 163138.2653 VDWAALS = 88082.1810 EELEC = -1234692.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 18027.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703160.7102 EKtot = 193545.5952 EPtot = -896706.3054 BOND = 10119.5795 ANGLE = 26311.4362 DIHED = 38002.8520 1-4 NB = 12701.4268 1-4 EEL = 163170.1087 VDWAALS = 88216.4320 EELEC = -1235228.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 18028.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703163.9850 EKtot = 193395.1087 EPtot = -896559.0937 BOND = 9994.7777 ANGLE = 26110.3520 DIHED = 38103.5133 1-4 NB = 12648.7440 1-4 EEL = 163375.8363 VDWAALS = 87695.1941 EELEC = -1234487.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 18029.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703163.0220 EKtot = 193244.4597 EPtot = -896407.4817 BOND = 10042.0386 ANGLE = 26224.3691 DIHED = 38096.3108 1-4 NB = 12623.9960 1-4 EEL = 163164.6563 VDWAALS = 87943.8243 EELEC = -1234502.6767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 18030.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703165.4210 EKtot = 193329.6724 EPtot = -896495.0934 BOND = 9857.1162 ANGLE = 26214.1718 DIHED = 37971.4098 1-4 NB = 12623.6851 1-4 EEL = 163216.8876 VDWAALS = 87388.1035 EELEC = -1233766.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 18031.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703163.7489 EKtot = 193366.5644 EPtot = -896530.3134 BOND = 9831.3134 ANGLE = 26273.5623 DIHED = 38115.2895 1-4 NB = 12655.4977 1-4 EEL = 163069.1637 VDWAALS = 87623.3225 EELEC = -1234098.4624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 18032.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -703161.9344 EKtot = 193197.7268 EPtot = -896359.6613 BOND = 9846.1813 ANGLE = 26168.0223 DIHED = 38069.3194 1-4 NB = 12646.1818 1-4 EEL = 163171.7498 VDWAALS = 88094.9084 EELEC = -1234356.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 18033.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703159.1458 EKtot = 193704.4638 EPtot = -896863.6096 BOND = 9900.9042 ANGLE = 26172.3896 DIHED = 38088.6828 1-4 NB = 12566.9603 1-4 EEL = 163192.3711 VDWAALS = 87897.5944 EELEC = -1234682.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 18034.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703158.5886 EKtot = 193320.5259 EPtot = -896479.1144 BOND = 9955.0573 ANGLE = 26211.3330 DIHED = 37996.4980 1-4 NB = 12638.0470 1-4 EEL = 163157.4415 VDWAALS = 87452.4687 EELEC = -1233889.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 18035.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703163.6111 EKtot = 193552.9115 EPtot = -896716.5226 BOND = 9834.6318 ANGLE = 26297.4226 DIHED = 38110.0090 1-4 NB = 12584.9468 1-4 EEL = 163242.3140 VDWAALS = 87924.5571 EELEC = -1234710.4038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 18036.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703163.3766 EKtot = 193788.0036 EPtot = -896951.3803 BOND = 10019.7776 ANGLE = 26264.7681 DIHED = 37876.6781 1-4 NB = 12616.8629 1-4 EEL = 163070.4572 VDWAALS = 88381.5094 EELEC = -1235181.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 18037.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703162.6541 EKtot = 193673.9349 EPtot = -896836.5889 BOND = 9842.2414 ANGLE = 26023.6441 DIHED = 38040.5522 1-4 NB = 12594.1795 1-4 EEL = 163178.9817 VDWAALS = 88021.2228 EELEC = -1234537.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 18038.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703163.1572 EKtot = 193570.5364 EPtot = -896733.6936 BOND = 9883.3132 ANGLE = 26048.7935 DIHED = 38068.5067 1-4 NB = 12667.4994 1-4 EEL = 163232.5163 VDWAALS = 88079.4905 EELEC = -1234713.8133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 18039.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703160.7067 EKtot = 193700.9565 EPtot = -896861.6631 BOND = 9871.9120 ANGLE = 26187.7014 DIHED = 37990.6644 1-4 NB = 12566.8744 1-4 EEL = 163282.3148 VDWAALS = 88360.2743 EELEC = -1235121.4045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 18040.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -703164.4706 EKtot = 194232.2566 EPtot = -897396.7273 BOND = 9794.0923 ANGLE = 26088.6947 DIHED = 38002.6588 1-4 NB = 12711.6156 1-4 EEL = 163435.2163 VDWAALS = 87868.5261 EELEC = -1235297.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 18041.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703162.4130 EKtot = 193551.5877 EPtot = -896714.0007 BOND = 10054.5294 ANGLE = 26263.9465 DIHED = 37981.5395 1-4 NB = 12594.6653 1-4 EEL = 163031.7590 VDWAALS = 88158.8668 EELEC = -1234799.3073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 18042.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703162.3699 EKtot = 193661.3852 EPtot = -896823.7551 BOND = 10039.1910 ANGLE = 26031.2399 DIHED = 38037.4904 1-4 NB = 12641.7750 1-4 EEL = 163365.7266 VDWAALS = 88626.8705 EELEC = -1235566.0486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 18043.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703162.7118 EKtot = 193937.0804 EPtot = -897099.7922 BOND = 10047.4478 ANGLE = 26286.7165 DIHED = 38059.5387 1-4 NB = 12524.6723 1-4 EEL = 162967.6816 VDWAALS = 88442.3227 EELEC = -1235428.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 18044.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703160.1554 EKtot = 193319.8315 EPtot = -896479.9869 BOND = 10095.4043 ANGLE = 26197.8590 DIHED = 37980.9026 1-4 NB = 12665.5575 1-4 EEL = 163283.1084 VDWAALS = 88935.8866 EELEC = -1235638.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 18045.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703168.9139 EKtot = 194052.7719 EPtot = -897221.6858 BOND = 9904.6410 ANGLE = 26211.9898 DIHED = 38023.4852 1-4 NB = 12573.7049 1-4 EEL = 163229.2573 VDWAALS = 88662.8177 EELEC = -1235827.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 18046.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703161.4429 EKtot = 193483.3979 EPtot = -896644.8408 BOND = 10102.5753 ANGLE = 26403.1632 DIHED = 38041.0353 1-4 NB = 12664.3870 1-4 EEL = 163098.8960 VDWAALS = 88347.9701 EELEC = -1235302.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 18047.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703164.5261 EKtot = 193764.7751 EPtot = -896929.3012 BOND = 10081.2390 ANGLE = 26295.9613 DIHED = 37955.4167 1-4 NB = 12639.1523 1-4 EEL = 163187.5700 VDWAALS = 88211.2658 EELEC = -1235299.9064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 18048.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703162.6289 EKtot = 193647.1586 EPtot = -896809.7875 BOND = 9992.4401 ANGLE = 26123.8496 DIHED = 37953.0509 1-4 NB = 12662.3838 1-4 EEL = 163198.9171 VDWAALS = 87501.1080 EELEC = -1234241.5371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 18049.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -703166.0002 EKtot = 193997.9684 EPtot = -897163.9686 BOND = 9826.5835 ANGLE = 26242.6741 DIHED = 38025.5206 1-4 NB = 12735.1598 1-4 EEL = 163278.6406 VDWAALS = 88132.9239 EELEC = -1235405.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 18050.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703165.8450 EKtot = 194097.3461 EPtot = -897263.1911 BOND = 9943.4098 ANGLE = 26280.0323 DIHED = 38167.8920 1-4 NB = 12587.1568 1-4 EEL = 163107.1868 VDWAALS = 89168.9710 EELEC = -1236517.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 18051.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703165.0065 EKtot = 193758.9568 EPtot = -896923.9633 BOND = 9841.2903 ANGLE = 26551.2886 DIHED = 38044.9176 1-4 NB = 12557.5791 1-4 EEL = 163080.7835 VDWAALS = 88350.5062 EELEC = -1235350.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 18052.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703162.9890 EKtot = 193824.4198 EPtot = -896987.4088 BOND = 9948.1990 ANGLE = 26360.9950 DIHED = 38027.0313 1-4 NB = 12649.5737 1-4 EEL = 163317.6015 VDWAALS = 88257.6263 EELEC = -1235548.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 18053.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -703165.5816 EKtot = 194177.1577 EPtot = -897342.7394 BOND = 9971.9250 ANGLE = 26081.8245 DIHED = 38128.2062 1-4 NB = 12555.1896 1-4 EEL = 162984.9692 VDWAALS = 88417.5240 EELEC = -1235482.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 18054.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703164.9218 EKtot = 194093.0314 EPtot = -897257.9532 BOND = 9853.4003 ANGLE = 26428.5910 DIHED = 37954.5629 1-4 NB = 12612.4694 1-4 EEL = 163149.6599 VDWAALS = 87303.8998 EELEC = -1234560.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 18055.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703161.3775 EKtot = 193521.9268 EPtot = -896683.3043 BOND = 9860.7921 ANGLE = 26402.2313 DIHED = 37999.7681 1-4 NB = 12691.8676 1-4 EEL = 163288.4176 VDWAALS = 87754.2822 EELEC = -1234680.6632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 18056.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703168.6690 EKtot = 193763.9861 EPtot = -896932.6551 BOND = 9916.8866 ANGLE = 26284.0943 DIHED = 38005.1057 1-4 NB = 12671.6683 1-4 EEL = 163199.0747 VDWAALS = 88690.8745 EELEC = -1235700.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 18057.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703165.9796 EKtot = 193932.9164 EPtot = -897098.8960 BOND = 9927.7011 ANGLE = 26283.1147 DIHED = 37992.9025 1-4 NB = 12609.4122 1-4 EEL = 163195.6713 VDWAALS = 88366.6653 EELEC = -1235474.3631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 18058.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703165.4696 EKtot = 193502.7896 EPtot = -896668.2592 BOND = 9919.3498 ANGLE = 26342.4565 DIHED = 38108.8943 1-4 NB = 12653.4346 1-4 EEL = 163249.9020 VDWAALS = 88542.6967 EELEC = -1235484.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 18059.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703166.1067 EKtot = 193609.2812 EPtot = -896775.3880 BOND = 10040.5487 ANGLE = 26368.7114 DIHED = 38025.9955 1-4 NB = 12657.4337 1-4 EEL = 163046.5349 VDWAALS = 88056.6276 EELEC = -1234971.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 18060.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -703165.3766 EKtot = 193428.0583 EPtot = -896593.4350 BOND = 10013.9718 ANGLE = 26269.8903 DIHED = 37901.5162 1-4 NB = 12561.0621 1-4 EEL = 163173.2036 VDWAALS = 88008.3783 EELEC = -1234521.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 18061.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703164.3823 EKtot = 193404.9775 EPtot = -896569.3598 BOND = 9963.3989 ANGLE = 26214.1360 DIHED = 37929.1406 1-4 NB = 12614.0668 1-4 EEL = 163248.6701 VDWAALS = 88046.7598 EELEC = -1234585.