------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/18/2008 at 19:43:37 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod249.out | INPCRD: 123_1SVT_chainA_apo_prod248.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod249.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod249.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 = 50000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 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 = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 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 =244800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 244801.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318123.5322 EKtot = 78041.6479 EPtot = -396165.1801 BOND = 1405.8680 ANGLE = 3711.0227 DIHED = 5389.6333 1-4 NB = 1786.5795 1-4 EEL = 24393.0615 VDWAALS = 52399.7508 EELEC = -485251.0960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 244802.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318122.7904 EKtot = 77920.3159 EPtot = -396043.1063 BOND = 1434.3238 ANGLE = 3687.8888 DIHED = 5388.8635 1-4 NB = 1756.5691 1-4 EEL = 24351.1127 VDWAALS = 51993.5929 EELEC = -484655.4569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 244803.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318123.4181 EKtot = 77906.9448 EPtot = -396030.3630 BOND = 1379.8222 ANGLE = 3740.9016 DIHED = 5327.7305 1-4 NB = 1752.9185 1-4 EEL = 24368.7432 VDWAALS = 52740.5236 EELEC = -485341.0026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 244804.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318124.2382 EKtot = 78182.1804 EPtot = -396306.4186 BOND = 1393.6294 ANGLE = 3678.9207 DIHED = 5315.1443 1-4 NB = 1764.1361 1-4 EEL = 24395.1671 VDWAALS = 52577.0055 EELEC = -485430.4218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 244805.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318125.4232 EKtot = 78185.3372 EPtot = -396310.7604 BOND = 1384.4445 ANGLE = 3701.5328 DIHED = 5342.4631 1-4 NB = 1777.5571 1-4 EEL = 24380.5276 VDWAALS = 52334.1490 EELEC = -485231.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 244806.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318124.0863 EKtot = 78214.6192 EPtot = -396338.7055 BOND = 1418.9025 ANGLE = 3772.5409 DIHED = 5388.1724 1-4 NB = 1753.2638 1-4 EEL = 24271.0552 VDWAALS = 52749.4357 EELEC = -485692.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 244807.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318124.5535 EKtot = 78307.0183 EPtot = -396431.5717 BOND = 1343.4901 ANGLE = 3674.8845 DIHED = 5377.4444 1-4 NB = 1819.9508 1-4 EEL = 24394.9470 VDWAALS = 52528.6265 EELEC = -485570.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 244808.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318122.0488 EKtot = 78137.4668 EPtot = -396259.5156 BOND = 1392.3019 ANGLE = 3761.2050 DIHED = 5356.8153 1-4 NB = 1773.2061 1-4 EEL = 24353.0188 VDWAALS = 52296.5324 EELEC = -485192.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 244809.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318123.4389 EKtot = 78074.7507 EPtot = -396198.1896 BOND = 1376.0873 ANGLE = 3664.9750 DIHED = 5391.5884 1-4 NB = 1773.9694 1-4 EEL = 24367.6306 VDWAALS = 52905.0881 EELEC = -485677.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 244810.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318124.6240 EKtot = 78144.8706 EPtot = -396269.4946 BOND = 1340.4126 ANGLE = 3676.8256 DIHED = 5383.3013 1-4 NB = 1793.5003 1-4 EEL = 24409.5808 VDWAALS = 52127.6996 EELEC = -485000.8148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 244811.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318123.7553 EKtot = 78110.9349 EPtot = -396234.6902 BOND = 1403.8381 ANGLE = 3669.1188 DIHED = 5326.1410 1-4 NB = 1813.1723 1-4 EEL = 24417.2292 VDWAALS = 52518.5641 EELEC = -485382.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 244812.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318123.8580 EKtot = 78139.7883 EPtot = -396263.6462 BOND = 1417.6446 ANGLE = 3621.1483 DIHED = 5406.9267 1-4 NB = 1786.2874 1-4 EEL = 24372.6672 VDWAALS = 52772.2693 EELEC = -485640.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8035E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 244813.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318123.0882 EKtot = 78437.2854 EPtot = -396560.3736 BOND = 1390.7688 ANGLE = 3681.7697 DIHED = 5381.9724 1-4 NB = 1797.7930 1-4 EEL = 24314.9345 VDWAALS = 53157.8539 EELEC = -486285.4660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 244814.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318123.4489 EKtot = 78237.3629 EPtot = -396360.8119 BOND = 1451.8320 ANGLE = 3749.3143 DIHED = 5346.7877 1-4 NB = 1748.7196 1-4 EEL = 24355.5792 VDWAALS = 52458.0258 EELEC = -485471.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 244815.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318122.6073 EKtot = 78169.0605 EPtot = -396291.6678 BOND = 1403.2461 ANGLE = 3730.0656 DIHED = 5386.8545 1-4 NB = 1786.2018 1-4 EEL = 24350.6517 VDWAALS = 52287.6160 EELEC = -485236.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 244816.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318123.5257 EKtot = 78127.9691 EPtot = -396251.4948 BOND = 1415.9177 ANGLE = 3669.2178 DIHED = 5365.4067 1-4 NB = 1787.0671 1-4 EEL = 24388.2748 VDWAALS = 52200.8526 EELEC = -485078.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 244817.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318122.4549 EKtot = 78194.2557 EPtot = -396316.7107 BOND = 1401.9606 ANGLE = 3699.5633 DIHED = 5364.5169 1-4 NB = 1770.4524 1-4 EEL = 24302.5748 VDWAALS = 52334.3781 EELEC = -485190.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 244818.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318123.7072 EKtot = 78000.2059 EPtot = -396123.9131 BOND = 1325.2616 ANGLE = 3610.4366 DIHED = 5425.1523 1-4 NB = 1799.1758 1-4 EEL = 24443.7704 VDWAALS = 52313.8165 EELEC = -485041.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 244819.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318122.9297 EKtot = 78051.8344 EPtot = -396174.7641 BOND = 1385.9692 ANGLE = 3631.8000 DIHED = 5387.8158 1-4 NB = 1799.1576 1-4 EEL = 24386.2357 VDWAALS = 52668.5984 EELEC = -485434.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 244820.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318123.7120 EKtot = 78125.5346 EPtot = -396249.2466 BOND = 1404.0614 ANGLE = 3648.8409 DIHED = 5351.6885 1-4 NB = 1761.8729 1-4 EEL = 24393.6540 VDWAALS = 52285.2977 EELEC = -485094.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 244821.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318124.2988 EKtot = 78279.8021 EPtot = -396404.1009 BOND = 1398.6072 ANGLE = 3674.5253 DIHED = 5400.8086 1-4 NB = 1790.7017 1-4 EEL = 24319.4136 VDWAALS = 52882.0930 EELEC = -485870.2502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 244822.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318124.1644 EKtot = 78088.0433 EPtot = -396212.2077 BOND = 1439.5562 ANGLE = 3685.9482 DIHED = 5392.8142 1-4 NB = 1787.7031 1-4 EEL = 24379.4121 VDWAALS = 52577.7793 EELEC = -485475.4207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 244823.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318123.0856 EKtot = 78099.8085 EPtot = -396222.8941 BOND = 1328.7963 ANGLE = 3659.4314 DIHED = 5362.7374 1-4 NB = 1820.9135 1-4 EEL = 24357.0398 VDWAALS = 52805.2290 EELEC = -485557.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 244824.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318122.7930 EKtot = 78177.2324 EPtot = -396300.0253 BOND = 1407.4375 ANGLE = 3709.3853 DIHED = 5325.8001 1-4 NB = 1781.2956 1-4 EEL = 24337.6947 VDWAALS = 52421.1480 EELEC = -485282.7866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 244825.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318123.0687 EKtot = 78536.9917 EPtot = -396660.0604 BOND = 1379.9494 ANGLE = 3730.5542 DIHED = 5359.8386 1-4 NB = 1756.6744 1-4 EEL = 24445.9854 VDWAALS = 52580.4661 EELEC = -485913.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 244826.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318123.7611 EKtot = 77880.7598 EPtot = -396004.5209 BOND = 1373.0701 ANGLE = 3702.1843 DIHED = 5363.3451 1-4 NB = 1795.5348 1-4 EEL = 24404.7660 VDWAALS = 52380.5590 EELEC = -485023.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 244827.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318123.4312 EKtot = 78257.7520 EPtot = -396381.1832 BOND = 1382.3315 ANGLE = 3667.5594 DIHED = 5371.3930 1-4 NB = 1778.4290 1-4 EEL = 24348.9033 VDWAALS = 52826.5457 EELEC = -485756.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 244828.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318124.1807 EKtot = 78148.1642 EPtot = -396272.3448 BOND = 1376.0299 ANGLE = 3670.2307 DIHED = 5353.8647 1-4 NB = 1774.9277 1-4 EEL = 24324.0336 VDWAALS = 52123.8997 EELEC = -484895.3312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 244829.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318124.2019 EKtot = 78226.2194 EPtot = -396350.4212 BOND = 1380.6017 ANGLE = 3684.9558 DIHED = 5334.2683 1-4 NB = 1768.6666 1-4 EEL = 24363.3429 VDWAALS = 52446.9832 EELEC = -485329.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 244830.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318124.5154 EKtot = 77778.8376 EPtot = -395903.3529 BOND = 1394.8105 ANGLE = 3700.6281 DIHED = 5325.4757 1-4 NB = 1753.3823 1-4 EEL = 24273.7129 VDWAALS = 52457.2722 EELEC = -484808.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 244831.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318121.4005 EKtot = 77971.0640 EPtot = -396092.4645 BOND = 1373.5340 ANGLE = 3764.1016 DIHED = 5299.4299 1-4 NB = 1769.2084 1-4 EEL = 24384.4683 VDWAALS = 52241.7375 EELEC = -484924.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 244832.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318122.6703 EKtot = 77831.6555 EPtot = -395954.3258 BOND = 1364.3597 ANGLE = 3712.6614 DIHED = 5349.0501 1-4 NB = 1801.3164 1-4 EEL = 24358.9069 VDWAALS = 52070.1839 EELEC = -484610.8042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 244833.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318123.1259 EKtot = 78262.3522 EPtot = -396385.4781 BOND = 1401.9707 ANGLE = 3604.5667 DIHED = 5352.1729 1-4 NB = 1781.8880 1-4 EEL = 24393.0081 VDWAALS = 53024.0513 EELEC = -485943.1357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 244834.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318123.7795 EKtot = 78186.4887 EPtot = -396310.2682 BOND = 1319.5451 ANGLE = 3684.5842 DIHED = 5348.6031 1-4 NB = 1811.9774 1-4 EEL = 24467.8301 VDWAALS = 52425.4130 EELEC = -485368.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 244835.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318122.7314 EKtot = 78100.5395 EPtot = -396223.2709 BOND = 1416.7298 ANGLE = 3721.2401 DIHED = 5352.4562 1-4 NB = 1796.0441 1-4 EEL = 24316.0289 VDWAALS = 52850.0646 EELEC = -485675.8346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 244836.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318124.2787 EKtot = 78058.5622 EPtot = -396182.8408 BOND = 1358.2298 ANGLE = 3593.9233 DIHED = 5343.7679 1-4 NB = 1806.8154 1-4 EEL = 24405.2550 VDWAALS = 52897.6242 EELEC = -485588.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 244837.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318123.9354 EKtot = 78070.8998 EPtot = -396194.8353 BOND = 1367.4477 ANGLE = 3710.6542 DIHED = 5342.4337 1-4 NB = 1751.4535 1-4 EEL = 24394.6996 VDWAALS = 52425.9618 EELEC = -485187.4858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 244838.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318123.5364 EKtot = 78098.0700 EPtot = -396221.6065 BOND = 1356.6945 ANGLE = 3599.3801 DIHED = 5361.5718 1-4 NB = 1801.9806 1-4 EEL = 24373.9118 VDWAALS = 52536.7251 EELEC = -485251.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 244839.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318124.3481 EKtot = 78277.0852 EPtot = -396401.4332 BOND = 1377.5876 ANGLE = 3672.5785 DIHED = 5370.8734 1-4 NB = 1770.5571 1-4 EEL = 24332.1208 VDWAALS = 52296.1663 EELEC = -485221.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6123E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 244840.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318122.6707 EKtot = 78180.0010 EPtot = -396302.6717 BOND = 1392.0493 ANGLE = 3753.0830 DIHED = 5340.6414 1-4 NB = 1793.4344 1-4 EEL = 24400.9715 VDWAALS = 52790.5276 EELEC = -485773.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 244841.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318123.4706 EKtot = 78026.8281 EPtot = -396150.2987 BOND = 1358.5032 ANGLE = 3696.7985 DIHED = 5374.3062 1-4 NB = 1782.8865 1-4 EEL = 24391.7539 VDWAALS = 52448.0730 EELEC = -485202.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 244842.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318122.1592 EKtot = 78043.5069 EPtot = -396165.6661 BOND = 1405.0841 ANGLE = 3726.9494 DIHED = 5327.3503 1-4 NB = 1772.7038 1-4 EEL = 24348.8004 VDWAALS = 53111.2180 EELEC = -485857.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 244843.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318123.1158 EKtot = 77930.0845 EPtot = -396053.2003 BOND = 1362.6431 ANGLE = 3645.2466 DIHED = 5378.0838 1-4 NB = 1800.8019 1-4 EEL = 24395.6721 VDWAALS = 52531.4332 EELEC = -485167.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 244844.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318122.8828 EKtot = 78116.9371 EPtot = -396239.8200 BOND = 1406.7176 ANGLE = 3712.3896 DIHED = 5373.8433 1-4 NB = 1784.3687 1-4 EEL = 24283.8245 VDWAALS = 52547.1153 EELEC = -485348.0790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 244845.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318120.8728 EKtot = 77808.9606 EPtot = -395929.8334 BOND = 1383.3322 ANGLE = 3769.9102 DIHED = 5368.8951 1-4 NB = 1770.1619 1-4 EEL = 24374.4277 VDWAALS = 52546.0953 EELEC = -485142.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 244846.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318123.2228 EKtot = 78140.6609 EPtot = -396263.8837 BOND = 1415.9564 ANGLE = 3692.7908 DIHED = 5372.3633 1-4 NB = 1788.3939 1-4 EEL = 24380.7794 VDWAALS = 52273.6929 EELEC = -485187.8604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 244847.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318124.0069 EKtot = 78308.0762 EPtot = -396432.0831 BOND = 1403.6441 ANGLE = 3649.7181 DIHED = 5397.9663 1-4 NB = 1779.6096 1-4 EEL = 24365.1683 VDWAALS = 52355.1983 EELEC = -485383.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 244848.