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 18062.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703159.8413 EKtot = 193455.1183 EPtot = -896614.9596 BOND = 9892.0584 ANGLE = 26300.4571 DIHED = 37975.5737 1-4 NB = 12591.6596 1-4 EEL = 163182.5460 VDWAALS = 88265.3405 EELEC = -1234822.5950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 18063.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703161.6012 EKtot = 193666.6482 EPtot = -896828.2494 BOND = 10025.3946 ANGLE = 26106.1741 DIHED = 37869.0332 1-4 NB = 12660.4659 1-4 EEL = 163179.1464 VDWAALS = 88366.8804 EELEC = -1235035.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 18064.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703166.1628 EKtot = 193759.8334 EPtot = -896925.9962 BOND = 10011.9385 ANGLE = 26074.6519 DIHED = 38020.9370 1-4 NB = 12612.4554 1-4 EEL = 163144.8575 VDWAALS = 88584.0384 EELEC = -1235374.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 18065.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703164.9198 EKtot = 193549.4057 EPtot = -896714.3254 BOND = 9933.5248 ANGLE = 26222.5367 DIHED = 38091.2495 1-4 NB = 12610.6340 1-4 EEL = 163213.9813 VDWAALS = 88115.9829 EELEC = -1234902.2347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 18066.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -703167.7424 EKtot = 194202.7081 EPtot = -897370.4506 BOND = 9869.0147 ANGLE = 26279.3921 DIHED = 38072.8128 1-4 NB = 12575.4568 1-4 EEL = 163157.5487 VDWAALS = 88021.1888 EELEC = -1235345.8643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 18067.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703161.7260 EKtot = 193557.0675 EPtot = -896718.7935 BOND = 9973.4077 ANGLE = 26314.3491 DIHED = 38101.7209 1-4 NB = 12588.0160 1-4 EEL = 163297.7038 VDWAALS = 88332.9877 EELEC = -1235326.9787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 18068.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703164.3913 EKtot = 193696.0646 EPtot = -896860.4559 BOND = 9907.9903 ANGLE = 26357.6737 DIHED = 37967.0210 1-4 NB = 12572.7354 1-4 EEL = 163126.4020 VDWAALS = 87720.3160 EELEC = -1234512.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 18069.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703164.1461 EKtot = 193666.4909 EPtot = -896830.6370 BOND = 9948.2209 ANGLE = 26122.7842 DIHED = 37983.5544 1-4 NB = 12661.2054 1-4 EEL = 163145.8890 VDWAALS = 87997.5219 EELEC = -1234689.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 18070.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703169.6315 EKtot = 194094.1550 EPtot = -897263.7865 BOND = 9918.7452 ANGLE = 25862.3275 DIHED = 37997.1167 1-4 NB = 12718.0566 1-4 EEL = 163291.3548 VDWAALS = 86929.1028 EELEC = -1233980.4901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 18071.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703162.8523 EKtot = 193569.7395 EPtot = -896732.5919 BOND = 9970.2134 ANGLE = 26277.0248 DIHED = 37955.8886 1-4 NB = 12588.5630 1-4 EEL = 163177.3713 VDWAALS = 88682.9103 EELEC = -1235384.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 18072.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703165.1886 EKtot = 193440.4919 EPtot = -896605.6805 BOND = 10060.0425 ANGLE = 26153.0295 DIHED = 38059.0204 1-4 NB = 12646.4142 1-4 EEL = 163279.1707 VDWAALS = 88279.5837 EELEC = -1235082.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 18073.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703162.9272 EKtot = 193817.2737 EPtot = -896980.2009 BOND = 10030.2454 ANGLE = 26323.0241 DIHED = 37994.4609 1-4 NB = 12605.3615 1-4 EEL = 163043.6203 VDWAALS = 88032.2994 EELEC = -1235009.2125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 18074.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703165.7509 EKtot = 193771.8075 EPtot = -896937.5583 BOND = 10079.2533 ANGLE = 26203.7666 DIHED = 37940.5413 1-4 NB = 12682.9068 1-4 EEL = 163097.3421 VDWAALS = 88486.3879 EELEC = -1235427.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 18075.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703164.4063 EKtot = 193683.8193 EPtot = -896848.2256 BOND = 9901.9299 ANGLE = 26426.4127 DIHED = 37994.5252 1-4 NB = 12617.6686 1-4 EEL = 163269.7851 VDWAALS = 87719.7976 EELEC = -1234778.3447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 18076.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703162.4167 EKtot = 193696.1815 EPtot = -896858.5983 BOND = 9930.0424 ANGLE = 26272.2663 DIHED = 38046.8596 1-4 NB = 12625.2400 1-4 EEL = 163334.1648 VDWAALS = 88935.1848 EELEC = -1236002.3562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 18077.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703163.3429 EKtot = 193816.0089 EPtot = -896979.3518 BOND = 10004.8842 ANGLE = 26337.4911 DIHED = 38039.9545 1-4 NB = 12610.1776 1-4 EEL = 163057.9166 VDWAALS = 88119.4335 EELEC = -1235149.2093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 18078.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703163.4098 EKtot = 193633.9828 EPtot = -896797.3926 BOND = 9928.4302 ANGLE = 26398.9258 DIHED = 38037.5250 1-4 NB = 12551.9052 1-4 EEL = 162876.0077 VDWAALS = 89057.6585 EELEC = -1235647.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 18079.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703163.3496 EKtot = 193545.1835 EPtot = -896708.5331 BOND = 9966.3224 ANGLE = 26284.3937 DIHED = 38073.5490 1-4 NB = 12664.7772 1-4 EEL = 163159.4471 VDWAALS = 87936.8213 EELEC = -1234793.8438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 18080.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703165.6551 EKtot = 194010.9471 EPtot = -897176.6022 BOND = 9958.6306 ANGLE = 26392.5596 DIHED = 37953.4247 1-4 NB = 12620.4261 1-4 EEL = 163095.7924 VDWAALS = 87859.1035 EELEC = -1235056.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 18081.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703166.2958 EKtot = 193786.4454 EPtot = -896952.7412 BOND = 9849.7537 ANGLE = 26367.4737 DIHED = 37993.4703 1-4 NB = 12550.4924 1-4 EEL = 163174.8346 VDWAALS = 87754.9068 EELEC = -1234643.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 18082.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703162.1225 EKtot = 193597.1215 EPtot = -896759.2439 BOND = 10022.7017 ANGLE = 26201.6369 DIHED = 38026.3493 1-4 NB = 12681.9481 1-4 EEL = 163135.6256 VDWAALS = 88036.4641 EELEC = -1234863.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 18083.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -703158.4088 EKtot = 193131.9688 EPtot = -896290.3776 BOND = 10088.7832 ANGLE = 26138.5350 DIHED = 37991.2377 1-4 NB = 12686.8063 1-4 EEL = 163365.0175 VDWAALS = 88542.4877 EELEC = -1235103.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 18084.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703169.1157 EKtot = 193678.6759 EPtot = -896847.7916 BOND = 9909.3315 ANGLE = 26288.5454 DIHED = 38090.1707 1-4 NB = 12591.1628 1-4 EEL = 163042.5287 VDWAALS = 88323.3694 EELEC = -1235092.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 18085.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703164.7504 EKtot = 193764.2335 EPtot = -896928.9839 BOND = 9780.3636 ANGLE = 26137.9098 DIHED = 38061.0068 1-4 NB = 12627.0692 1-4 EEL = 163329.1121 VDWAALS = 88249.1926 EELEC = -1235113.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 18086.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -703163.8900 EKtot = 193219.2739 EPtot = -896383.1639 BOND = 9977.8082 ANGLE = 26203.6027 DIHED = 37963.0765 1-4 NB = 12658.1055 1-4 EEL = 163064.4067 VDWAALS = 87779.9770 EELEC = -1234030.1404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 18087.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703162.9447 EKtot = 193625.4866 EPtot = -896788.4313 BOND = 9984.1009 ANGLE = 26261.7268 DIHED = 37962.0370 1-4 NB = 12632.9978 1-4 EEL = 163132.8048 VDWAALS = 88455.9308 EELEC = -1235218.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 18088.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703163.3474 EKtot = 193432.3256 EPtot = -896595.6730 BOND = 9841.7415 ANGLE = 26169.6747 DIHED = 38001.2751 1-4 NB = 12642.6789 1-4 EEL = 163336.7948 VDWAALS = 88106.7684 EELEC = -1234694.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 18089.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703164.2478 EKtot = 193893.6505 EPtot = -897057.8983 BOND = 9964.2093 ANGLE = 26209.6530 DIHED = 38079.5469 1-4 NB = 12485.9342 1-4 EEL = 163067.8906 VDWAALS = 87900.5369 EELEC = -1234765.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 18090.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703163.4488 EKtot = 193883.2796 EPtot = -897046.7284 BOND = 9971.7811 ANGLE = 26287.0129 DIHED = 38027.1887 1-4 NB = 12615.3023 1-4 EEL = 163229.4403 VDWAALS = 87112.6592 EELEC = -1234290.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 18091.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703167.3281 EKtot = 193719.8552 EPtot = -896887.1833 BOND = 9962.9128 ANGLE = 26124.6219 DIHED = 37959.9573 1-4 NB = 12599.3358 1-4 EEL = 163144.3232 VDWAALS = 87563.2343 EELEC = -1234241.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 18092.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703162.7756 EKtot = 193448.8582 EPtot = -896611.6338 BOND = 9939.7524 ANGLE = 26247.5051 DIHED = 38064.3798 1-4 NB = 12600.4789 1-4 EEL = 163256.4525 VDWAALS = 89221.6106 EELEC = -1235941.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 18093.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703162.5104 EKtot = 193501.4827 EPtot = -896663.9932 BOND = 9941.6772 ANGLE = 26134.3426 DIHED = 38111.3579 1-4 NB = 12663.3913 1-4 EEL = 163320.3402 VDWAALS = 87805.5551 EELEC = -1234640.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 18094.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703161.2242 EKtot = 193628.7038 EPtot = -896789.9279 BOND = 9977.9942 ANGLE = 26417.9292 DIHED = 37945.0545 1-4 NB = 12585.6283 1-4 EEL = 163018.0414 VDWAALS = 88856.1841 EELEC = -1235590.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 18095.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703166.4558 EKtot = 193611.5578 EPtot = -896778.0135 BOND = 9937.7807 ANGLE = 26247.8381 DIHED = 37913.3156 1-4 NB = 12708.8598 1-4 EEL = 163291.3988 VDWAALS = 87529.7314 EELEC = -1234406.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 18096.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703166.1916 EKtot = 193495.7208 EPtot = -896661.9124 BOND = 9963.9019 ANGLE = 26298.4013 DIHED = 38183.6863 1-4 NB = 12610.1616 1-4 EEL = 162974.6622 VDWAALS = 87785.8237 EELEC = -1234478.