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318122.4058 EKtot = 78112.5413 EPtot = -396234.9471 BOND = 1416.2359 ANGLE = 3695.5271 DIHED = 5396.7048 1-4 NB = 1787.4705 1-4 EEL = 24397.8182 VDWAALS = 52344.4116 EELEC = -485273.1151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 244849.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318123.6273 EKtot = 78371.5597 EPtot = -396495.1870 BOND = 1446.6699 ANGLE = 3652.7671 DIHED = 5384.1502 1-4 NB = 1788.6361 1-4 EEL = 24363.6058 VDWAALS = 52546.4495 EELEC = -485677.4656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 244850.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318126.3534 EKtot = 78406.0684 EPtot = -396532.4219 BOND = 1357.5397 ANGLE = 3678.5573 DIHED = 5362.3589 1-4 NB = 1770.6782 1-4 EEL = 24363.2760 VDWAALS = 52750.6217 EELEC = -485815.4535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 244851.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318122.7476 EKtot = 78231.5713 EPtot = -396354.3189 BOND = 1456.8630 ANGLE = 3655.6919 DIHED = 5337.0595 1-4 NB = 1756.3418 1-4 EEL = 24368.0865 VDWAALS = 52802.8035 EELEC = -485731.1650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 244852.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318122.3020 EKtot = 77949.2735 EPtot = -396071.5755 BOND = 1406.0197 ANGLE = 3742.9451 DIHED = 5386.0255 1-4 NB = 1758.0123 1-4 EEL = 24369.2102 VDWAALS = 51955.7477 EELEC = -484689.5359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 244853.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318125.3426 EKtot = 78180.6755 EPtot = -396306.0180 BOND = 1385.5918 ANGLE = 3657.2575 DIHED = 5345.5441 1-4 NB = 1789.4874 1-4 EEL = 24424.8479 VDWAALS = 52187.6113 EELEC = -485096.3581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 244854.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318124.0957 EKtot = 78454.6700 EPtot = -396578.7656 BOND = 1396.9802 ANGLE = 3664.7533 DIHED = 5402.9557 1-4 NB = 1775.9872 1-4 EEL = 24387.2731 VDWAALS = 52856.1044 EELEC = -486062.8195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 244855.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318123.8676 EKtot = 78554.8046 EPtot = -396678.6723 BOND = 1399.2828 ANGLE = 3731.6520 DIHED = 5338.9990 1-4 NB = 1764.8580 1-4 EEL = 24364.5685 VDWAALS = 52401.1993 EELEC = -485679.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 244856.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318123.7613 EKtot = 78446.4646 EPtot = -396570.2259 BOND = 1402.3271 ANGLE = 3700.7755 DIHED = 5383.2609 1-4 NB = 1780.6946 1-4 EEL = 24433.9700 VDWAALS = 52316.2480 EELEC = -485587.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 244857.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318123.2522 EKtot = 78219.9499 EPtot = -396343.2021 BOND = 1386.4524 ANGLE = 3681.9474 DIHED = 5378.8212 1-4 NB = 1779.3861 1-4 EEL = 24328.3253 VDWAALS = 52441.8808 EELEC = -485340.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 244858.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318122.1085 EKtot = 77943.4666 EPtot = -396065.5751 BOND = 1403.9100 ANGLE = 3670.9515 DIHED = 5406.8469 1-4 NB = 1765.4590 1-4 EEL = 24407.1488 VDWAALS = 52636.6913 EELEC = -485356.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 244859.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318121.3451 EKtot = 78078.8156 EPtot = -396200.1607 BOND = 1424.5536 ANGLE = 3718.7134 DIHED = 5355.4222 1-4 NB = 1765.9345 1-4 EEL = 24372.4345 VDWAALS = 52192.5474 EELEC = -485029.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 244860.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318122.3663 EKtot = 78079.6912 EPtot = -396202.0574 BOND = 1387.7931 ANGLE = 3603.9193 DIHED = 5393.1732 1-4 NB = 1817.8932 1-4 EEL = 24430.4325 VDWAALS = 52148.4215 EELEC = -484983.6903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 244861.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318125.0723 EKtot = 78287.8688 EPtot = -396412.9412 BOND = 1351.9094 ANGLE = 3626.2907 DIHED = 5394.9077 1-4 NB = 1820.6399 1-4 EEL = 24426.0968 VDWAALS = 52805.5798 EELEC = -485838.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 244862.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318122.8831 EKtot = 78229.0191 EPtot = -396351.9022 BOND = 1406.1331 ANGLE = 3662.6263 DIHED = 5382.6001 1-4 NB = 1796.9759 1-4 EEL = 24385.5846 VDWAALS = 52390.8756 EELEC = -485376.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 244863.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318122.8999 EKtot = 78132.0882 EPtot = -396254.9881 BOND = 1378.9291 ANGLE = 3698.5154 DIHED = 5340.7424 1-4 NB = 1783.1034 1-4 EEL = 24410.3315 VDWAALS = 52802.9422 EELEC = -485669.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 244864.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318120.7364 EKtot = 77803.6557 EPtot = -395924.3921 BOND = 1414.7639 ANGLE = 3645.4494 DIHED = 5406.9974 1-4 NB = 1767.8770 1-4 EEL = 24433.7579 VDWAALS = 53002.8873 EELEC = -485596.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5560E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 244865.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318122.8157 EKtot = 78359.1035 EPtot = -396481.9192 BOND = 1392.3654 ANGLE = 3699.1702 DIHED = 5365.2537 1-4 NB = 1782.3560 1-4 EEL = 24442.1125 VDWAALS = 52335.1117 EELEC = -485498.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 244866.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318123.3435 EKtot = 78024.7046 EPtot = -396148.0481 BOND = 1395.1910 ANGLE = 3621.3088 DIHED = 5408.0270 1-4 NB = 1808.1077 1-4 EEL = 24450.3534 VDWAALS = 52601.3477 EELEC = -485432.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 244867.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318122.2250 EKtot = 77956.8542 EPtot = -396079.0792 BOND = 1389.4417 ANGLE = 3632.2834 DIHED = 5387.3522 1-4 NB = 1800.7246 1-4 EEL = 24388.8702 VDWAALS = 52079.9202 EELEC = -484757.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 244868.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318124.0274 EKtot = 78206.5695 EPtot = -396330.5969 BOND = 1336.5086 ANGLE = 3697.6286 DIHED = 5402.9183 1-4 NB = 1765.3389 1-4 EEL = 24440.7704 VDWAALS = 51940.3363 EELEC = -484914.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 244869.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318122.8789 EKtot = 78244.8248 EPtot = -396367.7037 BOND = 1421.7493 ANGLE = 3693.3758 DIHED = 5414.6555 1-4 NB = 1787.9539 1-4 EEL = 24401.3397 VDWAALS = 52795.7048 EELEC = -485882.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 244870.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318122.5388 EKtot = 77922.0442 EPtot = -396044.5830 BOND = 1380.6383 ANGLE = 3734.4461 DIHED = 5413.8975 1-4 NB = 1795.5741 1-4 EEL = 24354.6930 VDWAALS = 52600.0890 EELEC = -485323.9210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 244871.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318122.9652 EKtot = 77912.4870 EPtot = -396035.4522 BOND = 1388.1404 ANGLE = 3717.3979 DIHED = 5384.3331 1-4 NB = 1798.5316 1-4 EEL = 24387.1696 VDWAALS = 52259.9481 EELEC = -484970.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 244872.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318122.7420 EKtot = 77895.1517 EPtot = -396017.8936 BOND = 1443.3838 ANGLE = 3659.0461 DIHED = 5359.8671 1-4 NB = 1754.8674 1-4 EEL = 24374.2249 VDWAALS = 51812.9382 EELEC = -484422.2211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 244873.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318121.7212 EKtot = 77898.5808 EPtot = -396020.3020 BOND = 1366.6465 ANGLE = 3659.2558 DIHED = 5331.8753 1-4 NB = 1795.6936 1-4 EEL = 24502.7799 VDWAALS = 51764.7453 EELEC = -484441.2985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 244874.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318123.2955 EKtot = 78327.1200 EPtot = -396450.4155 BOND = 1339.2742 ANGLE = 3771.7576 DIHED = 5373.7188 1-4 NB = 1790.1972 1-4 EEL = 24497.2754 VDWAALS = 51989.7037 EELEC = -485212.3424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 244875.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318122.9970 EKtot = 77903.3264 EPtot = -396026.3234 BOND = 1361.0970 ANGLE = 3719.8898 DIHED = 5407.4961 1-4 NB = 1793.1437 1-4 EEL = 24388.9080 VDWAALS = 52545.2708 EELEC = -485242.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 244876.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318122.9116 EKtot = 78162.5116 EPtot = -396285.4232 BOND = 1365.2115 ANGLE = 3651.2544 DIHED = 5368.1245 1-4 NB = 1789.4509 1-4 EEL = 24399.7926 VDWAALS = 52883.0583 EELEC = -485742.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 244877.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318121.8935 EKtot = 78219.9504 EPtot = -396341.8438 BOND = 1358.7329 ANGLE = 3743.7512 DIHED = 5412.9178 1-4 NB = 1777.6716 1-4 EEL = 24388.1088 VDWAALS = 52513.8269 EELEC = -485536.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 244878.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318122.1872 EKtot = 78166.8935 EPtot = -396289.0807 BOND = 1370.8591 ANGLE = 3662.0329 DIHED = 5373.4529 1-4 NB = 1771.0567 1-4 EEL = 24366.7222 VDWAALS = 52576.7252 EELEC = -485409.9296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 244879.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318123.3583 EKtot = 77923.9194 EPtot = -396047.2777 BOND = 1375.8797 ANGLE = 3609.3871 DIHED = 5381.4850 1-4 NB = 1791.0944 1-4 EEL = 24362.7854 VDWAALS = 52220.0141 EELEC = -484787.9233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 244880.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318120.8576 EKtot = 78023.1612 EPtot = -396144.0188 BOND = 1445.3175 ANGLE = 3671.6143 DIHED = 5370.8498 1-4 NB = 1783.7185 1-4 EEL = 24342.9473 VDWAALS = 51977.6912 EELEC = -484736.1574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 244881.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318123.5732 EKtot = 78251.5339 EPtot = -396375.1071 BOND = 1423.1499 ANGLE = 3671.1906 DIHED = 5379.0035 1-4 NB = 1805.8295 1-4 EEL = 24357.1513 VDWAALS = 52736.4343 EELEC = -485747.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6637E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 244882.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318123.8140 EKtot = 78388.2626 EPtot = -396512.0767 BOND = 1366.2628 ANGLE = 3705.2577 DIHED = 5326.7923 1-4 NB = 1819.0741 1-4 EEL = 24329.1434 VDWAALS = 52056.2408 EELEC = -485114.8477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 244883.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318124.3953 EKtot = 78311.1934 EPtot = -396435.5887 BOND = 1340.8302 ANGLE = 3679.9917 DIHED = 5344.7663 1-4 NB = 1824.8119 1-4 EEL = 24439.7173 VDWAALS = 52350.7722 EELEC = -485416.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 244884.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318122.2635 EKtot = 77923.4524 EPtot = -396045.7160 BOND = 1399.3452 ANGLE = 3679.6593 DIHED = 5414.1269 1-4 NB = 1749.9460 1-4 EEL = 24290.0699 VDWAALS = 52017.0367 EELEC = -484595.8999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 244885.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318122.7758 EKtot = 77886.1186 EPtot = -396008.8943 BOND = 1429.9051 ANGLE = 3672.5862 DIHED = 5336.3271 1-4 NB = 1797.2812 1-4 EEL = 24363.5640 VDWAALS = 52631.0185 EELEC = -485239.5764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 244886.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318123.6004 EKtot = 78221.9272 EPtot = -396345.5275 BOND = 1346.7272 ANGLE = 3741.7178 DIHED = 5367.2067 1-4 NB = 1778.7066 1-4 EEL = 24390.9303 VDWAALS = 52817.4326 EELEC = -485788.2488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 244887.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318122.9431 EKtot = 78001.1648 EPtot = -396124.1079 BOND = 1410.9798 ANGLE = 3686.1759 DIHED = 5353.6556 1-4 NB = 1798.8432 1-4 EEL = 24426.4122 VDWAALS = 52080.9741 EELEC = -484881.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 244888.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318123.8852 EKtot = 78111.4461 EPtot = -396235.3313 BOND = 1370.3183 ANGLE = 3680.9423 DIHED = 5324.6288 1-4 NB = 1813.4454 1-4 EEL = 24384.0400 VDWAALS = 52539.8427 EELEC = -485348.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 244889.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318124.4003 EKtot = 78162.5381 EPtot = -396286.9384 BOND = 1348.6700 ANGLE = 3677.5070 DIHED = 5342.3608 1-4 NB = 1758.8600 1-4 EEL = 24370.5380 VDWAALS = 52390.9041 EELEC = -485175.7782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 244890.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318124.5791 EKtot = 78571.4701 EPtot = -396696.0492 BOND = 1372.6811 ANGLE = 3703.0855 DIHED = 5346.9956 1-4 NB = 1778.5456 1-4 EEL = 24378.6011 VDWAALS = 52376.7827 EELEC = -485652.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 244891.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318121.6170 EKtot = 78017.4834 EPtot = -396139.1004 BOND = 1430.3606 ANGLE = 3695.4495 DIHED = 5346.4001 1-4 NB = 1794.6272 1-4 EEL = 24372.4467 VDWAALS = 52635.7195 EELEC = -485414.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 244892.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318124.1226 EKtot = 78030.3988 EPtot = -396154.5214 BOND = 1415.1815 ANGLE = 3652.0954 DIHED = 5352.3991 1-4 NB = 1774.5534 1-4 EEL = 24408.3015 VDWAALS = 52607.4607 EELEC = -485364.5130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 244893.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318123.3827 EKtot = 78467.6573 EPtot = -396591.0400 BOND = 1380.5660 ANGLE = 3727.6096 DIHED = 5367.0701 1-4 NB = 1791.9858 1-4 EEL = 24347.4677 VDWAALS = 52538.6626 EELEC = -485744.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 244894.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318124.6711 EKtot = 78147.7351 EPtot = -396272.4062 BOND = 1432.3507 ANGLE = 3660.7877 DIHED = 5342.8499 1-4 NB = 1797.9092 1-4 EEL = 24352.7941 VDWAALS = 52582.9669 EELEC = -485442.0648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 244895.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318124.6266 EKtot = 78186.6043 EPtot = -396311.2309 BOND = 1468.5838 ANGLE = 3688.7804 DIHED = 5401.6864 1-4 NB = 1771.0967 1-4 EEL = 24394.4961 VDWAALS = 52981.9478 EELEC = -486017.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 244896.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318124.7005 EKtot = 78165.7825 EPtot = -396290.4829 BOND = 1389.6349 ANGLE = 3746.7120 DIHED = 5349.8867 1-4 NB = 1779.6728 1-4 EEL = 24405.1658 VDWAALS = 51914.3077 EELEC = -484875.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7101E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 244897.