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 18097.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703165.3501 EKtot = 193886.2511 EPtot = -897051.6012 BOND = 9749.3195 ANGLE = 26222.7607 DIHED = 37905.2388 1-4 NB = 12714.7735 1-4 EEL = 163200.0037 VDWAALS = 88395.6020 EELEC = -1235239.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 18098.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703160.6811 EKtot = 193674.4459 EPtot = -896835.1270 BOND = 9894.5916 ANGLE = 26404.0620 DIHED = 38048.1488 1-4 NB = 12594.7028 1-4 EEL = 163083.8299 VDWAALS = 88318.9364 EELEC = -1235179.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 18099.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703166.3561 EKtot = 193741.5074 EPtot = -896907.8635 BOND = 9828.0060 ANGLE = 26252.3415 DIHED = 38134.3467 1-4 NB = 12684.0470 1-4 EEL = 163095.8273 VDWAALS = 88194.6750 EELEC = -1235097.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 18100.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703163.4724 EKtot = 193513.1831 EPtot = -896676.6555 BOND = 9989.9137 ANGLE = 26347.1192 DIHED = 37953.9820 1-4 NB = 12566.5063 1-4 EEL = 163259.9742 VDWAALS = 88213.1264 EELEC = -1235007.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 18101.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703162.9475 EKtot = 193838.7967 EPtot = -897001.7443 BOND = 9869.0374 ANGLE = 26199.2243 DIHED = 38000.6508 1-4 NB = 12659.1664 1-4 EEL = 163296.7415 VDWAALS = 88618.2124 EELEC = -1235644.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 18102.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703162.3898 EKtot = 193769.3843 EPtot = -896931.7741 BOND = 9828.0970 ANGLE = 26181.2789 DIHED = 38113.9546 1-4 NB = 12675.3331 1-4 EEL = 163278.5148 VDWAALS = 87639.4612 EELEC = -1234648.4137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 18103.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -703162.0368 EKtot = 193209.0274 EPtot = -896371.0642 BOND = 9876.7939 ANGLE = 26289.1091 DIHED = 37967.1253 1-4 NB = 12688.0839 1-4 EEL = 163279.5217 VDWAALS = 88587.7260 EELEC = -1235059.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 18104.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703161.5027 EKtot = 193736.8872 EPtot = -896898.3899 BOND = 9832.4710 ANGLE = 26312.3575 DIHED = 38071.6648 1-4 NB = 12571.8684 1-4 EEL = 163396.8258 VDWAALS = 87784.3092 EELEC = -1234867.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 18105.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703164.5756 EKtot = 193529.8648 EPtot = -896694.4404 BOND = 9996.6853 ANGLE = 26186.4805 DIHED = 38145.9956 1-4 NB = 12618.4851 1-4 EEL = 163188.9164 VDWAALS = 88724.8102 EELEC = -1235555.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 18106.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703164.8374 EKtot = 193712.2083 EPtot = -896877.0457 BOND = 9916.4277 ANGLE = 26267.2558 DIHED = 38107.0649 1-4 NB = 12677.7879 1-4 EEL = 163160.6359 VDWAALS = 88022.6713 EELEC = -1235028.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 18107.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703163.0028 EKtot = 193368.0104 EPtot = -896531.0133 BOND = 9982.3303 ANGLE = 26362.7681 DIHED = 38084.0415 1-4 NB = 12678.2047 1-4 EEL = 163207.3941 VDWAALS = 89487.4117 EELEC = -1236333.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 18108.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703164.4966 EKtot = 193787.4096 EPtot = -896951.9062 BOND = 9787.1632 ANGLE = 26339.7659 DIHED = 38025.4740 1-4 NB = 12611.7740 1-4 EEL = 163162.7847 VDWAALS = 87809.5257 EELEC = -1234688.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 18109.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703159.3456 EKtot = 193528.5278 EPtot = -896687.8735 BOND = 9973.2957 ANGLE = 26184.4815 DIHED = 37839.5093 1-4 NB = 12700.1250 1-4 EEL = 163284.5570 VDWAALS = 88452.5235 EELEC = -1235122.3653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 18110.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703162.8013 EKtot = 193892.4142 EPtot = -897055.2155 BOND = 9966.0782 ANGLE = 26293.3346 DIHED = 37972.2453 1-4 NB = 12652.9922 1-4 EEL = 163111.3138 VDWAALS = 87653.3269 EELEC = -1234704.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 18111.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703164.2315 EKtot = 193665.9414 EPtot = -896830.1729 BOND = 9966.3877 ANGLE = 26239.7843 DIHED = 37990.1714 1-4 NB = 12644.5511 1-4 EEL = 163321.0264 VDWAALS = 88615.6872 EELEC = -1235607.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 18112.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703160.7912 EKtot = 193336.6305 EPtot = -896497.4217 BOND = 10019.1068 ANGLE = 26283.3641 DIHED = 38061.8718 1-4 NB = 12578.3526 1-4 EEL = 163246.2158 VDWAALS = 88190.1912 EELEC = -1234876.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 18113.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703163.7344 EKtot = 193931.2927 EPtot = -897095.0271 BOND = 9936.3232 ANGLE = 26352.7963 DIHED = 38031.4049 1-4 NB = 12646.8835 1-4 EEL = 163423.6735 VDWAALS = 89007.8029 EELEC = -1236493.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 18114.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703160.1056 EKtot = 193234.2424 EPtot = -896394.3480 BOND = 9970.4472 ANGLE = 26411.2513 DIHED = 38096.8923 1-4 NB = 12622.5556 1-4 EEL = 163238.7190 VDWAALS = 88698.9257 EELEC = -1235433.1391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 18115.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703163.2469 EKtot = 193777.6890 EPtot = -896940.9359 BOND = 9975.2024 ANGLE = 26284.6808 DIHED = 38040.7686 1-4 NB = 12583.5408 1-4 EEL = 163032.2816 VDWAALS = 88003.1343 EELEC = -1234860.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 18116.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -703165.6391 EKtot = 194083.5113 EPtot = -897249.1505 BOND = 9941.7784 ANGLE = 26057.0561 DIHED = 38042.2065 1-4 NB = 12654.2266 1-4 EEL = 163237.9114 VDWAALS = 88747.1708 EELEC = -1235929.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 18117.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703163.0690 EKtot = 193718.1105 EPtot = -896881.1794 BOND = 9840.2951 ANGLE = 26213.2448 DIHED = 37968.4636 1-4 NB = 12699.8612 1-4 EEL = 163231.2292 VDWAALS = 87916.0602 EELEC = -1234750.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 18118.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703163.5041 EKtot = 193870.7269 EPtot = -897034.2310 BOND = 9966.7310 ANGLE = 26207.3200 DIHED = 37986.0127 1-4 NB = 12602.5092 1-4 EEL = 163280.5597 VDWAALS = 88632.5765 EELEC = -1235709.9401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 18119.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703162.8582 EKtot = 193539.2008 EPtot = -896702.0590 BOND = 9889.1232 ANGLE = 26483.7475 DIHED = 38123.1579 1-4 NB = 12614.6056 1-4 EEL = 163113.6025 VDWAALS = 88383.4116 EELEC = -1235309.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 18120.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -703166.0733 EKtot = 194180.6690 EPtot = -897346.7423 BOND = 9903.8119 ANGLE = 25851.3883 DIHED = 37885.0438 1-4 NB = 12595.0383 1-4 EEL = 163231.5511 VDWAALS = 88670.3324 EELEC = -1235483.9081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 18121.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703164.7386 EKtot = 193421.0994 EPtot = -896585.8380 BOND = 9848.0260 ANGLE = 26353.6107 DIHED = 38039.9380 1-4 NB = 12647.2609 1-4 EEL = 163169.7415 VDWAALS = 87790.8684 EELEC = -1234435.2835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 18122.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703165.9815 EKtot = 193725.2101 EPtot = -896891.1916 BOND = 9886.4686 ANGLE = 26039.0222 DIHED = 38041.8795 1-4 NB = 12662.2039 1-4 EEL = 163299.4929 VDWAALS = 87947.4658 EELEC = -1234767.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 18123.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703167.3302 EKtot = 193984.6754 EPtot = -897152.0056 BOND = 9818.5267 ANGLE = 26236.9171 DIHED = 37927.1515 1-4 NB = 12588.9432 1-4 EEL = 163169.4992 VDWAALS = 88283.6006 EELEC = -1235176.6438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 18124.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703168.4862 EKtot = 193802.9226 EPtot = -896971.4088 BOND = 9911.6711 ANGLE = 26099.0359 DIHED = 38145.4970 1-4 NB = 12597.0530 1-4 EEL = 163075.2264 VDWAALS = 88851.5296 EELEC = -1235651.4218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 18125.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703165.5906 EKtot = 193564.7743 EPtot = -896730.3649 BOND = 9994.6920 ANGLE = 26220.6915 DIHED = 37947.5321 1-4 NB = 12580.5927 1-4 EEL = 162980.4750 VDWAALS = 89033.1329 EELEC = -1235487.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 18126.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703164.0080 EKtot = 193767.9420 EPtot = -896931.9500 BOND = 9857.8689 ANGLE = 26130.7006 DIHED = 38105.8318 1-4 NB = 12662.2669 1-4 EEL = 163365.7469 VDWAALS = 87657.8497 EELEC = -1234712.2148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 18127.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703165.4111 EKtot = 193507.3460 EPtot = -896672.7571 BOND = 9860.2407 ANGLE = 26253.4328 DIHED = 37954.7308 1-4 NB = 12613.7609 1-4 EEL = 163290.9242 VDWAALS = 87704.4390 EELEC = -1234350.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 18128.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703160.0496 EKtot = 193519.9844 EPtot = -896680.0339 BOND = 9835.3940 ANGLE = 26274.2234 DIHED = 38141.7066 1-4 NB = 12703.1906 1-4 EEL = 163369.4361 VDWAALS = 87969.9646 EELEC = -1234973.9494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 18129.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703162.1978 EKtot = 193443.5744 EPtot = -896605.7722 BOND = 9851.4569 ANGLE = 26217.7302 DIHED = 38053.1851 1-4 NB = 12580.4981 1-4 EEL = 163002.7574 VDWAALS = 88057.2463 EELEC = -1234368.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 18130.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703162.9483 EKtot = 193747.6075 EPtot = -896910.5557 BOND = 9898.2535 ANGLE = 26171.5775 DIHED = 37910.8435 1-4 NB = 12645.1863 1-4 EEL = 163291.0712 VDWAALS = 88308.5774 EELEC = -1235136.0651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 18131.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703160.1249 EKtot = 193628.2823 EPtot = -896788.4072 BOND = 9891.4022 ANGLE = 26198.1251 DIHED = 37992.9304 1-4 NB = 12688.8685 1-4 EEL = 163255.4076 VDWAALS = 87953.5824 EELEC = -1234768.7234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 18132.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703161.2741 EKtot = 193568.5243 EPtot = -896729.7984 BOND = 9956.4327 ANGLE = 25990.7943 DIHED = 38083.1342 1-4 NB = 12602.8473 1-4 EEL = 163381.9556 VDWAALS = 88153.6904 EELEC = -1234898.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 18133.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703160.9205 EKtot = 193464.7028 EPtot = -896625.6233 BOND = 9898.8347 ANGLE = 26128.4495 DIHED = 38001.8321 1-4 NB = 12649.1245 1-4 EEL = 163172.8192 VDWAALS = 88044.0519 EELEC = -1234520.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 18134.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703161.2755 EKtot = 193699.2633 EPtot = -896860.5387 BOND = 9837.0701 ANGLE = 26143.1884 DIHED = 38008.2827 1-4 NB = 12605.7817 1-4 EEL = 163171.1278 VDWAALS = 88598.6863 EELEC = -1235224.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 18135.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703163.8195 EKtot = 193619.7709 EPtot = -896783.5903 BOND = 9940.7686 ANGLE = 26153.6741 DIHED = 38035.0208 1-4 NB = 12572.1350 1-4 EEL = 163378.3558 VDWAALS = 87717.4599 EELEC = -1234581.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 18136.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703162.5250 EKtot = 193733.9111 EPtot = -896896.4362 BOND = 9896.9280 ANGLE = 26163.8943 DIHED = 37970.9518 1-4 NB = 12669.2906 1-4 EEL = 163131.2674 VDWAALS = 88126.2369 EELEC = -1234855.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 18137.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703163.9416 EKtot = 193358.9547 EPtot = -896522.8963 BOND = 9851.7771 ANGLE = 26127.3106 DIHED = 37965.2314 1-4 NB = 12601.2115 1-4 EEL = 163233.1410 VDWAALS = 87823.0072 EELEC = -1234124.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 18138.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703165.5955 EKtot = 193724.6711 EPtot = -896890.2666 BOND = 9866.7813 ANGLE = 26140.5559 DIHED = 37966.2291 1-4 NB = 12569.0866 1-4 EEL = 163156.1685 VDWAALS = 88537.5076 EELEC = -1235126.5956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 18139.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -703164.4411 EKtot = 193344.4193 EPtot = -896508.8604 BOND = 9928.4067 ANGLE = 26158.4375 DIHED = 37979.7446 1-4 NB = 12640.7114 1-4 EEL = 163120.8528 VDWAALS = 87769.4214 EELEC = -1234106.4347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 18140.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703162.9647 EKtot = 193677.4887 EPtot = -896840.4534 BOND = 9879.4150 ANGLE = 26405.9560 DIHED = 37950.9223 1-4 NB = 12707.9209 1-4 EEL = 163349.8337 VDWAALS = 88160.1572 EELEC = -1235294.6586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 18141.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703161.3453 EKtot = 193570.4979 EPtot = -896731.8432 BOND = 9918.1294 ANGLE = 26423.4184 DIHED = 38093.2871 1-4 NB = 12631.6979 1-4 EEL = 163217.7551 VDWAALS = 87994.7135 EELEC = -1235010.8446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 18142.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703163.0047 EKtot = 193611.6772 EPtot = -896774.6818 BOND = 9904.0765 ANGLE = 26343.4354 DIHED = 38031.0865 1-4 NB = 12556.2622 1-4 EEL = 163317.8564 VDWAALS = 88641.0655 EELEC = -1235568.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 18143.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703160.7442 EKtot = 193706.5892 EPtot = -896867.3334 BOND = 9979.9857 ANGLE = 26283.3612 DIHED = 38036.9826 1-4 NB = 12657.1638 1-4 EEL = 163458.6801 VDWAALS = 88058.7299 EELEC = -1235342.2366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 18144.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703165.6317 EKtot = 193862.2683 EPtot = -897027.9000 BOND = 10027.6720 ANGLE = 26234.2852 DIHED = 37987.2457 1-4 NB = 12680.3740 1-4 EEL = 163236.6471 VDWAALS = 88802.3987 EELEC = -1235996.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 18145.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703163.3221 EKtot = 193309.2417 EPtot = -896472.5638 BOND = 9890.4225 ANGLE = 26225.4855 DIHED = 37930.0922 1-4 NB = 12658.0200 1-4 EEL = 163295.3621 VDWAALS = 87912.8768 EELEC = -1234384.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 18146.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703165.5537 EKtot = 193551.3322 EPtot = -896716.8859 BOND = 10014.7487 ANGLE = 26123.1981 DIHED = 38076.4119 1-4 NB = 12633.9222 1-4 EEL = 163083.1828 VDWAALS = 87318.6503 EELEC = -1233966.9999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 18147.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703163.0821 EKtot = 193589.1197 EPtot = -896752.2018 BOND = 9998.4470 ANGLE = 26045.7933 DIHED = 37968.9658 1-4 NB = 12655.1951 1-4 EEL = 163400.2206 VDWAALS = 88591.3926 EELEC = -1235412.2161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 18148.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703161.6271 EKtot = 193559.0218 EPtot = -896720.6489 BOND = 9879.8795 ANGLE = 26313.5030 DIHED = 37982.4203 1-4 NB = 12621.2694 1-4 EEL = 163270.0353 VDWAALS = 87985.0752 EELEC = -1234772.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 18149.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703165.3148 EKtot = 193622.6572 EPtot = -896787.9721 BOND = 9798.6502 ANGLE = 26328.9707 DIHED = 37909.2792 1-4 NB = 12688.7107 1-4 EEL = 163473.2055 VDWAALS = 88326.7141 EELEC = -1235313.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 18150.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703163.8598 EKtot = 193614.3194 EPtot = -896778.1791 BOND = 9914.6548 ANGLE = 26040.3126 DIHED = 38036.4868 1-4 NB = 12606.2346 1-4 EEL = 163330.7298 VDWAALS = 88106.3737 EELEC = -1234812.9716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 18151.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703162.2306 EKtot = 193331.6010 EPtot = -896493.8316 BOND = 9977.1505 ANGLE = 26296.6678 DIHED = 37938.7769 1-4 NB = 12578.1998 1-4 EEL = 163234.2209 VDWAALS = 87690.8815 EELEC = -1234209.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 18152.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703159.8784 EKtot = 193409.5528 EPtot = -896569.4312 BOND = 9903.3109 ANGLE = 26062.3306 DIHED = 37985.1424 1-4 NB = 12587.5665 1-4 EEL = 163156.2154 VDWAALS = 88491.5787 EELEC = -1234755.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 18153.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703162.8721 EKtot = 193551.5806 EPtot = -896714.4527 BOND = 9830.2358 ANGLE = 26260.8094 DIHED = 37959.2740 1-4 NB = 12643.9136 1-4 EEL = 163308.0224 VDWAALS = 87955.3638 EELEC = -1234672.0718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 18154.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703162.3102 EKtot = 193759.3899 EPtot = -896921.7001 BOND = 9820.3292 ANGLE = 26219.6786 DIHED = 37957.8279 1-4 NB = 12585.3694 1-4 EEL = 163220.2334 VDWAALS = 88511.7282 EELEC = -1235236.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 18155.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703161.2319 EKtot = 193545.5838 EPtot = -896706.8157 BOND = 9971.9570 ANGLE = 26264.7390 DIHED = 38019.0673 1-4 NB = 12616.7002 1-4 EEL = 163367.8031 VDWAALS = 88920.5660 EELEC = -1235867.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 18156.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703167.5136 EKtot = 193537.2750 EPtot = -896704.7887 BOND = 9937.3365 ANGLE = 26161.3893 DIHED = 37965.4168 1-4 NB = 12669.1341 1-4 EEL = 163170.0758 VDWAALS = 87585.3893 EELEC = -1234193.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 18157.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703160.6609 EKtot = 193434.9655 EPtot = -896595.6264 BOND = 9975.7740 ANGLE = 26257.2731 DIHED = 38018.4604 1-4 NB = 12626.3749 1-4 EEL = 163222.0621 VDWAALS = 87770.6671 EELEC = -1234466.2379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 18158.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703159.7826 EKtot = 193617.4057 EPtot = -896777.1884 BOND = 9980.2974 ANGLE = 26148.3225 DIHED = 38129.2079 1-4 NB = 12565.1035 1-4 EEL = 163178.9283 VDWAALS = 88094.2535 EELEC = -1234873.3015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 18159.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703162.8210 EKtot = 193762.8335 EPtot = -896925.6545 BOND = 9900.5506 ANGLE = 26148.9267 DIHED = 37951.2612 1-4 NB = 12696.5866 1-4 EEL = 163365.8297 VDWAALS = 87781.5513 EELEC = -1234770.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 18160.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703163.6361 EKtot = 193961.7727 EPtot = -897125.4089 BOND = 9865.9975 ANGLE = 26215.2457 DIHED = 38012.6938 1-4 NB = 12632.8399 1-4 EEL = 163138.0394 VDWAALS = 87825.3148 EELEC = -1234815.5400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 18161.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703161.3931 EKtot = 193772.5475 EPtot = -896933.9406 BOND = 9914.9669 ANGLE = 26195.4073 DIHED = 38094.1793 1-4 NB = 12609.8464 1-4 EEL = 163233.6914 VDWAALS = 88279.6535 EELEC = -1235261.6855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 18162.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703162.4901 EKtot = 193359.0580 EPtot = -896521.5480 BOND = 9902.2491 ANGLE = 26260.8094 DIHED = 38023.8341 1-4 NB = 12621.4756 1-4 EEL = 163129.8524 VDWAALS = 88063.6828 EELEC = -1234523.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 18163.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703160.6955 EKtot = 193715.4143 EPtot = -896876.1098 BOND = 9905.8635 ANGLE = 26134.6981 DIHED = 38036.2911 1-4 NB = 12580.8645 1-4 EEL = 163251.8097 VDWAALS = 88312.3355 EELEC = -1235097.9723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 18164.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703163.8454 EKtot = 193644.7279 EPtot = -896808.5733 BOND = 9837.5662 ANGLE = 26135.1840 DIHED = 38143.5802 1-4 NB = 12614.2182 1-4 EEL = 163113.2678 VDWAALS = 88475.1834 EELEC = -1235127.5732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 18165.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703163.4701 EKtot = 193653.9930 EPtot = -896817.4631 BOND = 9922.7779 ANGLE = 25981.8290 DIHED = 38091.0838 1-4 NB = 12566.2610 1-4 EEL = 163338.2000 VDWAALS = 88436.6492 EELEC = -1235154.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 18166.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703165.1997 EKtot = 193824.6860 EPtot = -896989.8857 BOND = 9963.0418 ANGLE = 25955.9313 DIHED = 38029.5284 1-4 NB = 12557.7000 1-4 EEL = 163242.9656 VDWAALS = 88496.7214 EELEC = -1235235.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 18167.