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318123.8919 EKtot = 77997.5476 EPtot = -396121.4395 BOND = 1386.9342 ANGLE = 3750.2299 DIHED = 5353.4044 1-4 NB = 1796.0607 1-4 EEL = 24376.6886 VDWAALS = 52815.1534 EELEC = -485599.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 244898.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318125.4151 EKtot = 78333.3301 EPtot = -396458.7452 BOND = 1419.5510 ANGLE = 3712.6262 DIHED = 5365.2746 1-4 NB = 1811.7842 1-4 EEL = 24362.6128 VDWAALS = 52221.1365 EELEC = -485351.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 244899.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318123.7411 EKtot = 78098.5878 EPtot = -396222.3290 BOND = 1467.2077 ANGLE = 3733.7755 DIHED = 5322.3294 1-4 NB = 1765.7319 1-4 EEL = 24404.0041 VDWAALS = 52854.4705 EELEC = -485769.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 244900.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318123.2908 EKtot = 78191.1120 EPtot = -396314.4028 BOND = 1396.2186 ANGLE = 3649.1392 DIHED = 5379.5719 1-4 NB = 1795.9519 1-4 EEL = 24427.0167 VDWAALS = 52257.4143 EELEC = -485219.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 244901.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -318124.2567 EKtot = 78527.1723 EPtot = -396651.4289 BOND = 1386.8137 ANGLE = 3800.3256 DIHED = 5390.5991 1-4 NB = 1756.2837 1-4 EEL = 24399.5422 VDWAALS = 52474.5718 EELEC = -485859.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 244902.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318124.2060 EKtot = 78247.5327 EPtot = -396371.7387 BOND = 1431.2469 ANGLE = 3706.8922 DIHED = 5390.0127 1-4 NB = 1799.8361 1-4 EEL = 24303.9366 VDWAALS = 52146.5925 EELEC = -485150.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9685E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 244903.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318124.2598 EKtot = 77952.6845 EPtot = -396076.9442 BOND = 1410.2918 ANGLE = 3700.0563 DIHED = 5376.2156 1-4 NB = 1791.6275 1-4 EEL = 24404.6181 VDWAALS = 52266.3060 EELEC = -485026.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 244904.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318123.2691 EKtot = 78031.8198 EPtot = -396155.0889 BOND = 1373.5047 ANGLE = 3783.3418 DIHED = 5354.4780 1-4 NB = 1803.2926 1-4 EEL = 24350.3743 VDWAALS = 52309.5020 EELEC = -485129.5824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 244905.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318122.9638 EKtot = 77939.0771 EPtot = -396062.0409 BOND = 1454.8522 ANGLE = 3745.1884 DIHED = 5359.9638 1-4 NB = 1774.6134 1-4 EEL = 24359.8325 VDWAALS = 52797.8092 EELEC = -485554.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 244906.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318123.4711 EKtot = 78418.9120 EPtot = -396542.3831 BOND = 1422.3106 ANGLE = 3693.2467 DIHED = 5368.1282 1-4 NB = 1785.3080 1-4 EEL = 24328.0084 VDWAALS = 52976.8998 EELEC = -486116.2849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5231E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 244907.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318123.6150 EKtot = 77994.7441 EPtot = -396118.3591 BOND = 1396.0938 ANGLE = 3726.4560 DIHED = 5404.2324 1-4 NB = 1796.8690 1-4 EEL = 24463.9634 VDWAALS = 52348.9098 EELEC = -485254.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 244908.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318123.9265 EKtot = 78056.8416 EPtot = -396180.7681 BOND = 1430.7483 ANGLE = 3677.0583 DIHED = 5336.6380 1-4 NB = 1809.7005 1-4 EEL = 24341.8479 VDWAALS = 52276.8392 EELEC = -485053.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 244909.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318124.0033 EKtot = 78118.0716 EPtot = -396242.0749 BOND = 1417.3789 ANGLE = 3674.9112 DIHED = 5350.2918 1-4 NB = 1802.4787 1-4 EEL = 24360.2990 VDWAALS = 52807.6653 EELEC = -485655.0999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 244910.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318123.4784 EKtot = 77893.1062 EPtot = -396016.5845 BOND = 1366.0071 ANGLE = 3793.2549 DIHED = 5343.7145 1-4 NB = 1807.1275 1-4 EEL = 24341.3178 VDWAALS = 52252.5589 EELEC = -484920.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 244911.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318124.6084 EKtot = 78311.0791 EPtot = -396435.6874 BOND = 1408.2059 ANGLE = 3657.2197 DIHED = 5353.5960 1-4 NB = 1812.4982 1-4 EEL = 24405.0564 VDWAALS = 52197.2046 EELEC = -485269.4681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 244912.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318123.7906 EKtot = 78060.6084 EPtot = -396184.3990 BOND = 1382.1852 ANGLE = 3624.3624 DIHED = 5340.9675 1-4 NB = 1807.7041 1-4 EEL = 24444.7646 VDWAALS = 52663.5591 EELEC = -485447.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 244913.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318122.1882 EKtot = 78034.2029 EPtot = -396156.3912 BOND = 1345.4043 ANGLE = 3711.4920 DIHED = 5340.1586 1-4 NB = 1787.6003 1-4 EEL = 24443.3885 VDWAALS = 52184.4083 EELEC = -484968.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 244914.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318124.2938 EKtot = 78131.6993 EPtot = -396255.9931 BOND = 1458.9743 ANGLE = 3653.7566 DIHED = 5355.9403 1-4 NB = 1768.1660 1-4 EEL = 24388.2917 VDWAALS = 52404.0955 EELEC = -485285.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 244915.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318123.6181 EKtot = 77956.6457 EPtot = -396080.2639 BOND = 1366.2097 ANGLE = 3718.4596 DIHED = 5374.3324 1-4 NB = 1813.5823 1-4 EEL = 24379.2993 VDWAALS = 52341.8578 EELEC = -485074.0049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 244916.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318123.1193 EKtot = 78125.5246 EPtot = -396248.6439 BOND = 1409.7282 ANGLE = 3721.6557 DIHED = 5375.3556 1-4 NB = 1773.2522 1-4 EEL = 24338.9848 VDWAALS = 52646.3827 EELEC = -485514.0031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 244917.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318122.5471 EKtot = 77956.5313 EPtot = -396079.0784 BOND = 1418.1090 ANGLE = 3771.8770 DIHED = 5328.2441 1-4 NB = 1810.7022 1-4 EEL = 24327.7526 VDWAALS = 52472.3210 EELEC = -485208.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 244918.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318123.8156 EKtot = 78437.4328 EPtot = -396561.2484 BOND = 1384.0013 ANGLE = 3686.2201 DIHED = 5365.8451 1-4 NB = 1798.4228 1-4 EEL = 24386.9864 VDWAALS = 51961.2907 EELEC = -485144.0148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 244919.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318122.2061 EKtot = 78323.1099 EPtot = -396445.3160 BOND = 1409.7043 ANGLE = 3760.6324 DIHED = 5367.6115 1-4 NB = 1793.0908 1-4 EEL = 24412.4005 VDWAALS = 52263.9313 EELEC = -485452.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 244920.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318122.4518 EKtot = 78430.7668 EPtot = -396553.2186 BOND = 1418.4737 ANGLE = 3795.7838 DIHED = 5338.6347 1-4 NB = 1813.3715 1-4 EEL = 24371.3879 VDWAALS = 52183.5978 EELEC = -485474.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 244921.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318123.1884 EKtot = 78069.4495 EPtot = -396192.6380 BOND = 1441.5555 ANGLE = 3736.7096 DIHED = 5414.2108 1-4 NB = 1773.0295 1-4 EEL = 24429.5953 VDWAALS = 52249.4309 EELEC = -485237.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 244922.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318123.8081 EKtot = 78549.6009 EPtot = -396673.4090 BOND = 1416.7676 ANGLE = 3684.3294 DIHED = 5366.9339 1-4 NB = 1771.8647 1-4 EEL = 24388.8335 VDWAALS = 52731.1985 EELEC = -486033.3367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 244923.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318122.8082 EKtot = 78039.0763 EPtot = -396161.8846 BOND = 1381.0528 ANGLE = 3769.2410 DIHED = 5381.0847 1-4 NB = 1773.3374 1-4 EEL = 24346.0097 VDWAALS = 52831.3904 EELEC = -485644.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 244924.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318123.5136 EKtot = 78221.8489 EPtot = -396345.3624 BOND = 1410.9119 ANGLE = 3646.8776 DIHED = 5355.3427 1-4 NB = 1754.3626 1-4 EEL = 24386.8190 VDWAALS = 52839.4941 EELEC = -485739.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 244925.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318125.1178 EKtot = 78099.1221 EPtot = -396224.2399 BOND = 1356.3702 ANGLE = 3735.4745 DIHED = 5406.6260 1-4 NB = 1792.7305 1-4 EEL = 24418.0059 VDWAALS = 52245.7482 EELEC = -485179.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 244926.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318121.7804 EKtot = 78161.8269 EPtot = -396283.6073 BOND = 1410.1566 ANGLE = 3727.7314 DIHED = 5400.5153 1-4 NB = 1785.6381 1-4 EEL = 24344.8788 VDWAALS = 52553.3105 EELEC = -485505.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 244927.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318123.0508 EKtot = 78093.7676 EPtot = -396216.8184 BOND = 1401.3641 ANGLE = 3684.1676 DIHED = 5360.0654 1-4 NB = 1797.4702 1-4 EEL = 24375.3271 VDWAALS = 52398.3520 EELEC = -485233.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 244928.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318124.2082 EKtot = 78192.7580 EPtot = -396316.9662 BOND = 1403.0186 ANGLE = 3730.8144 DIHED = 5345.6302 1-4 NB = 1785.6128 1-4 EEL = 24377.0890 VDWAALS = 52364.5558 EELEC = -485323.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2659E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 244929.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318123.3732 EKtot = 77896.2836 EPtot = -396019.6567 BOND = 1359.0857 ANGLE = 3704.8974 DIHED = 5368.0459 1-4 NB = 1813.7673 1-4 EEL = 24440.5252 VDWAALS = 52659.4678 EELEC = -485365.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 244930.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318122.1694 EKtot = 78130.8106 EPtot = -396252.9800 BOND = 1420.4092 ANGLE = 3665.0080 DIHED = 5365.2488 1-4 NB = 1769.7908 1-4 EEL = 24396.2455 VDWAALS = 52278.4064 EELEC = -485148.0886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 244931.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318122.5493 EKtot = 77859.5594 EPtot = -395982.1087 BOND = 1390.3976 ANGLE = 3741.9956 DIHED = 5362.3435 1-4 NB = 1800.7655 1-4 EEL = 24479.9410 VDWAALS = 52366.0905 EELEC = -485123.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 244932.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318122.6646 EKtot = 78191.2455 EPtot = -396313.9100 BOND = 1428.5081 ANGLE = 3714.9629 DIHED = 5372.8348 1-4 NB = 1784.6291 1-4 EEL = 24410.4313 VDWAALS = 52541.5115 EELEC = -485566.7878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 244933.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318123.9509 EKtot = 78227.8032 EPtot = -396351.7540 BOND = 1413.7535 ANGLE = 3688.8048 DIHED = 5355.1381 1-4 NB = 1756.0715 1-4 EEL = 24388.9376 VDWAALS = 52087.6021 EELEC = -485042.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 244934.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318124.0708 EKtot = 78061.6583 EPtot = -396185.7291 BOND = 1418.5228 ANGLE = 3709.0056 DIHED = 5369.2644 1-4 NB = 1795.8357 1-4 EEL = 24398.7888 VDWAALS = 52582.9903 EELEC = -485460.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 244935.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318122.2262 EKtot = 78198.9103 EPtot = -396321.1365 BOND = 1402.3726 ANGLE = 3689.6963 DIHED = 5410.6959 1-4 NB = 1790.2282 1-4 EEL = 24430.6157 VDWAALS = 52079.3689 EELEC = -485124.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 244936.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318123.4409 EKtot = 78537.9018 EPtot = -396661.3427 BOND = 1425.8749 ANGLE = 3712.0078 DIHED = 5400.1588 1-4 NB = 1777.2850 1-4 EEL = 24303.2053 VDWAALS = 52365.8146 EELEC = -485645.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 244937.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318122.0687 EKtot = 77790.6629 EPtot = -395912.7316 BOND = 1468.6837 ANGLE = 3750.6643 DIHED = 5346.7077 1-4 NB = 1787.3949 1-4 EEL = 24301.0349 VDWAALS = 52381.4680 EELEC = -484948.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 244938.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318123.8200 EKtot = 78019.8198 EPtot = -396143.6398 BOND = 1363.4503 ANGLE = 3633.7727 DIHED = 5411.0013 1-4 NB = 1796.5965 1-4 EEL = 24374.1961 VDWAALS = 52588.5907 EELEC = -485311.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 244939.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -318123.9946 EKtot = 78545.1611 EPtot = -396669.1556 BOND = 1335.8206 ANGLE = 3706.2300 DIHED = 5409.6186 1-4 NB = 1756.4445 1-4 EEL = 24386.7921 VDWAALS = 52066.4690 EELEC = -485330.5304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 244940.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318123.6841 EKtot = 78312.2309 EPtot = -396435.9149 BOND = 1421.7113 ANGLE = 3709.1390 DIHED = 5382.4995 1-4 NB = 1798.0292 1-4 EEL = 24377.5098 VDWAALS = 52706.4969 EELEC = -485831.3005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 244941.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318122.3625 EKtot = 78127.6666 EPtot = -396250.0291 BOND = 1418.6965 ANGLE = 3707.5450 DIHED = 5338.0775 1-4 NB = 1775.0047 1-4 EEL = 24357.0050 VDWAALS = 52700.4453 EELEC = -485546.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 244942.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318121.4657 EKtot = 78121.7437 EPtot = -396243.2094 BOND = 1421.2413 ANGLE = 3741.4840 DIHED = 5386.1190 1-4 NB = 1762.6978 1-4 EEL = 24381.5869 VDWAALS = 52919.0280 EELEC = -485855.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 244943.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318121.7451 EKtot = 78104.4546 EPtot = -396226.1997 BOND = 1417.4274 ANGLE = 3766.0301 DIHED = 5422.7341 1-4 NB = 1760.6349 1-4 EEL = 24397.3380 VDWAALS = 52474.4849 EELEC = -485464.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 244944.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318124.0530 EKtot = 78178.1039 EPtot = -396302.1569 BOND = 1343.3012 ANGLE = 3750.4624 DIHED = 5364.3029 1-4 NB = 1803.0018 1-4 EEL = 24410.4455 VDWAALS = 52417.4358 EELEC = -485391.1063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 244945.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318123.2570 EKtot = 78220.2126 EPtot = -396343.4696 BOND = 1396.2583 ANGLE = 3677.5879 DIHED = 5383.8561 1-4 NB = 1789.9335 1-4 EEL = 24369.7631 VDWAALS = 52152.3637 EELEC = -485113.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 244946.