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703160.5169 EKtot = 193347.5491 EPtot = -896508.0661 BOND = 9913.4328 ANGLE = 26248.1562 DIHED = 37970.6125 1-4 NB = 12684.2072 1-4 EEL = 163208.7503 VDWAALS = 87806.4338 EELEC = -1234339.6588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 18168.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703160.3572 EKtot = 193985.4849 EPtot = -897145.8422 BOND = 9944.2584 ANGLE = 26242.7133 DIHED = 38010.4878 1-4 NB = 12588.9526 1-4 EEL = 163116.0599 VDWAALS = 89115.4464 EELEC = -1236163.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 18169.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -703165.6346 EKtot = 194386.4769 EPtot = -897552.1114 BOND = 9893.0977 ANGLE = 26172.6898 DIHED = 37978.6645 1-4 NB = 12596.9632 1-4 EEL = 163086.6866 VDWAALS = 87552.0820 EELEC = -1234832.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 18170.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703164.6477 EKtot = 193720.1490 EPtot = -896884.7967 BOND = 9874.3900 ANGLE = 26273.8446 DIHED = 38098.7312 1-4 NB = 12634.1301 1-4 EEL = 163177.2410 VDWAALS = 88772.8908 EELEC = -1235716.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 18171.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -703166.6512 EKtot = 194108.9509 EPtot = -897275.6020 BOND = 10095.3461 ANGLE = 26171.8223 DIHED = 37896.9090 1-4 NB = 12630.9319 1-4 EEL = 163077.4944 VDWAALS = 88053.6690 EELEC = -1235201.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 18172.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703163.9114 EKtot = 193737.8840 EPtot = -896901.7954 BOND = 10021.6343 ANGLE = 26190.1596 DIHED = 38005.3681 1-4 NB = 12727.4331 1-4 EEL = 163504.3880 VDWAALS = 88171.4439 EELEC = -1235522.2224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 18173.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703165.2089 EKtot = 193712.1900 EPtot = -896877.3989 BOND = 9912.0518 ANGLE = 26293.9661 DIHED = 38129.9726 1-4 NB = 12593.2616 1-4 EEL = 163155.7806 VDWAALS = 88076.4642 EELEC = -1235038.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 18174.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703163.3017 EKtot = 193549.6115 EPtot = -896712.9132 BOND = 10006.5393 ANGLE = 26175.4992 DIHED = 38047.8555 1-4 NB = 12649.2820 1-4 EEL = 163288.6382 VDWAALS = 88507.6597 EELEC = -1235388.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 18175.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703163.7659 EKtot = 193769.5683 EPtot = -896933.3342 BOND = 9976.1944 ANGLE = 26248.0768 DIHED = 38123.8593 1-4 NB = 12610.7731 1-4 EEL = 163139.7017 VDWAALS = 87762.6091 EELEC = -1234794.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 18176.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703160.6832 EKtot = 193500.6376 EPtot = -896661.3208 BOND = 10103.4700 ANGLE = 26435.1878 DIHED = 38131.3576 1-4 NB = 12565.4584 1-4 EEL = 163238.7785 VDWAALS = 88375.2522 EELEC = -1235510.8254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 18177.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703163.2250 EKtot = 193658.9121 EPtot = -896822.1371 BOND = 9793.6552 ANGLE = 26285.7287 DIHED = 38127.0703 1-4 NB = 12685.4438 1-4 EEL = 163154.8802 VDWAALS = 88204.6114 EELEC = -1235073.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 18178.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703158.8259 EKtot = 193681.6319 EPtot = -896840.4578 BOND = 9813.4399 ANGLE = 26265.6846 DIHED = 37947.9786 1-4 NB = 12759.9472 1-4 EEL = 163228.3094 VDWAALS = 87824.9898 EELEC = -1234680.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 18179.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703162.0132 EKtot = 193777.3012 EPtot = -896939.3144 BOND = 9866.0212 ANGLE = 26357.0614 DIHED = 37956.4706 1-4 NB = 12661.3253 1-4 EEL = 163216.8785 VDWAALS = 88365.6802 EELEC = -1235362.7516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 18180.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703164.8948 EKtot = 193686.8706 EPtot = -896851.7654 BOND = 9979.0722 ANGLE = 26228.4795 DIHED = 38048.4557 1-4 NB = 12608.3493 1-4 EEL = 163210.4256 VDWAALS = 88657.1680 EELEC = -1235583.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 18181.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703161.3765 EKtot = 193625.0151 EPtot = -896786.3917 BOND = 9905.5404 ANGLE = 26303.8429 DIHED = 38047.4035 1-4 NB = 12623.2926 1-4 EEL = 163396.9867 VDWAALS = 88170.7771 EELEC = -1235234.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 18182.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -703160.1119 EKtot = 193242.1561 EPtot = -896402.2680 BOND = 10056.8879 ANGLE = 26142.8871 DIHED = 38012.3621 1-4 NB = 12628.8555 1-4 EEL = 163230.7356 VDWAALS = 88284.9237 EELEC = -1234758.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 18183.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703163.9870 EKtot = 194060.9011 EPtot = -897224.8880 BOND = 9913.5538 ANGLE = 26149.4129 DIHED = 38050.2645 1-4 NB = 12678.4206 1-4 EEL = 163384.2769 VDWAALS = 88412.6080 EELEC = -1235813.4248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 18184.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703161.9083 EKtot = 193891.6662 EPtot = -897053.5744 BOND = 10085.6363 ANGLE = 26158.4505 DIHED = 38044.6403 1-4 NB = 12684.4897 1-4 EEL = 163180.4191 VDWAALS = 87941.2029 EELEC = -1235148.4132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 18185.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -703163.0366 EKtot = 193924.4337 EPtot = -897087.4703 BOND = 9958.4234 ANGLE = 26276.2797 DIHED = 37970.0296 1-4 NB = 12684.0849 1-4 EEL = 163352.8845 VDWAALS = 88444.9815 EELEC = -1235774.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 18186.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703164.4200 EKtot = 194032.6843 EPtot = -897197.1043 BOND = 9947.8006 ANGLE = 26243.4648 DIHED = 37969.6620 1-4 NB = 12638.0692 1-4 EEL = 163283.9739 VDWAALS = 87909.9192 EELEC = -1235189.9940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 18187.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703165.3007 EKtot = 193782.2055 EPtot = -896947.5062 BOND = 9839.5009 ANGLE = 26338.5296 DIHED = 38053.6002 1-4 NB = 12566.9778 1-4 EEL = 163361.7921 VDWAALS = 88436.5744 EELEC = -1235544.4814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 18188.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703164.3100 EKtot = 194037.0898 EPtot = -897201.3997 BOND = 10055.5228 ANGLE = 26073.2273 DIHED = 38081.5118 1-4 NB = 12644.2764 1-4 EEL = 163183.8519 VDWAALS = 88393.0085 EELEC = -1235632.7984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 18189.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703158.9283 EKtot = 193368.8330 EPtot = -896527.7613 BOND = 10073.0921 ANGLE = 26303.4294 DIHED = 37976.6670 1-4 NB = 12651.6785 1-4 EEL = 163177.1858 VDWAALS = 87339.5642 EELEC = -1234049.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 18190.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703161.3105 EKtot = 193391.9898 EPtot = -896553.3002 BOND = 9959.8915 ANGLE = 26319.4448 DIHED = 38106.1480 1-4 NB = 12625.2585 1-4 EEL = 163229.6087 VDWAALS = 87840.1096 EELEC = -1234633.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 18191.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -703157.8826 EKtot = 192882.6058 EPtot = -896040.4884 BOND = 9937.5165 ANGLE = 26313.0250 DIHED = 38030.4743 1-4 NB = 12701.5534 1-4 EEL = 163144.8714 VDWAALS = 87583.9126 EELEC = -1233751.8416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 18192.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -703160.5200 EKtot = 192896.0444 EPtot = -896056.5644 BOND = 10033.8325 ANGLE = 26361.3990 DIHED = 38066.6389 1-4 NB = 12480.9803 1-4 EEL = 163122.5201 VDWAALS = 88210.6548 EELEC = -1234332.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 18193.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -703158.1637 EKtot = 193087.1278 EPtot = -896245.2915 BOND = 9914.3976 ANGLE = 26200.7580 DIHED = 38068.7364 1-4 NB = 12655.5232 1-4 EEL = 163259.5386 VDWAALS = 88311.6852 EELEC = -1234655.9304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 18194.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703167.2982 EKtot = 193818.5887 EPtot = -896985.8869 BOND = 9856.5811 ANGLE = 26111.0838 DIHED = 37956.9805 1-4 NB = 12635.2176 1-4 EEL = 163287.4281 VDWAALS = 88823.1110 EELEC = -1235656.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 18195.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -703162.9061 EKtot = 193259.3762 EPtot = -896422.2823 BOND = 9667.7882 ANGLE = 26303.8419 DIHED = 38089.4323 1-4 NB = 12639.2090 1-4 EEL = 163170.0887 VDWAALS = 88287.9379 EELEC = -1234580.5804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 18196.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703161.8406 EKtot = 193397.8126 EPtot = -896559.6532 BOND = 9927.1070 ANGLE = 26378.1117 DIHED = 38058.5975 1-4 NB = 12570.2487 1-4 EEL = 163205.5144 VDWAALS = 87690.9332 EELEC = -1234390.1656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 18197.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703162.1181 EKtot = 193610.2958 EPtot = -896772.4139 BOND = 9712.6032 ANGLE = 26340.0213 DIHED = 38093.0936 1-4 NB = 12572.4303 1-4 EEL = 163304.3214 VDWAALS = 88771.1034 EELEC = -1235565.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 18198.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703162.8540 EKtot = 193650.3084 EPtot = -896813.1624 BOND = 9921.5919 ANGLE = 26280.5152 DIHED = 37925.0605 1-4 NB = 12671.5048 1-4 EEL = 163051.8988 VDWAALS = 88215.4288 EELEC = -1234879.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 18199.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703164.5463 EKtot = 193852.5555 EPtot = -897017.1018 BOND = 9892.8709 ANGLE = 25961.5788 DIHED = 37945.8759 1-4 NB = 12569.3820 1-4 EEL = 163339.2410 VDWAALS = 88587.8239 EELEC = -1235313.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 18200.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703164.1846 EKtot = 193561.2845 EPtot = -896725.4691 BOND = 10103.5256 ANGLE = 26158.7235 DIHED = 37905.8114 1-4 NB = 12558.8492 1-4 EEL = 163154.2525 VDWAALS = 87582.2530 EELEC = -1234188.8843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 18201.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703160.5741 EKtot = 193664.3667 EPtot = -896824.9408 BOND = 10021.0289 ANGLE = 26325.3096 DIHED = 38060.6183 1-4 NB = 12589.5979 1-4 EEL = 163238.3441 VDWAALS = 88405.4647 EELEC = -1235465.3043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 18202.