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318123.2954 EKtot = 77930.7007 EPtot = -396053.9961 BOND = 1373.0459 ANGLE = 3698.9293 DIHED = 5389.0865 1-4 NB = 1773.5165 1-4 EEL = 24408.8921 VDWAALS = 52407.4499 EELEC = -485104.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 244947.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318122.2566 EKtot = 77931.6603 EPtot = -396053.9168 BOND = 1388.5260 ANGLE = 3724.5666 DIHED = 5365.8567 1-4 NB = 1794.5858 1-4 EEL = 24352.0061 VDWAALS = 52392.3061 EELEC = -485071.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3689E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 244948.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318122.3642 EKtot = 78142.8581 EPtot = -396265.2223 BOND = 1368.7958 ANGLE = 3682.8727 DIHED = 5361.6111 1-4 NB = 1781.7312 1-4 EEL = 24455.2610 VDWAALS = 52273.8829 EELEC = -485189.3771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 244949.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318121.9322 EKtot = 78257.7808 EPtot = -396379.7130 BOND = 1370.6612 ANGLE = 3686.3232 DIHED = 5352.0973 1-4 NB = 1768.8743 1-4 EEL = 24407.4864 VDWAALS = 52407.2946 EELEC = -485372.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 244950.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318123.0130 EKtot = 78179.4667 EPtot = -396302.4797 BOND = 1358.5663 ANGLE = 3688.1474 DIHED = 5371.9613 1-4 NB = 1798.6116 1-4 EEL = 24426.7881 VDWAALS = 52569.4345 EELEC = -485515.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 244951.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318122.1425 EKtot = 77921.4650 EPtot = -396043.6075 BOND = 1375.8533 ANGLE = 3770.2438 DIHED = 5342.0886 1-4 NB = 1797.8749 1-4 EEL = 24422.4256 VDWAALS = 52744.5799 EELEC = -485496.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 244952.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318122.3846 EKtot = 78075.2524 EPtot = -396197.6370 BOND = 1339.0709 ANGLE = 3761.8127 DIHED = 5333.0954 1-4 NB = 1812.2553 1-4 EEL = 24328.4713 VDWAALS = 52663.6107 EELEC = -485435.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 244953.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318122.3118 EKtot = 77875.0392 EPtot = -395997.3510 BOND = 1390.9659 ANGLE = 3714.9370 DIHED = 5350.8204 1-4 NB = 1817.8191 1-4 EEL = 24328.4192 VDWAALS = 52065.3663 EELEC = -484665.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 244954.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318121.8232 EKtot = 78199.9983 EPtot = -396321.8215 BOND = 1424.3354 ANGLE = 3693.1850 DIHED = 5389.7253 1-4 NB = 1786.5010 1-4 EEL = 24424.2080 VDWAALS = 52298.0986 EELEC = -485337.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 244955.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318123.3062 EKtot = 78125.0319 EPtot = -396248.3381 BOND = 1377.8944 ANGLE = 3741.5789 DIHED = 5368.4557 1-4 NB = 1763.6234 1-4 EEL = 24373.3493 VDWAALS = 52389.6076 EELEC = -485262.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 244956.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318121.5570 EKtot = 77968.7758 EPtot = -396090.3328 BOND = 1439.4014 ANGLE = 3715.3464 DIHED = 5368.9635 1-4 NB = 1796.1900 1-4 EEL = 24342.7658 VDWAALS = 52632.8141 EELEC = -485385.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9951E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 244957.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318121.4038 EKtot = 77998.3844 EPtot = -396119.7883 BOND = 1403.8390 ANGLE = 3720.2497 DIHED = 5360.8476 1-4 NB = 1803.1971 1-4 EEL = 24360.2153 VDWAALS = 52548.9646 EELEC = -485317.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 244958.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318121.9002 EKtot = 78487.9460 EPtot = -396609.8462 BOND = 1408.7536 ANGLE = 3726.7344 DIHED = 5335.3953 1-4 NB = 1781.3011 1-4 EEL = 24351.2234 VDWAALS = 52404.6734 EELEC = -485617.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 244959.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318125.0546 EKtot = 78413.7712 EPtot = -396538.8259 BOND = 1400.1177 ANGLE = 3747.4488 DIHED = 5327.4200 1-4 NB = 1785.2494 1-4 EEL = 24366.4055 VDWAALS = 52270.2978 EELEC = -485435.7650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 244960.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318122.5818 EKtot = 77988.8414 EPtot = -396111.4232 BOND = 1417.1782 ANGLE = 3714.1142 DIHED = 5392.0581 1-4 NB = 1775.0799 1-4 EEL = 24352.0338 VDWAALS = 52440.0772 EELEC = -485201.9646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 244961.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318124.1522 EKtot = 78155.9587 EPtot = -396280.1110 BOND = 1420.2758 ANGLE = 3607.8831 DIHED = 5372.3465 1-4 NB = 1804.7350 1-4 EEL = 24394.8247 VDWAALS = 52287.9698 EELEC = -485168.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 244962.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318122.5704 EKtot = 77867.7705 EPtot = -395990.3409 BOND = 1383.3480 ANGLE = 3626.9983 DIHED = 5390.2698 1-4 NB = 1761.2458 1-4 EEL = 24376.2297 VDWAALS = 52251.8363 EELEC = -484780.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 244963.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318122.8839 EKtot = 78041.8877 EPtot = -396164.7716 BOND = 1388.2126 ANGLE = 3718.6063 DIHED = 5405.0941 1-4 NB = 1770.3626 1-4 EEL = 24338.1143 VDWAALS = 51764.6450 EELEC = -484549.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 244964.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318122.3150 EKtot = 77970.3918 EPtot = -396092.7068 BOND = 1377.4879 ANGLE = 3729.3414 DIHED = 5360.1567 1-4 NB = 1775.0932 1-4 EEL = 24333.2020 VDWAALS = 52276.3867 EELEC = -484944.3746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 244965.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318122.3524 EKtot = 77884.7461 EPtot = -396007.0985 BOND = 1464.9074 ANGLE = 3735.4892 DIHED = 5373.9698 1-4 NB = 1780.1962 1-4 EEL = 24298.1314 VDWAALS = 51916.6898 EELEC = -484576.4823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 244966.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318121.8854 EKtot = 78010.1552 EPtot = -396132.0406 BOND = 1390.5663 ANGLE = 3712.8546 DIHED = 5390.1842 1-4 NB = 1769.2238 1-4 EEL = 24378.7735 VDWAALS = 52225.0002 EELEC = -484998.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 244967.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318122.9560 EKtot = 78081.7351 EPtot = -396204.6911 BOND = 1408.5465 ANGLE = 3773.9687 DIHED = 5369.6905 1-4 NB = 1774.8928 1-4 EEL = 24352.4210 VDWAALS = 52459.5028 EELEC = -485343.7134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 244968.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318124.2693 EKtot = 77926.2671 EPtot = -396050.5364 BOND = 1408.2021 ANGLE = 3658.5094 DIHED = 5375.8860 1-4 NB = 1768.6599 1-4 EEL = 24352.4145 VDWAALS = 52404.1868 EELEC = -485018.3950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 244969.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318124.6527 EKtot = 78035.8192 EPtot = -396160.4718 BOND = 1417.2310 ANGLE = 3779.7719 DIHED = 5350.1503 1-4 NB = 1762.5690 1-4 EEL = 24338.6175 VDWAALS = 52324.7296 EELEC = -485133.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 244970.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318121.7964 EKtot = 77828.7649 EPtot = -395950.5613 BOND = 1400.6786 ANGLE = 3766.8279 DIHED = 5365.1738 1-4 NB = 1774.8590 1-4 EEL = 24282.8600 VDWAALS = 52296.5905 EELEC = -484837.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 244971.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318124.9065 EKtot = 78352.6130 EPtot = -396477.5195 BOND = 1377.9299 ANGLE = 3781.6013 DIHED = 5364.3715 1-4 NB = 1785.0076 1-4 EEL = 24411.4448 VDWAALS = 52556.0269 EELEC = -485753.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 244972.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318124.2075 EKtot = 78483.6769 EPtot = -396607.8845 BOND = 1424.3444 ANGLE = 3755.6148 DIHED = 5358.5005 1-4 NB = 1763.3922 1-4 EEL = 24313.3216 VDWAALS = 52504.6068 EELEC = -485727.6647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 244973.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318123.3224 EKtot = 78157.8363 EPtot = -396281.1587 BOND = 1422.5968 ANGLE = 3689.0518 DIHED = 5372.2598 1-4 NB = 1796.6729 1-4 EEL = 24385.3564 VDWAALS = 52703.8524 EELEC = -485650.9488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 244974.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318124.8699 EKtot = 78274.3259 EPtot = -396399.1958 BOND = 1443.9106 ANGLE = 3780.3221 DIHED = 5354.1293 1-4 NB = 1754.6596 1-4 EEL = 24360.3982 VDWAALS = 52907.4620 EELEC = -486000.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 244975.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318124.4467 EKtot = 78272.9321 EPtot = -396397.3788 BOND = 1352.2751 ANGLE = 3738.9109 DIHED = 5402.7998 1-4 NB = 1771.0047 1-4 EEL = 24333.7992 VDWAALS = 52316.6493 EELEC = -485312.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 244976.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318124.0181 EKtot = 78204.3028 EPtot = -396328.3210 BOND = 1414.6731 ANGLE = 3752.4842 DIHED = 5408.2567 1-4 NB = 1779.9944 1-4 EEL = 24330.5137 VDWAALS = 52425.8116 EELEC = -485440.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5682E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 244977.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318123.6837 EKtot = 78326.2001 EPtot = -396449.8838 BOND = 1407.9640 ANGLE = 3737.3954 DIHED = 5392.4741 1-4 NB = 1779.1089 1-4 EEL = 24342.7570 VDWAALS = 52428.5554 EELEC = -485538.1386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 244978.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318125.1531 EKtot = 77894.5554 EPtot = -396019.7085 BOND = 1334.3838 ANGLE = 3753.9938 DIHED = 5391.7755 1-4 NB = 1806.9126 1-4 EEL = 24396.2025 VDWAALS = 52810.7080 EELEC = -485513.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 244979.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318123.1442 EKtot = 78090.8037 EPtot = -396213.9480 BOND = 1421.3625 ANGLE = 3710.1726 DIHED = 5354.6175 1-4 NB = 1769.9442 1-4 EEL = 24320.3770 VDWAALS = 52435.1252 EELEC = -485225.5471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 244980.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318123.5307 EKtot = 78492.1338 EPtot = -396615.6644 BOND = 1419.2519 ANGLE = 3627.9170 DIHED = 5357.6156 1-4 NB = 1827.7947 1-4 EEL = 24357.3518 VDWAALS = 52479.9040 EELEC = -485685.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 244981.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318124.5689 EKtot = 77927.8145 EPtot = -396052.3834 BOND = 1353.8031 ANGLE = 3719.3414 DIHED = 5411.8129 1-4 NB = 1805.4706 1-4 EEL = 24397.8825 VDWAALS = 52299.4730 EELEC = -485040.1668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 244982.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318124.0833 EKtot = 78297.4683 EPtot = -396421.5515 BOND = 1425.8216 ANGLE = 3699.3467 DIHED = 5414.1097 1-4 NB = 1776.5954 1-4 EEL = 24338.7753 VDWAALS = 52740.9661 EELEC = -485817.1664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 244983.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318121.8276 EKtot = 78156.8724 EPtot = -396278.7000 BOND = 1362.6499 ANGLE = 3669.5883 DIHED = 5402.8176 1-4 NB = 1791.6391 1-4 EEL = 24357.4299 VDWAALS = 52757.5217 EELEC = -485620.3466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 244984.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318124.1287 EKtot = 78194.2881 EPtot = -396318.4167 BOND = 1393.5315 ANGLE = 3701.0293 DIHED = 5378.5728 1-4 NB = 1771.4840 1-4 EEL = 24387.7751 VDWAALS = 52271.1632 EELEC = -485221.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 244985.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318123.9923 EKtot = 78178.6246 EPtot = -396302.6170 BOND = 1368.5823 ANGLE = 3718.6190 DIHED = 5374.7121 1-4 NB = 1740.9353 1-4 EEL = 24362.4775 VDWAALS = 52614.3403 EELEC = -485482.2835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 244986.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318120.8087 EKtot = 77916.1296 EPtot = -396036.9383 BOND = 1383.8539 ANGLE = 3695.2238 DIHED = 5380.4600 1-4 NB = 1792.1831 1-4 EEL = 24398.2719 VDWAALS = 52714.9501 EELEC = -485401.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 244987.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318122.9941 EKtot = 77952.7857 EPtot = -396075.7798 BOND = 1351.7553 ANGLE = 3719.4105 DIHED = 5375.7211 1-4 NB = 1761.5255 1-4 EEL = 24388.3239 VDWAALS = 52613.9857 EELEC = -485286.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 244988.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318122.9257 EKtot = 77898.6310 EPtot = -396021.5568 BOND = 1402.5040 ANGLE = 3720.1498 DIHED = 5366.6750 1-4 NB = 1797.4592 1-4 EEL = 24308.9848 VDWAALS = 53095.6406 EELEC = -485712.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 244989.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318122.5036 EKtot = 78121.7946 EPtot = -396244.2982 BOND = 1418.3955 ANGLE = 3703.0752 DIHED = 5355.6618 1-4 NB = 1801.4865 1-4 EEL = 24325.8811 VDWAALS = 52481.9218 EELEC = -485330.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 244990.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318124.0423 EKtot = 78179.5559 EPtot = -396303.5982 BOND = 1377.8133 ANGLE = 3751.5669 DIHED = 5364.4980 1-4 NB = 1800.6414 1-4 EEL = 24339.2694 VDWAALS = 52086.8082 EELEC = -485024.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 244991.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318122.8623 EKtot = 78030.8336 EPtot = -396153.6959 BOND = 1372.7121 ANGLE = 3703.6792 DIHED = 5402.4349 1-4 NB = 1776.6710 1-4 EEL = 24346.1391 VDWAALS = 52024.0892 EELEC = -484779.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 244992.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318123.2668 EKtot = 77818.0536 EPtot = -395941.3204 BOND = 1357.3352 ANGLE = 3649.2876 DIHED = 5369.3359 1-4 NB = 1821.2446 1-4 EEL = 24446.7455 VDWAALS = 51969.9238 EELEC = -484555.1931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 244993.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318122.6152 EKtot = 78076.1510 EPtot = -396198.7662 BOND = 1334.3969 ANGLE = 3749.9509 DIHED = 5393.1045 1-4 NB = 1785.9851 1-4 EEL = 24378.2422 VDWAALS = 52373.1045 EELEC = -485213.5503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 244994.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318121.9212 EKtot = 77931.3572 EPtot = -396053.2784 BOND = 1433.7616 ANGLE = 3692.0185 DIHED = 5356.5971 1-4 NB = 1775.1280 1-4 EEL = 24346.8869 VDWAALS = 52236.9751 EELEC = -484894.6455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 244995.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318124.0668 EKtot = 78343.1317 EPtot = -396467.1984 BOND = 1419.8304 ANGLE = 3605.2362 DIHED = 5352.6643 1-4 NB = 1793.9812 1-4 EEL = 24349.5838 VDWAALS = 52600.0396 EELEC = -485588.