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703159.2311 EKtot = 193379.5375 EPtot = -896538.7686 BOND = 9973.3634 ANGLE = 26218.2709 DIHED = 38048.5426 1-4 NB = 12588.8709 1-4 EEL = 163164.8813 VDWAALS = 88625.4420 EELEC = -1235158.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 18203.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703162.5956 EKtot = 193804.9750 EPtot = -896967.5706 BOND = 9943.5538 ANGLE = 26137.2525 DIHED = 38008.1137 1-4 NB = 12647.0047 1-4 EEL = 163247.3285 VDWAALS = 87928.0473 EELEC = -1234878.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 18204.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703162.3082 EKtot = 193810.9345 EPtot = -896973.2427 BOND = 9807.1537 ANGLE = 26293.0260 DIHED = 38052.0720 1-4 NB = 12600.5285 1-4 EEL = 163315.2023 VDWAALS = 87817.5645 EELEC = -1234858.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 18205.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703162.9600 EKtot = 193680.0075 EPtot = -896842.9674 BOND = 9911.5822 ANGLE = 26245.8508 DIHED = 38021.4649 1-4 NB = 12569.1908 1-4 EEL = 163276.4178 VDWAALS = 88471.1823 EELEC = -1235338.6562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 18206.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703164.6102 EKtot = 193366.8138 EPtot = -896531.4240 BOND = 9766.7457 ANGLE = 26255.7726 DIHED = 38099.9284 1-4 NB = 12657.4184 1-4 EEL = 163377.2453 VDWAALS = 87728.2377 EELEC = -1234416.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 18207.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703166.1315 EKtot = 193603.3595 EPtot = -896769.4910 BOND = 9857.5801 ANGLE = 26127.1326 DIHED = 37993.3119 1-4 NB = 12653.9420 1-4 EEL = 163268.0482 VDWAALS = 88660.8840 EELEC = -1235330.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 18208.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703163.8745 EKtot = 193467.0988 EPtot = -896630.9733 BOND = 9911.6367 ANGLE = 26114.8100 DIHED = 38025.6968 1-4 NB = 12695.2671 1-4 EEL = 163338.3792 VDWAALS = 88403.8009 EELEC = -1235120.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 18209.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703165.7326 EKtot = 194010.6057 EPtot = -897176.3383 BOND = 9954.8589 ANGLE = 26184.0014 DIHED = 38037.7052 1-4 NB = 12573.1234 1-4 EEL = 163225.5304 VDWAALS = 87722.5198 EELEC = -1234874.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 18210.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703162.1049 EKtot = 194048.5745 EPtot = -897210.6794 BOND = 9870.9008 ANGLE = 26147.3699 DIHED = 37991.0925 1-4 NB = 12596.2888 1-4 EEL = 163276.3996 VDWAALS = 87388.7037 EELEC = -1234481.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 18211.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703160.2788 EKtot = 193712.4558 EPtot = -896872.7346 BOND = 9956.7261 ANGLE = 26240.0848 DIHED = 38136.2893 1-4 NB = 12643.1718 1-4 EEL = 163271.7210 VDWAALS = 89062.3734 EELEC = -1236183.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 18212.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703164.4766 EKtot = 193719.3862 EPtot = -896883.8628 BOND = 9888.1858 ANGLE = 26321.0141 DIHED = 37996.4800 1-4 NB = 12554.7156 1-4 EEL = 163199.6109 VDWAALS = 88398.5098 EELEC = -1235242.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 18213.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703163.0433 EKtot = 193681.1081 EPtot = -896844.1514 BOND = 9945.5967 ANGLE = 26274.1468 DIHED = 38041.9306 1-4 NB = 12636.2410 1-4 EEL = 163211.6511 VDWAALS = 88825.2515 EELEC = -1235778.9692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 18214.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703161.3027 EKtot = 193461.3770 EPtot = -896622.6798 BOND = 9946.3491 ANGLE = 26147.2602 DIHED = 38092.8960 1-4 NB = 12594.5646 1-4 EEL = 163360.9816 VDWAALS = 88273.7400 EELEC = -1235038.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 18215.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -703161.3251 EKtot = 193292.9944 EPtot = -896454.3195 BOND = 9821.7835 ANGLE = 26199.2759 DIHED = 38076.0449 1-4 NB = 12639.6359 1-4 EEL = 163304.7941 VDWAALS = 87231.4528 EELEC = -1233727.3066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 18216.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703164.4522 EKtot = 193952.6364 EPtot = -897117.0886 BOND = 9864.5618 ANGLE = 26241.7553 DIHED = 38058.8407 1-4 NB = 12658.6507 1-4 EEL = 163392.5319 VDWAALS = 87232.8197 EELEC = -1234566.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 18217.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703162.2768 EKtot = 193538.0968 EPtot = -896700.3736 BOND = 10001.8767 ANGLE = 26119.2250 DIHED = 38038.8154 1-4 NB = 12608.6638 1-4 EEL = 163342.6811 VDWAALS = 87864.4638 EELEC = -1234676.0995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 18218.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703161.6403 EKtot = 193752.5665 EPtot = -896914.2068 BOND = 10008.3224 ANGLE = 26199.1875 DIHED = 37939.2983 1-4 NB = 12722.8593 1-4 EEL = 163338.5914 VDWAALS = 87914.3153 EELEC = -1235036.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 18219.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703160.4562 EKtot = 193764.0058 EPtot = -896924.4620 BOND = 9914.3424 ANGLE = 26208.0818 DIHED = 38003.9956 1-4 NB = 12605.2547 1-4 EEL = 163302.8926 VDWAALS = 87840.3854 EELEC = -1234799.4145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 18220.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703159.9557 EKtot = 193948.2359 EPtot = -897108.1917 BOND = 9806.9398 ANGLE = 26345.5605 DIHED = 38098.9640 1-4 NB = 12663.2308 1-4 EEL = 163232.9390 VDWAALS = 87723.1058 EELEC = -1234978.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 18221.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703161.4867 EKtot = 193447.5400 EPtot = -896609.0267 BOND = 9989.8468 ANGLE = 26313.5380 DIHED = 38118.0319 1-4 NB = 12601.8581 1-4 EEL = 163340.2302 VDWAALS = 88193.9647 EELEC = -1235166.4964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 18222.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -703165.7862 EKtot = 194044.9846 EPtot = -897210.7708 BOND = 9888.9000 ANGLE = 26159.0528 DIHED = 38049.9246 1-4 NB = 12657.8419 1-4 EEL = 163396.7634 VDWAALS = 88502.4073 EELEC = -1235865.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 18223.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703166.3539 EKtot = 193446.8496 EPtot = -896613.2035 BOND = 10012.0814 ANGLE = 26388.8208 DIHED = 37950.3540 1-4 NB = 12625.0576 1-4 EEL = 163348.5768 VDWAALS = 87862.4260 EELEC = -1234800.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 18224.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703165.4934 EKtot = 193458.5894 EPtot = -896624.0828 BOND = 9933.9705 ANGLE = 26169.7084 DIHED = 38068.6464 1-4 NB = 12677.2265 1-4 EEL = 163187.2816 VDWAALS = 87743.4226 EELEC = -1234404.3387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 18225.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703166.6501 EKtot = 193703.6386 EPtot = -896870.2888 BOND = 10094.5758 ANGLE = 26234.9970 DIHED = 37999.8668 1-4 NB = 12655.2458 1-4 EEL = 163105.2942 VDWAALS = 88195.8406 EELEC = -1235156.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 18226.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703161.7158 EKtot = 193837.3353 EPtot = -896999.0511 BOND = 10018.9583 ANGLE = 26287.5629 DIHED = 37984.4429 1-4 NB = 12636.6767 1-4 EEL = 163243.6270 VDWAALS = 87715.7675 EELEC = -1234886.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 18227.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703165.1053 EKtot = 193851.1577 EPtot = -897016.2630 BOND = 9907.5714 ANGLE = 26050.4433 DIHED = 38054.3801 1-4 NB = 12620.5743 1-4 EEL = 163384.9293 VDWAALS = 88134.6330 EELEC = -1235168.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 18228.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703159.9796 EKtot = 193776.0966 EPtot = -896936.0762 BOND = 9868.2330 ANGLE = 26191.6897 DIHED = 37993.7546 1-4 NB = 12633.7207 1-4 EEL = 163166.2644 VDWAALS = 87662.6760 EELEC = -1234452.4145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 18229.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703166.5169 EKtot = 193907.2139 EPtot = -897073.7308 BOND = 9873.5842 ANGLE = 26187.5658 DIHED = 38034.1578 1-4 NB = 12652.3631 1-4 EEL = 163270.4335 VDWAALS = 88051.9079 EELEC = -1235143.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 18230.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703163.6986 EKtot = 193819.9940 EPtot = -896983.6927 BOND = 9892.8852 ANGLE = 26339.1007 DIHED = 38017.4264 1-4 NB = 12526.1209 1-4 EEL = 162883.8090 VDWAALS = 87729.1683 EELEC = -1234372.2032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 18231.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703161.3134 EKtot = 193954.1424 EPtot = -897115.4557 BOND = 9837.9850 ANGLE = 26334.7138 DIHED = 38047.3943 1-4 NB = 12625.8691 1-4 EEL = 163493.7765 VDWAALS = 88493.4148 EELEC = -1235948.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 18232.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703161.1216 EKtot = 193544.8776 EPtot = -896705.9992 BOND = 10043.8508 ANGLE = 26335.9806 DIHED = 38014.4023 1-4 NB = 12600.0933 1-4 EEL = 163164.3173 VDWAALS = 87891.0629 EELEC = -1234755.7063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 18233.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703160.5524 EKtot = 193769.7524 EPtot = -896930.3048 BOND = 9962.4368 ANGLE = 26293.2173 DIHED = 37988.2284 1-4 NB = 12555.2632 1-4 EEL = 163242.1662 VDWAALS = 87691.9151 EELEC = -1234663.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 18234.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -703160.2669 EKtot = 193218.2074 EPtot = -896378.4743 BOND = 9914.4843 ANGLE = 26182.7580 DIHED = 38029.9331 1-4 NB = 12635.9898 1-4 EEL = 163284.5244 VDWAALS = 88352.9222 EELEC = -1234779.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 18235.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703163.1063 EKtot = 193504.7131 EPtot = -896667.8194 BOND = 9845.8899 ANGLE = 26254.0643 DIHED = 38002.4135 1-4 NB = 12731.0424 1-4 EEL = 163436.5314 VDWAALS = 87668.9677 EELEC = -1234606.7286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 18236.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703159.7979 EKtot = 193551.4799 EPtot = -896711.2778 BOND = 9877.1397 ANGLE = 26289.4082 DIHED = 38013.7473 1-4 NB = 12617.9656 1-4 EEL = 163328.3345 VDWAALS = 87931.9128 EELEC = -1234769.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 18237.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -703161.7478 EKtot = 193059.5196 EPtot = -896221.2674 BOND = 9880.8217 ANGLE = 26258.0278 DIHED = 37995.0500 1-4 NB = 12641.7853 1-4 EEL = 163219.1419 VDWAALS = 88441.2246 EELEC = -1234657.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 18238.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703158.0719 EKtot = 193482.2080 EPtot = -896640.2799 BOND = 9984.5352 ANGLE = 26255.4227 DIHED = 37957.3756 1-4 NB = 12675.4218 1-4 EEL = 163242.1592 VDWAALS = 89067.6762 EELEC = -1235822.8707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 18239.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703159.8510 EKtot = 193805.5971 EPtot = -896965.4481 BOND = 9858.8601 ANGLE = 26366.8747 DIHED = 38053.7512 1-4 NB = 12633.7109 1-4 EEL = 163246.9075 VDWAALS = 88285.5198 EELEC = -1235411.0723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 18240.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703159.8275 EKtot = 193816.7315 EPtot = -896976.5590 BOND = 9824.5493 ANGLE = 26282.1677 DIHED = 38028.7938 1-4 NB = 12657.8228 1-4 EEL = 163250.5039 VDWAALS = 88744.6932 EELEC = -1235765.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 18241.000 TEMP(K) = 304.15 PRESS = 0.0 Etot = -703158.6201 EKtot = 194370.1697 EPtot = -897528.7898 BOND = 9948.4915 ANGLE = 26124.1865 DIHED = 37898.9393 1-4 NB = 12658.5301 1-4 EEL = 163230.5692 VDWAALS = 89365.2715 EELEC = -1236754.7779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 18242.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703162.3451 EKtot = 193447.8384 EPtot = -896610.1835 BOND = 9924.4223 ANGLE = 26419.7902 DIHED = 38019.5754 1-4 NB = 12604.5037 1-4 EEL = 163245.0661 VDWAALS = 87488.3847 EELEC = -1234311.9260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 18243.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703161.2078 EKtot = 193755.8990 EPtot = -896917.1068 BOND = 9951.1353 ANGLE = 26197.4002 DIHED = 38049.8196 1-4 NB = 12655.5691 1-4 EEL = 162986.1204 VDWAALS = 88613.3712 EELEC = -1235370.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 18244.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703163.2917 EKtot = 193243.7872 EPtot = -896407.0789 BOND = 9987.4742 ANGLE = 26153.0101 DIHED = 38001.3055 1-4 NB = 12745.7651 1-4 EEL = 163214.5372 VDWAALS = 88418.7111 EELEC = -1234927.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 18245.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -703163.2494 EKtot = 193171.9085 EPtot = -896335.1579 BOND = 10008.9336 ANGLE = 26449.9538 DIHED = 38070.2975 1-4 NB = 12561.3152 1-4 EEL = 163046.7453 VDWAALS = 87697.6153 EELEC = -1234170.0187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 18246.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703161.4309 EKtot = 193754.3425 EPtot = -896915.7735 BOND = 10013.9002 ANGLE = 26262.5327 DIHED = 38015.4402 1-4 NB = 12629.9065 1-4 EEL = 163096.0265 VDWAALS = 88357.9518 EELEC = -1235291.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 18247.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -703160.2426 EKtot = 193256.3225 EPtot = -896416.5651 BOND = 9833.9662 ANGLE = 26292.9016 DIHED = 38032.6756 1-4 NB = 12726.7849 1-4 EEL = 163185.7285 VDWAALS = 87939.7838 EELEC = -1234428.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 18248.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703163.0274 EKtot = 193620.7016 EPtot = -896783.7290 BOND = 10010.2888 ANGLE = 26110.7638 DIHED = 37985.4031 1-4 NB = 12615.8231 1-4 EEL = 163311.1271 VDWAALS = 87978.0157 EELEC = -1234795.1505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 18249.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703166.3212 EKtot = 193669.5207 EPtot = -896835.8419 BOND = 9862.7710 ANGLE = 26033.8744 DIHED = 38082.4033 1-4 NB = 12637.0198 1-4 EEL = 163356.9730 VDWAALS = 87446.1932 EELEC = -1234255.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 18250.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703162.4855 EKtot = 193460.7788 EPtot = -896623.2643 BOND = 9961.8388 ANGLE = 26234.2181 DIHED = 38051.1845 1-4 NB = 12615.0773 1-4 EEL = 163085.1164 VDWAALS = 87742.0515 EELEC = -1234312.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 18251.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703161.0300 EKtot = 193655.1210 EPtot = -896816.1510 BOND = 10008.8885 ANGLE = 26080.4094 DIHED = 37923.8799 1-4 NB = 12683.4532 1-4 EEL = 163390.4799 VDWAALS = 88508.7327 EELEC = -1235411.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 18252.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -703163.7224 EKtot = 193144.0655 EPtot = -896307.7879 BOND = 9799.3868 ANGLE = 26080.9910 DIHED = 38004.4920 1-4 NB = 12605.9297 1-4 EEL = 163353.1808 VDWAALS = 88358.5511 EELEC = -1234510.3193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 18253.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703164.8905 EKtot = 193942.9882 EPtot = -897107.8788 BOND = 9758.8213 ANGLE = 26316.7072 DIHED = 38044.7305 1-4 NB = 12728.2782 1-4 EEL = 163326.6071 VDWAALS = 88440.3649 EELEC = -1235723.3881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 18254.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703165.7927 EKtot = 193930.1318 EPtot = -897095.9245 BOND = 9801.1395 ANGLE = 26194.3822 DIHED = 38015.7356 1-4 NB = 12629.7996 1-4 EEL = 163482.5870 VDWAALS = 87744.8068 EELEC = -1234964.3752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 18255.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703155.6757 EKtot = 193613.6434 EPtot = -896769.3191 BOND = 9885.4562 ANGLE = 26472.9158 DIHED = 37989.4251 1-4 NB = 12657.8068 1-4 EEL = 163217.3702 VDWAALS = 87989.0756 EELEC = -1234981.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 18256.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -703159.6578 EKtot = 193264.7596 EPtot = -896424.4174 BOND = 9915.3261 ANGLE = 26233.4382 DIHED = 38036.9797 1-4 NB = 12677.6635 1-4 EEL = 163356.7092 VDWAALS = 88344.6325 EELEC = -1234989.1666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 18257.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703160.7767 EKtot = 193631.0722 EPtot = -896791.8489 BOND = 9840.9513 ANGLE = 26082.1841 DIHED = 37940.3159 1-4 NB = 12737.1398 1-4 EEL = 163445.4218 VDWAALS = 87792.3175 EELEC = -1234630.1793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 18258.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703166.1321 EKtot = 193634.1863 EPtot = -896800.3184 BOND = 9764.5025 ANGLE = 26017.7445 DIHED = 38080.3926 1-4 NB = 12739.9092 1-4 EEL = 163331.1662 VDWAALS = 87939.7557 EELEC = -1234673.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 18259.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703161.6613 EKtot = 193729.2498 EPtot = -896890.9111 BOND = 9944.2893 ANGLE = 26178.2611 DIHED = 37948.9205 1-4 NB = 12683.2188 1-4 EEL = 163236.3362 VDWAALS = 88210.3378 EELEC = -1235092.2748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 18260.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703162.8098 EKtot = 193710.9396 EPtot = -896873.7495 BOND = 9926.2785 ANGLE = 26040.8558 DIHED = 38028.0893 1-4 NB = 12680.4421 1-4 EEL = 163259.7464 VDWAALS = 87841.5393 EELEC = -1234650.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 18261.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -703159.0483 EKtot = 194021.0035 EPtot = -897180.0518 BOND = 9988.3751 ANGLE = 26241.9766 DIHED = 38008.3071 1-4 NB = 12550.8620 1-4 EEL = 162981.6775 VDWAALS = 87189.4600 EELEC = -1234140.7101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 18262.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703163.9268 EKtot = 193319.4670 EPtot = -896483.3938 BOND = 9736.6112 ANGLE = 26135.1622 DIHED = 38122.2124 1-4 NB = 12578.1165 1-4 EEL = 163174.7774 VDWAALS = 88147.3730 EELEC = -1234377.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 18263.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703161.2553 EKtot = 193556.3929 EPtot = -896717.6482 BOND = 9897.5643 ANGLE = 26165.7521 DIHED = 38057.9765 1-4 NB = 12632.4680 1-4 EEL = 163373.2305 VDWAALS = 88577.9937 EELEC = -1235422.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 18264.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703159.9133 EKtot = 193712.3831 EPtot = -896872.2965 BOND = 9801.5256 ANGLE = 26274.5794 DIHED = 38146.3473 1-4 NB = 12674.7364 1-4 EEL = 163220.6318 VDWAALS = 88791.8444 EELEC = -1235781.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 18265.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703161.1321 EKtot = 193479.9452 EPtot = -896641.0774 BOND = 10041.9366 ANGLE = 26108.0087 DIHED = 38041.2800 1-4 NB = 12654.3172 1-4 EEL = 163241.2181 VDWAALS = 88745.0227 EELEC = -1235472.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 18266.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703157.1763 EKtot = 193694.7166 EPtot = -896851.8929 BOND = 9963.1293 ANGLE = 26300.3166 DIHED = 38067.8054 1-4 NB = 12638.3360 1-4 EEL = 163246.3854 VDWAALS = 87773.0178 EELEC = -1234840.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 18267.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -703158.0397 EKtot = 193198.9088 EPtot = -896356.9486 BOND = 9935.2311 ANGLE = 26350.0687 DIHED = 37963.3526 1-4 NB = 12696.8273 1-4 EEL = 163300.8504 VDWAALS = 88402.2896 EELEC = -1235005.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 18268.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -703159.0698 EKtot = 193064.0691 EPtot = -896223.1389 BOND = 9958.7041 ANGLE = 26265.1790 DIHED = 38020.6633 1-4 NB = 12648.7439 1-4 EEL = 163123.8409 VDWAALS = 87959.6161 EELEC = -1234199.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 18269.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703157.8320 EKtot = 193441.1803 EPtot = -896599.0123 BOND = 9873.1342 ANGLE = 26215.9615 DIHED = 38031.9914 1-4 NB = 12708.7896 1-4 EEL = 163082.0773 VDWAALS = 88371.5461 EELEC = -1234882.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 18270.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703161.5567 EKtot = 193911.9212 EPtot = -897073.4779 BOND = 9886.1282 ANGLE = 26257.7996 DIHED = 38013.4615 1-4 NB = 12624.4829 1-4 EEL = 163273.6900 VDWAALS = 88086.2895 EELEC = -1235215.3297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 18271.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703159.8049 EKtot = 193495.9762 EPtot = -896655.7811 BOND = 9916.9062 ANGLE = 26121.6891 DIHED = 37960.4954 1-4 NB = 12603.5597 1-4 EEL = 163250.8565 VDWAALS = 88899.2906 EELEC = -1235408.5788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 18272.