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 244996.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318123.1490 EKtot = 77996.7382 EPtot = -396119.8872 BOND = 1371.0456 ANGLE = 3741.2350 DIHED = 5387.7583 1-4 NB = 1787.6046 1-4 EEL = 24400.4530 VDWAALS = 52047.4508 EELEC = -484855.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 244997.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318123.3654 EKtot = 78197.7485 EPtot = -396321.1139 BOND = 1391.4468 ANGLE = 3683.3698 DIHED = 5346.5492 1-4 NB = 1813.9343 1-4 EEL = 24435.8897 VDWAALS = 52604.1707 EELEC = -485596.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 244998.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318121.5806 EKtot = 78062.9893 EPtot = -396184.5699 BOND = 1423.5718 ANGLE = 3709.3104 DIHED = 5350.0470 1-4 NB = 1785.9028 1-4 EEL = 24330.4241 VDWAALS = 52581.5224 EELEC = -485365.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 244999.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318123.6036 EKtot = 78255.6183 EPtot = -396379.2219 BOND = 1417.4383 ANGLE = 3645.2728 DIHED = 5368.2605 1-4 NB = 1782.7033 1-4 EEL = 24338.5999 VDWAALS = 52904.0928 EELEC = -485835.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 245000.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318120.2932 EKtot = 77961.6957 EPtot = -396081.9889 BOND = 1426.8058 ANGLE = 3756.6958 DIHED = 5362.1862 1-4 NB = 1773.4448 1-4 EEL = 24338.0680 VDWAALS = 51756.9932 EELEC = -484496.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 245001.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318123.4254 EKtot = 78190.5254 EPtot = -396313.9509 BOND = 1410.7492 ANGLE = 3617.9807 DIHED = 5374.6203 1-4 NB = 1769.9823 1-4 EEL = 24312.2162 VDWAALS = 52381.8267 EELEC = -485181.3263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 245002.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -318124.1262 EKtot = 78510.1882 EPtot = -396634.3144 BOND = 1431.2191 ANGLE = 3668.0622 DIHED = 5407.9999 1-4 NB = 1742.9185 1-4 EEL = 24261.2395 VDWAALS = 52423.1453 EELEC = -485568.8989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 245003.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318122.9057 EKtot = 77926.4641 EPtot = -396049.3698 BOND = 1377.7911 ANGLE = 3691.6560 DIHED = 5340.6729 1-4 NB = 1829.2054 1-4 EEL = 24445.7609 VDWAALS = 52287.7599 EELEC = -485022.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 245004.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318122.3708 EKtot = 78070.1849 EPtot = -396192.5558 BOND = 1371.1249 ANGLE = 3727.8055 DIHED = 5366.4477 1-4 NB = 1796.3166 1-4 EEL = 24460.4759 VDWAALS = 52281.5569 EELEC = -485196.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 245005.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318122.0703 EKtot = 78399.5839 EPtot = -396521.6542 BOND = 1371.2762 ANGLE = 3703.2822 DIHED = 5377.6086 1-4 NB = 1781.6970 1-4 EEL = 24341.7376 VDWAALS = 53099.8175 EELEC = -486197.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 245006.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318122.4852 EKtot = 78345.3557 EPtot = -396467.8409 BOND = 1400.4404 ANGLE = 3707.5168 DIHED = 5353.8901 1-4 NB = 1768.0052 1-4 EEL = 24422.8599 VDWAALS = 51918.4671 EELEC = -485039.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 245007.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318121.6002 EKtot = 78126.4410 EPtot = -396248.0412 BOND = 1399.7947 ANGLE = 3672.0603 DIHED = 5354.7466 1-4 NB = 1797.3816 1-4 EEL = 24394.5723 VDWAALS = 52245.3822 EELEC = -485111.9791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 245008.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318121.2931 EKtot = 78177.8547 EPtot = -396299.1479 BOND = 1386.2804 ANGLE = 3736.0432 DIHED = 5295.3403 1-4 NB = 1821.7600 1-4 EEL = 24365.2968 VDWAALS = 52689.9233 EELEC = -485593.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 245009.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318121.7727 EKtot = 77801.1367 EPtot = -395922.9094 BOND = 1437.9656 ANGLE = 3679.5467 DIHED = 5381.4326 1-4 NB = 1754.2810 1-4 EEL = 24341.4603 VDWAALS = 52672.6205 EELEC = -485190.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 245010.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318123.6302 EKtot = 78299.5423 EPtot = -396423.1725 BOND = 1368.4118 ANGLE = 3769.6712 DIHED = 5364.3934 1-4 NB = 1770.4124 1-4 EEL = 24412.3498 VDWAALS = 52911.1925 EELEC = -486019.6036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 245011.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318123.4721 EKtot = 78297.4934 EPtot = -396420.9655 BOND = 1375.9053 ANGLE = 3678.7264 DIHED = 5395.0978 1-4 NB = 1811.6879 1-4 EEL = 24450.4618 VDWAALS = 52299.3359 EELEC = -485432.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3797E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 245012.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318123.8878 EKtot = 78432.0406 EPtot = -396555.9285 BOND = 1362.3499 ANGLE = 3724.6760 DIHED = 5380.4599 1-4 NB = 1790.2220 1-4 EEL = 24414.6729 VDWAALS = 52577.9553 EELEC = -485806.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 245013.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318123.2465 EKtot = 78001.9851 EPtot = -396125.2316 BOND = 1407.5857 ANGLE = 3656.6687 DIHED = 5366.5653 1-4 NB = 1799.8421 1-4 EEL = 24387.0657 VDWAALS = 52320.8937 EELEC = -485063.8528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 245014.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318122.7212 EKtot = 78236.2068 EPtot = -396358.9280 BOND = 1429.8242 ANGLE = 3616.9022 DIHED = 5394.8360 1-4 NB = 1787.4091 1-4 EEL = 24472.0710 VDWAALS = 52431.6119 EELEC = -485491.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 245015.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318123.6687 EKtot = 78014.1594 EPtot = -396137.8282 BOND = 1375.7245 ANGLE = 3722.8425 DIHED = 5360.4902 1-4 NB = 1771.2424 1-4 EEL = 24359.5752 VDWAALS = 52340.9552 EELEC = -485068.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 245016.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318121.8688 EKtot = 78033.5497 EPtot = -396155.4185 BOND = 1410.7147 ANGLE = 3677.6283 DIHED = 5379.9498 1-4 NB = 1777.8817 1-4 EEL = 24363.8106 VDWAALS = 52056.0710 EELEC = -484821.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 245017.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318121.6287 EKtot = 78162.7110 EPtot = -396284.3397 BOND = 1406.0570 ANGLE = 3734.8332 DIHED = 5373.4340 1-4 NB = 1790.4798 1-4 EEL = 24369.7170 VDWAALS = 52134.3331 EELEC = -485093.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 245018.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318122.9012 EKtot = 78194.6220 EPtot = -396317.5231 BOND = 1417.9139 ANGLE = 3687.6790 DIHED = 5389.8820 1-4 NB = 1819.7808 1-4 EEL = 24374.1838 VDWAALS = 52042.2060 EELEC = -485049.1687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 245019.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318123.8631 EKtot = 78206.1908 EPtot = -396330.0539 BOND = 1400.0397 ANGLE = 3702.0824 DIHED = 5367.4026 1-4 NB = 1793.8771 1-4 EEL = 24389.7127 VDWAALS = 51943.6420 EELEC = -484926.8105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 245020.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318122.2970 EKtot = 78253.6668 EPtot = -396375.9638 BOND = 1394.3946 ANGLE = 3785.9226 DIHED = 5380.4529 1-4 NB = 1762.5437 1-4 EEL = 24364.9749 VDWAALS = 52717.0184 EELEC = -485781.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 245021.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318123.6612 EKtot = 78135.1124 EPtot = -396258.7737 BOND = 1382.2254 ANGLE = 3754.9194 DIHED = 5346.3150 1-4 NB = 1803.5414 1-4 EEL = 24394.3163 VDWAALS = 52844.4758 EELEC = -485784.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 245022.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318123.5693 EKtot = 78285.3139 EPtot = -396408.8832 BOND = 1394.0104 ANGLE = 3678.9881 DIHED = 5329.5852 1-4 NB = 1811.7170 1-4 EEL = 24461.6909 VDWAALS = 52448.1898 EELEC = -485533.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 245023.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318123.3072 EKtot = 78456.3299 EPtot = -396579.6371 BOND = 1368.4195 ANGLE = 3746.5608 DIHED = 5360.8280 1-4 NB = 1773.2384 1-4 EEL = 24359.1536 VDWAALS = 53107.0946 EELEC = -486294.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 245024.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318123.3813 EKtot = 78381.3944 EPtot = -396504.7757 BOND = 1398.0992 ANGLE = 3693.7218 DIHED = 5356.2441 1-4 NB = 1782.5650 1-4 EEL = 24369.8903 VDWAALS = 52598.3545 EELEC = -485703.6506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 245025.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318123.9262 EKtot = 78121.5807 EPtot = -396245.5069 BOND = 1423.4836 ANGLE = 3764.3370 DIHED = 5373.2899 1-4 NB = 1781.3649 1-4 EEL = 24313.3132 VDWAALS = 52487.3211 EELEC = -485388.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 245026.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318123.4061 EKtot = 77945.7095 EPtot = -396069.1156 BOND = 1435.1920 ANGLE = 3700.2969 DIHED = 5385.5127 1-4 NB = 1797.7600 1-4 EEL = 24415.8701 VDWAALS = 52601.5105 EELEC = -485405.2578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 245027.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318123.8771 EKtot = 78401.5560 EPtot = -396525.4332 BOND = 1446.7225 ANGLE = 3753.5568 DIHED = 5379.8179 1-4 NB = 1798.2795 1-4 EEL = 24389.2762 VDWAALS = 52782.8041 EELEC = -486075.8901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 245028.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318123.8038 EKtot = 78124.8156 EPtot = -396248.6193 BOND = 1421.4533 ANGLE = 3678.0860 DIHED = 5345.0591 1-4 NB = 1818.7531 1-4 EEL = 24420.1026 VDWAALS = 52443.0782 EELEC = -485375.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 245029.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318122.6964 EKtot = 78110.7472 EPtot = -396233.4436 BOND = 1416.7892 ANGLE = 3784.9884 DIHED = 5370.8954 1-4 NB = 1813.7104 1-4 EEL = 24403.4810 VDWAALS = 52435.1534 EELEC = -485458.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 245030.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318123.0216 EKtot = 78162.3407 EPtot = -396285.3623 BOND = 1400.1357 ANGLE = 3682.0143 DIHED = 5381.8049 1-4 NB = 1802.1205 1-4 EEL = 24477.8961 VDWAALS = 52667.3073 EELEC = -485696.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 245031.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318123.0310 EKtot = 78130.1039 EPtot = -396253.1349 BOND = 1440.0736 ANGLE = 3724.9307 DIHED = 5349.9923 1-4 NB = 1788.6690 1-4 EEL = 24355.2538 VDWAALS = 52823.5606 EELEC = -485735.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 245032.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318123.7238 EKtot = 78351.0963 EPtot = -396474.8202 BOND = 1410.9529 ANGLE = 3714.0685 DIHED = 5372.9949 1-4 NB = 1779.2972 1-4 EEL = 24406.4920 VDWAALS = 52625.8061 EELEC = -485784.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 245033.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318123.2865 EKtot = 78075.6200 EPtot = -396198.9064 BOND = 1401.6398 ANGLE = 3732.9072 DIHED = 5380.8065 1-4 NB = 1783.7919 1-4 EEL = 24451.4884 VDWAALS = 52598.1707 EELEC = -485547.7109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 245034.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318123.9432 EKtot = 78228.7282 EPtot = -396352.6714 BOND = 1416.6338 ANGLE = 3746.8368 DIHED = 5392.3521 1-4 NB = 1807.7086 1-4 EEL = 24444.6350 VDWAALS = 52028.4367 EELEC = -485189.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 245035.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318123.5321 EKtot = 77928.7655 EPtot = -396052.2976 BOND = 1340.1329 ANGLE = 3746.6059 DIHED = 5372.1709 1-4 NB = 1811.5887 1-4 EEL = 24440.4077 VDWAALS = 51983.3441 EELEC = -484746.5478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 245036.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318123.2261 EKtot = 78060.2436 EPtot = -396183.4697 BOND = 1373.4415 ANGLE = 3723.2014 DIHED = 5383.7847 1-4 NB = 1790.5584 1-4 EEL = 24386.5148 VDWAALS = 52291.5627 EELEC = -485132.5332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 245037.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318122.7172 EKtot = 78068.5312 EPtot = -396191.2484 BOND = 1426.0913 ANGLE = 3721.4168 DIHED = 5360.8550 1-4 NB = 1791.2135 1-4 EEL = 24326.8095 VDWAALS = 52173.3731 EELEC = -484991.0075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 245038.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318121.8676 EKtot = 78115.6777 EPtot = -396237.5453 BOND = 1384.0436 ANGLE = 3693.6120 DIHED = 5363.0530 1-4 NB = 1778.2442 1-4 EEL = 24332.3997 VDWAALS = 53006.2583 EELEC = -485795.1561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 245039.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318123.9517 EKtot = 78184.5646 EPtot = -396308.5163 BOND = 1427.7645 ANGLE = 3722.7151 DIHED = 5362.3781 1-4 NB = 1750.4702 1-4 EEL = 24344.5242 VDWAALS = 52312.1750 EELEC = -485228.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 245040.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318122.9228 EKtot = 78125.8125 EPtot = -396248.7353 BOND = 1456.7292 ANGLE = 3713.6072 DIHED = 5329.8614 1-4 NB = 1757.8517 1-4 EEL = 24383.4201 VDWAALS = 52268.7258 EELEC = -485158.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 245041.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318123.2351 EKtot = 78441.4688 EPtot = -396564.7039 BOND = 1370.5475 ANGLE = 3736.1423 DIHED = 5390.2800 1-4 NB = 1780.7935 1-4 EEL = 24326.2482 VDWAALS = 52410.7114 EELEC = -485579.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 245042.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318124.3166 EKtot = 78236.7721 EPtot = -396361.0887 BOND = 1374.0810 ANGLE = 3691.9521 DIHED = 5365.8723 1-4 NB = 1783.1511 1-4 EEL = 24332.6356 VDWAALS = 52851.7707 EELEC = -485760.5514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 245043.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318122.8142 EKtot = 78076.7608 EPtot = -396199.5751 BOND = 1419.3843 ANGLE = 3711.9685 DIHED = 5341.7938 1-4 NB = 1786.0494 1-4 EEL = 24358.3455 VDWAALS = 52596.6910 EELEC = -485413.8076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 245044.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318123.5319 EKtot = 78060.9404 EPtot = -396184.4723 BOND = 1377.4208 ANGLE = 3756.8723 DIHED = 5369.0245 1-4 NB = 1777.3236 1-4 EEL = 24298.7363 VDWAALS = 52304.4390 EELEC = -485068.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 245045.