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703165.2633 EKtot = 193795.3608 EPtot = -896960.6240 BOND = 9938.3262 ANGLE = 26138.2460 DIHED = 38031.4941 1-4 NB = 12712.7028 1-4 EEL = 163215.0420 VDWAALS = 88619.9781 EELEC = -1235616.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 18273.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703161.4490 EKtot = 193534.7485 EPtot = -896696.1975 BOND = 9911.4164 ANGLE = 26209.5014 DIHED = 38014.2937 1-4 NB = 12625.7883 1-4 EEL = 163350.6862 VDWAALS = 87890.6414 EELEC = -1234698.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 18274.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -703160.8894 EKtot = 193129.0544 EPtot = -896289.9438 BOND = 9952.1484 ANGLE = 26024.1724 DIHED = 38019.0858 1-4 NB = 12733.2359 1-4 EEL = 163369.7656 VDWAALS = 88415.1787 EELEC = -1234803.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 18275.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703157.7187 EKtot = 193271.1136 EPtot = -896428.8322 BOND = 9864.3707 ANGLE = 26236.0958 DIHED = 38013.2990 1-4 NB = 12638.3381 1-4 EEL = 163103.5496 VDWAALS = 89274.8852 EELEC = -1235559.3707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 18276.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703161.5171 EKtot = 193517.5407 EPtot = -896679.0578 BOND = 9866.8721 ANGLE = 26291.1684 DIHED = 37911.8001 1-4 NB = 12676.2645 1-4 EEL = 163345.7682 VDWAALS = 88295.5413 EELEC = -1235066.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 18277.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703162.2106 EKtot = 193831.1968 EPtot = -896993.4074 BOND = 9822.1003 ANGLE = 26077.1768 DIHED = 37974.4550 1-4 NB = 12639.8590 1-4 EEL = 163463.2515 VDWAALS = 88754.8916 EELEC = -1235725.1415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 18278.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -703156.5799 EKtot = 193202.4565 EPtot = -896359.0364 BOND = 9871.8914 ANGLE = 26351.2820 DIHED = 37920.1400 1-4 NB = 12633.8082 1-4 EEL = 163240.1433 VDWAALS = 87503.7670 EELEC = -1233880.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 18279.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703163.1536 EKtot = 193378.8902 EPtot = -896542.0438 BOND = 9930.2607 ANGLE = 25975.3883 DIHED = 37970.8370 1-4 NB = 12645.0059 1-4 EEL = 163202.2749 VDWAALS = 88141.3694 EELEC = -1234407.1800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 18280.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703160.0865 EKtot = 193548.2319 EPtot = -896708.3184 BOND = 9884.0372 ANGLE = 26204.6190 DIHED = 38058.7112 1-4 NB = 12638.4968 1-4 EEL = 163141.9677 VDWAALS = 87502.7290 EELEC = -1234138.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 18281.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703158.6462 EKtot = 193411.5497 EPtot = -896570.1959 BOND = 9986.2233 ANGLE = 26230.6632 DIHED = 37974.6213 1-4 NB = 12646.2931 1-4 EEL = 163300.5234 VDWAALS = 87961.9124 EELEC = -1234670.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 18282.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703162.6646 EKtot = 193768.0372 EPtot = -896930.7017 BOND = 9866.6298 ANGLE = 26086.7559 DIHED = 37978.6140 1-4 NB = 12634.9059 1-4 EEL = 163365.1720 VDWAALS = 87866.5601 EELEC = -1234729.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 18283.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703159.6670 EKtot = 193718.1727 EPtot = -896877.8397 BOND = 9945.2515 ANGLE = 26018.1247 DIHED = 38099.1052 1-4 NB = 12571.9094 1-4 EEL = 163286.7347 VDWAALS = 88754.5361 EELEC = -1235553.5012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 18284.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703160.8450 EKtot = 193232.8509 EPtot = -896393.6959 BOND = 9999.7825 ANGLE = 25938.7240 DIHED = 37954.7596 1-4 NB = 12535.6926 1-4 EEL = 163294.0426 VDWAALS = 87702.3782 EELEC = -1233819.0753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 18285.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703158.2725 EKtot = 193609.3532 EPtot = -896767.6257 BOND = 9876.1367 ANGLE = 26344.5701 DIHED = 37981.4015 1-4 NB = 12571.3644 1-4 EEL = 163195.9530 VDWAALS = 88719.5075 EELEC = -1235456.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 18286.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703163.1362 EKtot = 193782.3749 EPtot = -896945.5112 BOND = 9845.2280 ANGLE = 26255.7334 DIHED = 37961.1688 1-4 NB = 12649.5238 1-4 EEL = 163378.6645 VDWAALS = 88354.8990 EELEC = -1235390.7288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 18287.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703161.8331 EKtot = 193637.0743 EPtot = -896798.9074 BOND = 10133.9218 ANGLE = 26221.5826 DIHED = 38020.8469 1-4 NB = 12672.6549 1-4 EEL = 163055.5793 VDWAALS = 87921.2117 EELEC = -1234824.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 18288.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703163.7683 EKtot = 193374.5710 EPtot = -896538.3393 BOND = 9935.6777 ANGLE = 26446.3477 DIHED = 38053.5666 1-4 NB = 12616.3849 1-4 EEL = 163053.3692 VDWAALS = 88209.6902 EELEC = -1234853.3755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 18289.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703164.3488 EKtot = 193478.6002 EPtot = -896642.9490 BOND = 9868.3642 ANGLE = 26403.0468 DIHED = 38018.5721 1-4 NB = 12560.4058 1-4 EEL = 163155.0841 VDWAALS = 88675.1376 EELEC = -1235323.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 18290.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703162.5105 EKtot = 193435.5046 EPtot = -896598.0151 BOND = 10067.4415 ANGLE = 26214.7586 DIHED = 37991.0954 1-4 NB = 12771.2993 1-4 EEL = 163147.9993 VDWAALS = 88280.3795 EELEC = -1235070.9887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 18291.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703162.2700 EKtot = 193606.3034 EPtot = -896768.5734 BOND = 10055.3724 ANGLE = 26060.0498 DIHED = 38008.4291 1-4 NB = 12609.7375 1-4 EEL = 162850.6906 VDWAALS = 87616.6455 EELEC = -1233969.4982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 18292.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703164.2743 EKtot = 193637.0185 EPtot = -896801.2928 BOND = 9976.5665 ANGLE = 26116.0527 DIHED = 38041.9352 1-4 NB = 12648.6954 1-4 EEL = 163184.1070 VDWAALS = 88159.8645 EELEC = -1234928.5141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 18293.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703159.6605 EKtot = 193315.0826 EPtot = -896474.7431 BOND = 9984.9942 ANGLE = 26200.4401 DIHED = 37893.7688 1-4 NB = 12680.7407 1-4 EEL = 163124.3116 VDWAALS = 87882.7978 EELEC = -1234241.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 18294.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703157.2884 EKtot = 193324.9960 EPtot = -896482.2844 BOND = 10036.8178 ANGLE = 26145.9734 DIHED = 37972.7636 1-4 NB = 12588.4595 1-4 EEL = 163053.2850 VDWAALS = 87150.5507 EELEC = -1233430.1344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 18295.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703162.3463 EKtot = 193909.5939 EPtot = -897071.9402 BOND = 9862.2800 ANGLE = 26156.5453 DIHED = 38040.1784 1-4 NB = 12671.6265 1-4 EEL = 163228.9913 VDWAALS = 87909.3403 EELEC = -1234940.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 18296.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703161.8488 EKtot = 193471.9441 EPtot = -896633.7929 BOND = 9949.6270 ANGLE = 26307.6996 DIHED = 37956.4219 1-4 NB = 12639.9800 1-4 EEL = 163204.2678 VDWAALS = 87828.5513 EELEC = -1234520.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 18297.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703160.4778 EKtot = 193314.5861 EPtot = -896475.0639 BOND = 9847.0353 ANGLE = 26357.9838 DIHED = 38043.5391 1-4 NB = 12624.5091 1-4 EEL = 163350.3749 VDWAALS = 88097.4337 EELEC = -1234795.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 18298.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703160.6255 EKtot = 193391.9691 EPtot = -896552.5946 BOND = 9977.0453 ANGLE = 26418.9114 DIHED = 37987.9107 1-4 NB = 12523.7117 1-4 EEL = 163063.3601 VDWAALS = 88020.0104 EELEC = -1234543.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 18299.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703159.2307 EKtot = 193670.8378 EPtot = -896830.0684 BOND = 9863.8508 ANGLE = 26260.8099 DIHED = 38039.1644 1-4 NB = 12624.4032 1-4 EEL = 163350.2640 VDWAALS = 87701.5585 EELEC = -1234670.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 18300.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703159.3391 EKtot = 193571.7747 EPtot = -896731.1138 BOND = 9950.7411 ANGLE = 26224.2844 DIHED = 38007.4921 1-4 NB = 12664.8224 1-4 EEL = 163190.4057 VDWAALS = 88423.8239 EELEC = -1235192.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 18300.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703165.4904 EKtot = 193624.6216 EPtot = -896790.1120 BOND = 9925.6011 ANGLE = 26220.1781 DIHED = 38026.0604 1-4 NB = 12638.1175 1-4 EEL = 163254.1716 VDWAALS = 88101.7267 EELEC = -1234955.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8340E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 18300.000 TEMP(K) = 0.40 PRESS = 0.0 Etot = 3.1148 EKtot = 257.7330 EPtot = 258.4722 BOND = 81.0062 ANGLE = 117.2607 DIHED = 63.9462 1-4 NB = 50.4410 1-4 EEL = 127.9091 VDWAALS = 462.5092 EELEC = 567.6610 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 3.3714 Ewald error estimate: 0.2752E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10834.51 23.36 | Nonbond 33602.52 72.46 | Bond 14.98 0.03 | Angle 127.36 0.27 | Dihedral 412.77 0.89 | Shake 708.20 1.53 | RunMD 674.76 1.45 | Other 1.05 0.00 | ------------------------------ | Total 46376.14 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 2818.61 6.08 | Build List 1519.27 3.28 | --------------------------------- | Total 4337.87 9.35 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 21736.76 46.87 | Exclude Masked 460.93 0.99 | Other 1730.73 3.73 | --------------------------------- | Total 23928.43 51.60 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 354.58 0.76 | Grid Charges 465.29 1.00 | Scalar Sum 1216.53 2.62 | Gradient Sum 720.31 1.55 | FFT 2393.36 5.16 | --------------------------------- | Total 5150.07 11.11 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 144.57 0.31 | Image Reassign 40.98 0.09 | FFT Reassign 0.15 0.00 | ------------------------------------ | Total 185.70 0.40 | Master Setup CPU time: 2.80 seconds | Master NonSetup CPU time: 47947.27 seconds | Master Total CPU time: 47950.07 seconds 13.32 hours | Master Setup wall time: 3 seconds | Master NonSetup wall time: 48920 seconds | Master Total wall time: 48923 seconds 13.59 hours