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318123.1775 EKtot = 78170.4331 EPtot = -396293.6106 BOND = 1402.6969 ANGLE = 3726.0856 DIHED = 5390.0555 1-4 NB = 1796.7228 1-4 EEL = 24354.3859 VDWAALS = 52526.3234 EELEC = -485489.8805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 245046.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318123.7613 EKtot = 78098.0178 EPtot = -396221.7791 BOND = 1402.5340 ANGLE = 3743.6221 DIHED = 5396.3696 1-4 NB = 1777.5349 1-4 EEL = 24333.1269 VDWAALS = 51898.3326 EELEC = -484773.2992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 245047.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318123.8779 EKtot = 78124.2303 EPtot = -396248.1082 BOND = 1394.8651 ANGLE = 3760.0793 DIHED = 5303.1743 1-4 NB = 1809.7696 1-4 EEL = 24447.5961 VDWAALS = 52941.9904 EELEC = -485905.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 245048.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318121.8619 EKtot = 77920.0401 EPtot = -396041.9020 BOND = 1397.7930 ANGLE = 3701.2516 DIHED = 5371.8586 1-4 NB = 1816.8360 1-4 EEL = 24378.0089 VDWAALS = 52046.7532 EELEC = -484754.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 245049.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318123.7515 EKtot = 77869.4675 EPtot = -395993.2190 BOND = 1354.3128 ANGLE = 3654.5009 DIHED = 5398.2656 1-4 NB = 1834.9162 1-4 EEL = 24428.4280 VDWAALS = 52171.9793 EELEC = -484835.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 245050.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318122.0483 EKtot = 78109.2847 EPtot = -396231.3330 BOND = 1370.6544 ANGLE = 3768.3972 DIHED = 5334.9771 1-4 NB = 1791.7357 1-4 EEL = 24296.4026 VDWAALS = 52645.5048 EELEC = -485439.0048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 245051.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318123.4039 EKtot = 77911.2686 EPtot = -396034.6726 BOND = 1321.5962 ANGLE = 3737.3943 DIHED = 5342.6398 1-4 NB = 1817.5538 1-4 EEL = 24394.2068 VDWAALS = 52945.5392 EELEC = -485593.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9041E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 245052.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318123.5348 EKtot = 78393.8496 EPtot = -396517.3844 BOND = 1348.3979 ANGLE = 3715.1556 DIHED = 5349.1341 1-4 NB = 1821.6116 1-4 EEL = 24357.2722 VDWAALS = 52546.8103 EELEC = -485655.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 245053.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318122.2913 EKtot = 78039.5246 EPtot = -396161.8159 BOND = 1404.0757 ANGLE = 3769.0772 DIHED = 5351.6430 1-4 NB = 1795.3593 1-4 EEL = 24361.3905 VDWAALS = 52938.0480 EELEC = -485781.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 245054.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318121.6628 EKtot = 78103.8415 EPtot = -396225.5043 BOND = 1419.9591 ANGLE = 3824.4973 DIHED = 5363.4673 1-4 NB = 1773.9054 1-4 EEL = 24271.7213 VDWAALS = 52336.3995 EELEC = -485215.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 245055.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318120.1338 EKtot = 78037.9491 EPtot = -396158.0830 BOND = 1444.7665 ANGLE = 3759.4828 DIHED = 5354.4152 1-4 NB = 1811.8160 1-4 EEL = 24391.5665 VDWAALS = 52194.3273 EELEC = -485114.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 245056.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318124.7253 EKtot = 78136.5886 EPtot = -396261.3139 BOND = 1366.6769 ANGLE = 3697.7621 DIHED = 5383.5061 1-4 NB = 1795.5463 1-4 EEL = 24329.5727 VDWAALS = 52285.1718 EELEC = -485119.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 245057.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318124.0911 EKtot = 78179.4272 EPtot = -396303.5183 BOND = 1334.0157 ANGLE = 3746.1761 DIHED = 5349.2087 1-4 NB = 1768.4628 1-4 EEL = 24362.9331 VDWAALS = 52706.9981 EELEC = -485571.3128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 245058.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318123.1239 EKtot = 78126.0280 EPtot = -396249.1519 BOND = 1424.5153 ANGLE = 3653.2025 DIHED = 5398.1174 1-4 NB = 1802.1711 1-4 EEL = 24387.8543 VDWAALS = 52894.8929 EELEC = -485809.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 245059.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318122.2683 EKtot = 78076.8808 EPtot = -396199.1492 BOND = 1385.2706 ANGLE = 3743.0337 DIHED = 5361.3519 1-4 NB = 1774.6845 1-4 EEL = 24378.4459 VDWAALS = 52504.5925 EELEC = -485346.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 245060.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318122.5947 EKtot = 78065.6380 EPtot = -396188.2326 BOND = 1334.3141 ANGLE = 3664.8959 DIHED = 5388.9603 1-4 NB = 1821.5553 1-4 EEL = 24397.8471 VDWAALS = 52335.6703 EELEC = -485131.4756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 245061.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318122.3700 EKtot = 78100.6065 EPtot = -396222.9765 BOND = 1359.1668 ANGLE = 3754.1687 DIHED = 5383.1629 1-4 NB = 1801.9819 1-4 EEL = 24347.2766 VDWAALS = 52952.0528 EELEC = -485820.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 245062.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318124.6431 EKtot = 78222.2153 EPtot = -396346.8583 BOND = 1375.7989 ANGLE = 3656.9465 DIHED = 5362.9807 1-4 NB = 1786.4529 1-4 EEL = 24393.3802 VDWAALS = 52837.1167 EELEC = -485759.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 245063.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318125.1700 EKtot = 78209.0998 EPtot = -396334.2698 BOND = 1356.2287 ANGLE = 3616.4628 DIHED = 5359.6212 1-4 NB = 1775.3294 1-4 EEL = 24396.2583 VDWAALS = 52804.2710 EELEC = -485642.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 245064.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318123.5935 EKtot = 77860.3633 EPtot = -395983.9568 BOND = 1411.3775 ANGLE = 3739.3651 DIHED = 5397.3445 1-4 NB = 1769.1065 1-4 EEL = 24390.5261 VDWAALS = 52187.5840 EELEC = -484879.2604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 245065.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318122.4393 EKtot = 78175.8883 EPtot = -396298.3276 BOND = 1366.8605 ANGLE = 3709.1002 DIHED = 5377.1282 1-4 NB = 1783.2008 1-4 EEL = 24431.2056 VDWAALS = 52387.2187 EELEC = -485353.0416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 245066.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318121.5909 EKtot = 78003.0321 EPtot = -396124.6230 BOND = 1425.7569 ANGLE = 3687.3241 DIHED = 5381.1860 1-4 NB = 1769.5296 1-4 EEL = 24301.3010 VDWAALS = 52998.4284 EELEC = -485688.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 245067.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -318123.1961 EKtot = 78583.3367 EPtot = -396706.5327 BOND = 1392.4494 ANGLE = 3765.7503 DIHED = 5354.8059 1-4 NB = 1795.7637 1-4 EEL = 24358.0559 VDWAALS = 52442.2287 EELEC = -485815.5867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 245068.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318124.4696 EKtot = 78408.8515 EPtot = -396533.3212 BOND = 1358.5045 ANGLE = 3717.6673 DIHED = 5369.2607 1-4 NB = 1808.0420 1-4 EEL = 24424.0614 VDWAALS = 52507.0085 EELEC = -485717.8657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 245069.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318122.5160 EKtot = 78074.4070 EPtot = -396196.9231 BOND = 1393.1840 ANGLE = 3774.7378 DIHED = 5384.8569 1-4 NB = 1805.4062 1-4 EEL = 24376.9583 VDWAALS = 52987.6706 EELEC = -485919.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 245070.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318124.4864 EKtot = 78376.3208 EPtot = -396500.8072 BOND = 1392.3361 ANGLE = 3694.4365 DIHED = 5387.1991 1-4 NB = 1780.4577 1-4 EEL = 24328.5503 VDWAALS = 52601.5177 EELEC = -485685.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 245071.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318123.8875 EKtot = 78151.7067 EPtot = -396275.5942 BOND = 1381.8428 ANGLE = 3807.4461 DIHED = 5362.0973 1-4 NB = 1780.0426 1-4 EEL = 24370.1281 VDWAALS = 51795.4378 EELEC = -484772.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 245072.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318122.8452 EKtot = 78460.7824 EPtot = -396583.6276 BOND = 1429.6116 ANGLE = 3719.3760 DIHED = 5377.9879 1-4 NB = 1778.3104 1-4 EEL = 24289.6745 VDWAALS = 52344.5206 EELEC = -485523.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 245073.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318123.5058 EKtot = 78174.0477 EPtot = -396297.5536 BOND = 1357.6856 ANGLE = 3750.8671 DIHED = 5332.5567 1-4 NB = 1776.0934 1-4 EEL = 24305.3594 VDWAALS = 52468.4084 EELEC = -485288.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 245074.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318122.4777 EKtot = 77970.0744 EPtot = -396092.5522 BOND = 1428.1120 ANGLE = 3725.0876 DIHED = 5425.3539 1-4 NB = 1784.9320 1-4 EEL = 24406.7759 VDWAALS = 52710.5462 EELEC = -485573.3598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 245075.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318122.6971 EKtot = 78236.6198 EPtot = -396359.3170 BOND = 1394.1120 ANGLE = 3697.6523 DIHED = 5376.5052 1-4 NB = 1789.7483 1-4 EEL = 24402.4190 VDWAALS = 52704.5143 EELEC = -485724.2680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 245076.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318122.1451 EKtot = 77787.7223 EPtot = -395909.8674 BOND = 1424.4293 ANGLE = 3786.7910 DIHED = 5354.0319 1-4 NB = 1816.0023 1-4 EEL = 24410.6032 VDWAALS = 52472.5711 EELEC = -485174.2963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 245077.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318123.6950 EKtot = 78319.9425 EPtot = -396443.6375 BOND = 1442.0095 ANGLE = 3787.6570 DIHED = 5349.3428 1-4 NB = 1761.9519 1-4 EEL = 24337.5107 VDWAALS = 52570.1896 EELEC = -485692.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 245078.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318125.5035 EKtot = 78459.6709 EPtot = -396585.1744 BOND = 1408.6129 ANGLE = 3650.3693 DIHED = 5378.0287 1-4 NB = 1774.8031 1-4 EEL = 24376.6591 VDWAALS = 52591.3020 EELEC = -485764.9494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 245079.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318123.6269 EKtot = 77953.4978 EPtot = -396077.1247 BOND = 1423.6216 ANGLE = 3701.7191 DIHED = 5354.3147 1-4 NB = 1760.7463 1-4 EEL = 24354.8052 VDWAALS = 52031.4516 EELEC = -484703.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 245080.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318122.5665 EKtot = 77964.9499 EPtot = -396087.5164 BOND = 1438.4883 ANGLE = 3774.5557 DIHED = 5360.0201 1-4 NB = 1798.2926 1-4 EEL = 24341.7560 VDWAALS = 52630.8923 EELEC = -485431.5215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 245081.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318122.7376 EKtot = 77768.2066 EPtot = -395890.9441 BOND = 1349.4729 ANGLE = 3764.5556 DIHED = 5365.9336 1-4 NB = 1769.8324 1-4 EEL = 24388.3923 VDWAALS = 52011.8043 EELEC = -484540.9352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 245082.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318121.8944 EKtot = 78156.2814 EPtot = -396278.1758 BOND = 1424.9507 ANGLE = 3794.5217 DIHED = 5321.5714 1-4 NB = 1770.3666 1-4 EEL = 24326.4168 VDWAALS = 52573.6653 EELEC = -485489.6683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 245083.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318123.0207 EKtot = 78074.1641 EPtot = -396197.1847 BOND = 1374.2685 ANGLE = 3732.1423 DIHED = 5385.3711 1-4 NB = 1808.9632 1-4 EEL = 24401.8588 VDWAALS = 52516.6006 EELEC = -485416.3892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 245084.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318123.4599 EKtot = 77924.5934 EPtot = -396048.0533 BOND = 1338.5952 ANGLE = 3672.5077 DIHED = 5340.4746 1-4 NB = 1803.8575 1-4 EEL = 24455.1099 VDWAALS = 52332.2283 EELEC = -484990.8264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 245085.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318123.1821 EKtot = 77851.0765 EPtot = -395974.2585 BOND = 1369.0899 ANGLE = 3791.4899 DIHED = 5360.7382 1-4 NB = 1787.0207 1-4 EEL = 24350.2028 VDWAALS = 52043.0530 EELEC = -484675.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 245086.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318123.1526 EKtot = 77958.0460 EPtot = -396081.1987 BOND = 1411.6969 ANGLE = 3765.1863 DIHED = 5353.4510 1-4 NB = 1785.5578 1-4 EEL = 24359.9489 VDWAALS = 52525.4969 EELEC = -485282.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 245087.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318123.8252 EKtot = 77816.8331 EPtot = -395940.6584 BOND = 1325.9943 ANGLE = 3780.4247 DIHED = 5339.2484 1-4 NB = 1785.3075 1-4 EEL = 24385.6070 VDWAALS = 52197.9734 EELEC = -484755.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 245088.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318122.4699 EKtot = 77945.5199 EPtot = -396067.9898 BOND = 1415.8535 ANGLE = 3705.6593 DIHED = 5383.5291 1-4 NB = 1761.6832 1-4 EEL = 24373.1257 VDWAALS = 52714.5928 EELEC = -485422.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 245089.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318124.0075 EKtot = 78346.9522 EPtot = -396470.9596 BOND = 1383.3388 ANGLE = 3694.4420 DIHED = 5336.1314 1-4 NB = 1748.0575 1-4 EEL = 24359.6751 VDWAALS = 52689.6541 EELEC = -485682.2586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 245090.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318122.3169 EKtot = 78187.9303 EPtot = -396310.2472 BOND = 1372.4200 ANGLE = 3639.6902 DIHED = 5351.4953 1-4 NB = 1777.4013 1-4 EEL = 24392.8722 VDWAALS = 52133.8027 EELEC = -484977.9288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 245091.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318122.9384 EKtot = 78214.0786 EPtot = -396337.0170 BOND = 1382.7554 ANGLE = 3665.6072 DIHED = 5378.2288 1-4 NB = 1788.2039 1-4 EEL = 24325.7310 VDWAALS = 52629.5496 EELEC = -485507.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 245092.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318122.8379 EKtot = 77995.4538 EPtot = -396118.2916 BOND = 1380.2730 ANGLE = 3620.7089 DIHED = 5398.2446 1-4 NB = 1781.3361 1-4 EEL = 24416.3863 VDWAALS = 52334.5341 EELEC = -485049.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 245093.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318122.0454 EKtot = 77989.9328 EPtot = -396111.9782 BOND = 1380.8597 ANGLE = 3719.9647 DIHED = 5403.7002 1-4 NB = 1766.8503 1-4 EEL = 24354.1869 VDWAALS = 52132.8942 EELEC = -484870.4343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 245094.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318123.7236 EKtot = 78199.2080 EPtot = -396322.9316 BOND = 1395.3112 ANGLE = 3718.4470 DIHED = 5353.5652 1-4 NB = 1801.5275 1-4 EEL = 24451.8380 VDWAALS = 52462.0433 EELEC = -485505.6639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3574E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 245095.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318122.9437 EKtot = 78353.6597 EPtot = -396476.6034 BOND = 1421.0798 ANGLE = 3731.5960 DIHED = 5358.5518 1-4 NB = 1774.2934 1-4 EEL = 24337.9200 VDWAALS = 52909.9345 EELEC = -486009.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6239E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 245096.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318122.4767 EKtot = 78424.6801 EPtot = -396547.1568 BOND = 1365.5093 ANGLE = 3742.6101 DIHED = 5346.7224 1-4 NB = 1785.1306 1-4 EEL = 24347.3440 VDWAALS = 52242.3406 EELEC = -485376.8138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 245097.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318123.4995 EKtot = 78230.3309 EPtot = -396353.8304 BOND = 1404.0024 ANGLE = 3759.1068 DIHED = 5357.2554 1-4 NB = 1766.8165 1-4 EEL = 24345.3194 VDWAALS = 52641.0314 EELEC = -485627.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 245098.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318123.6828 EKtot = 78238.9302 EPtot = -396362.6130 BOND = 1412.2852 ANGLE = 3735.6500 DIHED = 5354.5253 1-4 NB = 1811.3210 1-4 EEL = 24428.0993 VDWAALS = 51931.7156 EELEC = -485036.2094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 245099.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318124.3713 EKtot = 78323.0013 EPtot = -396447.3726 BOND = 1396.2953 ANGLE = 3625.2774 DIHED = 5375.8622 1-4 NB = 1824.5243 1-4 EEL = 24383.9680 VDWAALS = 52566.7740 EELEC = -485620.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 245100.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318124.2298 EKtot = 78243.8253 EPtot = -396368.0551 BOND = 1435.5934 ANGLE = 3627.9615 DIHED = 5339.0321 1-4 NB = 1821.3925 1-4 EEL = 24376.3636 VDWAALS = 52317.1182 EELEC = -485285.5163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 245101.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318121.5626 EKtot = 77843.5581 EPtot = -395965.1207 BOND = 1402.4828 ANGLE = 3683.6986 DIHED = 5360.4688 1-4 NB = 1790.7122 1-4 EEL = 24410.5284 VDWAALS = 52155.2821 EELEC = -484768.2935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 245102.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318124.1990 EKtot = 78052.3837 EPtot = -396176.5827 BOND = 1378.4124 ANGLE = 3673.8506 DIHED = 5356.1921 1-4 NB = 1826.0677 1-4 EEL = 24411.4779 VDWAALS = 52454.2158 EELEC = -485276.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 245103.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318123.2990 EKtot = 78096.2837 EPtot = -396219.5827 BOND = 1379.0590 ANGLE = 3671.2844 DIHED = 5387.3824 1-4 NB = 1810.9360 1-4 EEL = 24387.3250 VDWAALS = 52278.2796 EELEC = -485133.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 245104.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318122.3367 EKtot = 77999.1420 EPtot = -396121.4786 BOND = 1410.7830 ANGLE = 3744.8834 DIHED = 5320.1444 1-4 NB = 1767.3495 1-4 EEL = 24336.5765 VDWAALS = 53026.4762 EELEC = -485727.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 245105.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318122.2549 EKtot = 78149.9089 EPtot = -396272.1638 BOND = 1389.7438 ANGLE = 3657.8277 DIHED = 5355.7201 1-4 NB = 1813.7076 1-4 EEL = 24372.0000 VDWAALS = 52170.4704 EELEC = -485031.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 245106.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318122.6954 EKtot = 78070.0906 EPtot = -396192.7861 BOND = 1418.6421 ANGLE = 3637.8230 DIHED = 5343.2942 1-4 NB = 1786.4660 1-4 EEL = 24422.5789 VDWAALS = 52054.8825 EELEC = -484856.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 245107.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318123.3402 EKtot = 78234.1177 EPtot = -396357.4579 BOND = 1393.9795 ANGLE = 3697.1607 DIHED = 5338.2446 1-4 NB = 1790.5574 1-4 EEL = 24357.7410 VDWAALS = 52241.3462 EELEC = -485176.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 245108.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318121.7222 EKtot = 77988.9274 EPtot = -396110.6495 BOND = 1387.9127 ANGLE = 3743.3192 DIHED = 5387.2737 1-4 NB = 1805.3337 1-4 EEL = 24346.5651 VDWAALS = 52303.4301 EELEC = -485084.4839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 245109.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318122.2350 EKtot = 78415.8576 EPtot = -396538.0926 BOND = 1399.6989 ANGLE = 3721.6953 DIHED = 5337.1030 1-4 NB = 1818.4849 1-4 EEL = 24362.0056 VDWAALS = 52579.2642 EELEC = -485756.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 245110.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318123.4356 EKtot = 78167.1322 EPtot = -396290.5678 BOND = 1428.4449 ANGLE = 3723.5903 DIHED = 5340.0472 1-4 NB = 1804.4640 1-4 EEL = 24336.8195 VDWAALS = 52339.7164 EELEC = -485263.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 245111.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318122.8841 EKtot = 78445.2664 EPtot = -396568.1505 BOND = 1403.0652 ANGLE = 3744.9409 DIHED = 5387.7487 1-4 NB = 1788.0058 1-4 EEL = 24301.5316 VDWAALS = 52483.6082 EELEC = -485677.0508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 245112.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318122.8627 EKtot = 78283.8022 EPtot = -396406.6649 BOND = 1368.0247 ANGLE = 3696.8861 DIHED = 5332.2969 1-4 NB = 1823.9259 1-4 EEL = 24466.8559 VDWAALS = 52656.3073 EELEC = -485750.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 245113.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318125.2968 EKtot = 78187.6686 EPtot = -396312.9654 BOND = 1384.0425 ANGLE = 3668.5381 DIHED = 5387.5009 1-4 NB = 1832.4026 1-4 EEL = 24428.4187 VDWAALS = 52469.1914 EELEC = -485483.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 245114.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318122.5869 EKtot = 78316.9574 EPtot = -396439.5443 BOND = 1408.8044 ANGLE = 3722.0621 DIHED = 5385.7659 1-4 NB = 1803.6238 1-4 EEL = 24413.0570 VDWAALS = 52188.2402 EELEC = -485361.0977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 245115.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318123.1537 EKtot = 77839.4111 EPtot = -395962.5648 BOND = 1377.8129 ANGLE = 3691.9890 DIHED = 5358.9333 1-4 NB = 1805.4540 1-4 EEL = 24353.3924 VDWAALS = 51861.8503 EELEC = -484411.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 245116.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318121.3407 EKtot = 77930.4122 EPtot = -396051.7529 BOND = 1373.3888 ANGLE = 3731.8565 DIHED = 5360.9186 1-4 NB = 1785.9230 1-4 EEL = 24369.9696 VDWAALS = 52008.5568 EELEC = -484682.3662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 245117.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318124.0396 EKtot = 78358.0445 EPtot = -396482.0841 BOND = 1417.7092 ANGLE = 3639.2693 DIHED = 5329.9008 1-4 NB = 1799.6799 1-4 EEL = 24387.3910 VDWAALS = 52653.4742 EELEC = -485709.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 245118.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318122.2958 EKtot = 78035.3945 EPtot = -396157.6903 BOND = 1378.3256 ANGLE = 3714.0685 DIHED = 5374.4770 1-4 NB = 1812.6199 1-4 EEL = 24375.6920 VDWAALS = 52305.6416 EELEC = -485118.5150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 245119.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318123.3392 EKtot = 77952.3760 EPtot = -396075.7152 BOND = 1400.7900 ANGLE = 3717.0899 DIHED = 5364.4715 1-4 NB = 1763.9048 1-4 EEL = 24382.8915 VDWAALS = 52914.4379 EELEC = -485619.3009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 245120.000 TEMP(K) = 299.87 PRESS = 0.0 Etot = -318123.5892 EKtot = 77663.8125 EPtot = -395787.4017 BOND = 1380.6396 ANGLE = 3686.2874 DIHED = 5344.5693 1-4 NB = 1781.3721 1-4 EEL = 24381.8615 VDWAALS = 52300.3727 EELEC = -484662.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 245121.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318122.7195 EKtot = 78074.0838 EPtot = -396196.8033 BOND = 1356.1549 ANGLE = 3779.0681 DIHED = 5361.1032 1-4 NB = 1820.8654 1-4 EEL = 24445.3037 VDWAALS = 52308.2660 EELEC = -485267.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 245122.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318124.0996 EKtot = 78025.6923 EPtot = -396149.7919 BOND = 1378.5519 ANGLE = 3746.5839 DIHED = 5371.8815 1-4 NB = 1788.8881 1-4 EEL = 24389.4849 VDWAALS = 52325.8704 EELEC = -485151.0525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 245123.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318122.4571 EKtot = 78089.2174 EPtot = -396211.6745 BOND = 1369.2894 ANGLE = 3790.1528 DIHED = 5355.5606 1-4 NB = 1784.1061 1-4 EEL = 24344.2661 VDWAALS = 53333.7366 EELEC = -486188.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 245124.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318122.5532 EKtot = 78077.6908 EPtot = -396200.2440 BOND = 1431.9412 ANGLE = 3676.7926 DIHED = 5416.7603 1-4 NB = 1805.1724 1-4 EEL = 24356.9222 VDWAALS = 52432.0512 EELEC = -485319.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 245125.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318122.9090 EKtot = 78330.8397 EPtot = -396453.7487 BOND = 1409.2990 ANGLE = 3633.4135 DIHED = 5383.1558 1-4 NB = 1802.1541 1-4 EEL = 24344.7957 VDWAALS = 52826.2089 EELEC = -485852.7756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 245126.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318122.3950 EKtot = 78062.2168 EPtot = -396184.6118 BOND = 1382.5082 ANGLE = 3739.5432 DIHED = 5431.4542 1-4 NB = 1781.4171 1-4 EEL = 24322.6756 VDWAALS = 52773.0249 EELEC = -485615.2350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 245127.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318121.6294 EKtot = 78208.6590 EPtot = -396330.2884 BOND = 1380.1771 ANGLE = 3791.5429 DIHED = 5385.2799 1-4 NB = 1796.0465 1-4 EEL = 24326.2742 VDWAALS = 51932.4706 EELEC = -484942.0796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 245128.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318124.4452 EKtot = 77874.8730 EPtot = -395999.3182 BOND = 1389.5033 ANGLE = 3703.1372 DIHED = 5361.9812 1-4 NB = 1796.5517 1-4 EEL = 24384.4416 VDWAALS = 52535.9456 EELEC = -485170.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 245129.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318123.2875 EKtot = 78110.8898 EPtot = -396234.1773 BOND = 1350.9097 ANGLE = 3813.7054 DIHED = 5406.8819 1-4 NB = 1793.9616 1-4 EEL = 24333.9632 VDWAALS = 52671.4702 EELEC = -485605.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 245130.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318123.3070 EKtot = 78222.6472 EPtot = -396345.9542 BOND = 1377.2486 ANGLE = 3765.7865 DIHED = 5347.7428 1-4 NB = 1809.4756 1-4 EEL = 24344.6092 VDWAALS = 52719.3691 EELEC = -485710.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 245131.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318122.8579 EKtot = 78154.9761 EPtot = -396277.8339 BOND = 1426.9007 ANGLE = 3758.8998 DIHED = 5343.9089 1-4 NB = 1801.5455 1-4 EEL = 24345.0900 VDWAALS = 52589.8466 EELEC = -485544.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 245132.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318124.7371 EKtot = 78268.0426 EPtot = -396392.7797 BOND = 1428.4988 ANGLE = 3786.6671 DIHED = 5363.2737 1-4 NB = 1809.8934 1-4 EEL = 24331.9797 VDWAALS = 52128.7649 EELEC = -485241.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 245133.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318123.4381 EKtot = 78129.0649 EPtot = -396252.5030 BOND = 1358.5663 ANGLE = 3791.9873 DIHED = 5351.6087 1-4 NB = 1783.6330 1-4 EEL = 24321.4129 VDWAALS = 52755.6823 EELEC = -485615.3936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 245134.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318124.2156 EKtot = 78307.3285 EPtot = -396431.5441 BOND = 1408.9101 ANGLE = 3662.3267 DIHED = 5348.7156 1-4 NB = 1798.5250 1-4 EEL = 24404.7831 VDWAALS = 53334.3401 EELEC = -486389.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 245135.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318124.6198 EKtot = 77982.2924 EPtot = -396106.9121 BOND = 1373.7341 ANGLE = 3753.1093 DIHED = 5384.3551 1-4 NB = 1809.2479 1-4 EEL = 24414.9678 VDWAALS = 52971.4681 EELEC = -485813.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 245136.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318124.1971 EKtot = 78188.1219 EPtot = -396312.3191 BOND = 1404.1253 ANGLE = 3749.8719 DIHED = 5380.1493 1-4 NB = 1827.9509 1-4 EEL = 24422.3927 VDWAALS = 51809.2040 EELEC = -484906.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 245137.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318124.0945 EKtot = 78207.2198 EPtot = -396331.3143 BOND = 1417.7291 ANGLE = 3723.6909 DIHED = 5390.0978 1-4 NB = 1808.2584 1-4 EEL = 24306.0754 VDWAALS = 52614.3400 EELEC = -485591.5060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 245138.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318123.7137 EKtot = 78098.6725 EPtot = -396222.3862 BOND = 1366.5097 ANGLE = 3702.7930 DIHED = 5370.4034 1-4 NB = 1808.0812 1-4 EEL = 24379.9145 VDWAALS = 52922.3197 EELEC = -485772.4078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 245139.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318123.8922 EKtot = 78479.3191 EPtot = -396603.2112 BOND = 1396.7599 ANGLE = 3798.1421 DIHED = 5380.1776 1-4 NB = 1771.8493 1-4 EEL = 24321.0599 VDWAALS = 52798.7591 EELEC = -486069.9592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 245140.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318124.5860 EKtot = 78496.4313 EPtot = -396621.0173 BOND = 1351.5048 ANGLE = 3810.4592 DIHED = 5356.0964 1-4 NB = 1780.1267 1-4 EEL = 24416.7465 VDWAALS = 52617.5129 EELEC = -485953.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 245141.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318121.5489 EKtot = 77960.6328 EPtot = -396082.1816 BOND = 1446.4312 ANGLE = 3713.2667 DIHED = 5348.3968 1-4 NB = 1787.7844 1-4 EEL = 24327.9630 VDWAALS = 52533.1694 EELEC = -485239.1932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9294E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 245142.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318121.8462 EKtot = 78300.2853 EPtot = -396422.1315 BOND = 1410.3163 ANGLE = 3690.2107 DIHED = 5371.0103 1-4 NB = 1806.8743 1-4 EEL = 24367.2867 VDWAALS = 53099.0872 EELEC = -486166.9170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 245143.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318122.0139 EKtot = 78121.5311 EPtot = -396243.5450 BOND = 1389.3337 ANGLE = 3642.7220 DIHED = 5333.4696 1-4 NB = 1801.2043 1-4 EEL = 24383.7165 VDWAALS = 52243.1879 EELEC = -485037.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 245144.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318122.6056 EKtot = 77929.2064 EPtot = -396051.8119 BOND = 1388.1582 ANGLE = 3729.6459 DIHED = 5343.0293 1-4 NB = 1810.1762 1-4 EEL = 24407.4863 VDWAALS = 52673.2969 EELEC = -485403.6047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 245145.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318123.2032 EKtot = 77943.8555 EPtot = -396067.0587 BOND = 1388.8415 ANGLE = 3687.7101 DIHED = 5382.1141 1-4 NB = 1818.9197 1-4 EEL = 24441.8778 VDWAALS = 52126.3956 EELEC = -484912.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 245146.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318123.8076 EKtot = 78568.8309 EPtot = -396692.6386 BOND = 1368.0512 ANGLE = 3659.0476 DIHED = 5356.1664 1-4 NB = 1782.9936 1-4 EEL = 24443.4910 VDWAALS = 52954.4485 EELEC = -486256.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3725E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 245147.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318123.2677 EKtot = 78125.6573 EPtot = -396248.9250 BOND = 1415.6013 ANGLE = 3709.7116 DIHED = 5347.9708 1-4 NB = 1772.9207 1-4 EEL = 24358.3465 VDWAALS = 52404.3920 EELEC = -485257.8680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 245148.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318124.2319 EKtot = 78016.5892 EPtot = -396140.8211 BOND = 1408.0758 ANGLE = 3625.3831 DIHED = 5355.9818 1-4 NB = 1802.4196 1-4 EEL = 24394.9612 VDWAALS = 52873.5065 EELEC = -485601.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 245149.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318122.7015 EKtot = 78088.8830 EPtot = -396211.5845 BOND = 1377.9134 ANGLE = 3693.3480 DIHED = 5308.4950 1-4 NB = 1801.6915 1-4 EEL = 24408.2307 VDWAALS = 52815.0877 EELEC = -485616.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 245150.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318121.7482 EKtot = 78141.2373 EPtot = -396262.9855 BOND = 1437.8597 ANGLE = 3631.3155 DIHED = 5379.9429 1-4 NB = 1806.4343 1-4 EEL = 24422.0118 VDWAALS = 52369.4223 EELEC = -485309.9720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 245151.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318124.8766 EKtot = 78254.1590 EPtot = -396379.0356 BOND = 1326.8526 ANGLE = 3664.0398 DIHED = 5458.0683 1-4 NB = 1790.3500 1-4 EEL = 24403.3294 VDWAALS = 52449.8041 EELEC = -485471.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8080E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 245152.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318122.0950 EKtot = 78196.4219 EPtot = -396318.5168 BOND = 1462.7479 ANGLE = 3622.4976 DIHED = 5364.0119 1-4 NB = 1766.9986 1-4 EEL = 24325.7811 VDWAALS = 52718.7344 EELEC = -485579.2883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 245153.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318122.8946 EKtot = 77866.1818 EPtot = -395989.0765 BOND = 1388.7425 ANGLE = 3677.7964 DIHED = 5353.7973 1-4 NB = 1795.7688 1-4 EEL = 24427.2233 VDWAALS = 52245.9114 EELEC = -484878.3162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 245154.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318122.3851 EKtot = 77873.3152 EPtot = -395995.7003 BOND = 1412.7231 ANGLE = 3719.7639 DIHED = 5320.6833 1-4 NB = 1784.7791 1-4 EEL = 24297.7842 VDWAALS = 52207.4827 EELEC = -484738.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 245155.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318122.1420 EKtot = 77945.6227 EPtot = -396067.7647 BOND = 1355.2486 ANGLE = 3723.4247 DIHED = 5353.5620 1-4 NB = 1781.1864 1-4 EEL = 24399.9548 VDWAALS = 52315.4978 EELEC = -484996.6389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 245156.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318123.3758 EKtot = 78237.2109 EPtot = -396360.5868 BOND = 1397.5738 ANGLE = 3649.3849 DIHED = 5310.2727 1-4 NB = 1810.5035 1-4 EEL = 24460.2952 VDWAALS = 52093.7855 EELEC = -485082.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5395E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 245157.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318123.4503 EKtot = 78446.7272 EPtot = -396570.1775 BOND = 1397.4722 ANGLE = 3625.2191 DIHED = 5355.1830 1-4 NB = 1796.5367 1-4 EEL = 24410.9459 VDWAALS = 52434.5262 EELEC = -485590.0605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 245158.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318124.0657 EKtot = 78124.1888 EPtot = -396248.2545 BOND = 1360.3167 ANGLE = 3668.5603 DIHED = 5292.4785 1-4 NB = 1800.1295 1-4 EEL = 24336.2600 VDWAALS = 52798.9457 EELEC = -485504.9452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 245159.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318123.1623 EKtot = 77923.9738 EPtot = -396047.1361 BOND = 1355.9473 ANGLE = 3674.7942 DIHED = 5370.0710 1-4 NB = 1744.9129 1-4 EEL = 24357.6615 VDWAALS = 53171.1069 EELEC = -485721.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3864E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 245160.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318123.3829 EKtot = 78272.2021 EPtot = -396395.5850 BOND = 1403.0659 ANGLE = 3657.9651 DIHED = 5367.8443 1-4 NB = 1776.5225 1-4 EEL = 24388.2929 VDWAALS = 52384.6433 EELEC = -485373.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 245161.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318122.3051 EKtot = 77976.7436 EPtot = -396099.0487 BOND = 1430.0597 ANGLE = 3671.6940 DIHED = 5330.0370 1-4 NB = 1792.6591 1-4 EEL = 24325.6434 VDWAALS = 52007.6690 EELEC = -484656.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 245162.000 TEMP(K) = 299.97 PRESS = 0.0 Etot = -318122.2900 EKtot = 77691.2036 EPtot = -395813.4936 BOND = 1376.5002 ANGLE = 3674.6601 DIHED = 5369.3910 1-4 NB = 1800.5411 1-4 EEL = 24365.5895 VDWAALS = 52266.6313 EELEC = -484666.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 245163.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318123.5509 EKtot = 78106.3385 EPtot = -396229.8894 BOND = 1436.8022 ANGLE = 3670.8302 DIHED = 5359.7053 1-4 NB = 1775.6502 1-4 EEL = 24344.5733 VDWAALS = 52866.6110 EELEC = -485684.0614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6068E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 245164.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318122.3517 EKtot = 78142.4789 EPtot = -396264.8306 BOND = 1391.6628 ANGLE = 3767.3177 DIHED = 5362.5331 1-4 NB = 1798.0799 1-4 EEL = 24418.6627 VDWAALS = 52810.0061 EELEC = -485813.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 245165.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318125.3893 EKtot = 78059.4660 EPtot = -396184.8553 BOND = 1406.7489 ANGLE = 3717.3071 DIHED = 5363.4125 1-4 NB = 1826.1416 1-4 EEL = 24417.9734 VDWAALS = 52659.0198 EELEC = -485575.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 245166.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318124.0680 EKtot = 78438.3729 EPtot = -396562.4409 BOND = 1413.2867 ANGLE = 3744.9829 DIHED = 5336.0576 1-4 NB = 1803.2951 1-4 EEL = 24345.3380 VDWAALS = 52934.3885 EELEC = -486139.7896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 245167.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318122.8743 EKtot = 78005.9372 EPtot = -396128.8116 BOND = 1411.8412 ANGLE = 3732.8785 DIHED = 5358.2636 1-4 NB = 1797.9289 1-4 EEL = 24347.3039 VDWAALS = 52506.4085 EELEC = -485283.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 245168.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318124.6176 EKtot = 77789.6018 EPtot = -395914.2194 BOND = 1405.0297 ANGLE = 3723.3639 DIHED = 5339.5676 1-4 NB = 1835.9835 1-4 EEL = 24370.3102 VDWAALS = 52117.3400 EELEC = -484705.8143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 245169.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318124.3714 EKtot = 77984.8030 EPtot = -396109.1744 BOND = 1406.8192 ANGLE = 3726.4917 DIHED = 5339.0107 1-4 NB = 1781.7385 1-4 EEL = 24323.3584 VDWAALS = 52631.9153 EELEC = -485318.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 245170.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318123.2870 EKtot = 77916.6546 EPtot = -396039.9416 BOND = 1378.4983 ANGLE = 3715.4138 DIHED = 5346.3326 1-4 NB = 1776.5549 1-4 EEL = 24374.8026 VDWAALS = 51867.6368 EELEC = -484499.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 245171.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318125.0130 EKtot = 78134.9869 EPtot = -396259.9998 BOND = 1419.0570 ANGLE = 3712.9796 DIHED = 5351.7501 1-4 NB = 1781.2318 1-4 EEL = 24365.4239 VDWAALS = 52866.9884 EELEC = -485757.4307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 245172.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318123.2647 EKtot = 77777.5381 EPtot = -395900.8029 BOND = 1365.4799 ANGLE = 3780.9661 DIHED = 5352.4724 1-4 NB = 1803.5395 1-4 EEL = 24441.0879 VDWAALS = 52289.5656 EELEC = -484933.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 245173.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318122.8815 EKtot = 77819.3622 EPtot = -395942.2437 BOND = 1419.2914 ANGLE = 3674.2081 DIHED = 5373.9540 1-4 NB = 1776.7781 1-4 EEL = 24391.8258 VDWAALS = 52593.0664 EELEC = -485171.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 245174.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318124.2469 EKtot = 78422.7710 EPtot = -396547.0179 BOND = 1348.8205 ANGLE = 3683.3593 DIHED = 5368.8610 1-4 NB = 1811.9973 1-4 EEL = 24411.6381 VDWAALS = 52450.6286 EELEC = -485622.3227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 245175.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318122.5241 EKtot = 77781.6685 EPtot = -395904.1926 BOND = 1495.4724 ANGLE = 3660.0250 DIHED = 5332.8354 1-4 NB = 1747.5211 1-4 EEL = 24333.7315 VDWAALS = 52353.2611 EELEC = -484827.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 245176.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318123.3536 EKtot = 77885.9922 EPtot = -396009.3458 BOND = 1417.3242 ANGLE = 3690.9597 DIHED = 5351.0873 1-4 NB = 1795.6310 1-4 EEL = 24329.3311 VDWAALS = 52243.3683 EELEC = -484837.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 245177.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318123.2346 EKtot = 78211.7925 EPtot = -396335.0271 BOND = 1387.1646 ANGLE = 3726.1830 DIHED = 5380.5705 1-4 NB = 1799.0493 1-4 EEL = 24369.9123 VDWAALS = 52880.8715 EELEC = -485878.7781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 245178.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318123.0751 EKtot = 78116.5825 EPtot = -396239.6577 BOND = 1411.2565 ANGLE = 3731.2388 DIHED = 5363.4729 1-4 NB = 1777.9698 1-4 EEL = 24360.9855 VDWAALS = 51948.7362 EELEC = -484833.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5659E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 245179.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318122.0715 EKtot = 77988.2770 EPtot = -396110.3485 BOND = 1416.5307 ANGLE = 3643.7643 DIHED = 5408.7995 1-4 NB = 1801.4559 1-4 EEL = 24397.6569 VDWAALS = 52099.9051 EELEC = -484878.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 245180.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318122.7539 EKtot = 78222.1752 EPtot = -396344.9291 BOND = 1380.0448 ANGLE = 3707.4765 DIHED = 5392.7765 1-4 NB = 1749.6373 1-4 EEL = 24312.1318 VDWAALS = 52218.0543 EELEC = -485105.0503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 245181.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318122.7003 EKtot = 77891.8188 EPtot = -396014.5192 BOND = 1382.6684 ANGLE = 3725.8221 DIHED = 5377.7496 1-4 NB = 1787.9897 1-4 EEL = 24344.9780 VDWAALS = 52050.7886 EELEC = -484684.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5358E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 245182.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318123.0589 EKtot = 78325.5532 EPtot = -396448.6121 BOND = 1417.1721 ANGLE = 3691.7973 DIHED = 5333.3315 1-4 NB = 1799.2059 1-4 EEL = 24403.6712 VDWAALS = 52419.6232 EELEC = -485513.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 245183.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318123.3471 EKtot = 77908.0732 EPtot = -396031.4203 BOND = 1391.5467 ANGLE = 3638.7457 DIHED = 5394.6849 1-4 NB = 1770.1028 1-4 EEL = 24310.9745 VDWAALS = 52306.4283 EELEC = -484843.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 245184.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318122.1415 EKtot = 78073.5870 EPtot = -396195.7285 BOND = 1394.4106 ANGLE = 3702.3829 DIHED = 5365.6600 1-4 NB = 1793.9018 1-4 EEL = 24436.4720 VDWAALS = 52413.0405 EELEC = -485301.5963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 245185.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318123.9159 EKtot = 78171.9492 EPtot = -396295.8652 BOND = 1406.6867 ANGLE = 3625.5564 DIHED = 5285.3658 1-4 NB = 1829.4867 1-4 EEL = 24437.1108 VDWAALS = 52249.4663 EELEC = -485129.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 245186.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318122.7880 EKtot = 77932.9712 EPtot = -396055.7593 BOND = 1435.2449 ANGLE = 3662.3888 DIHED = 5359.9607 1-4 NB = 1780.1762 1-4 EEL = 24380.7147 VDWAALS = 52392.9007 EELEC = -485067.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 245187.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318123.7461 EKtot = 78217.1012 EPtot = -396340.8473 BOND = 1340.8639 ANGLE = 3737.0431 DIHED = 5419.6691 1-4 NB = 1781.6904 1-4 EEL = 24338.6503 VDWAALS = 52743.4479 EELEC = -485702.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 245188.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318124.3699 EKtot = 78281.0066 EPtot = -396405.3765 BOND = 1348.8884 ANGLE = 3771.0724 DIHED = 5348.9182 1-4 NB = 1799.3515 1-4 EEL = 24366.4841 VDWAALS = 52343.8519 EELEC = -485383.9431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 245189.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318123.6307 EKtot = 78022.5654 EPtot = -396146.1961 BOND = 1409.5490 ANGLE = 3668.9397 DIHED = 5338.5295 1-4 NB = 1786.9624 1-4 EEL = 24399.0762 VDWAALS = 52011.6563 EELEC = -484760.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1778E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 245190.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318125.3223 EKtot = 78240.8607 EPtot = -396366.1829 BOND = 1379.6285 ANGLE = 3640.7691 DIHED = 5359.4239 1-4 NB = 1821.4028 1-4 EEL = 24369.4801 VDWAALS = 52836.3742 EELEC = -485773.2615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 245191.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318123.4147 EKtot = 78144.4252 EPtot = -396267.8398 BOND = 1370.6925 ANGLE = 3648.7946 DIHED = 5372.1485 1-4 NB = 1795.1091 1-4 EEL = 24342.9309 VDWAALS = 52584.3289 EELEC = -485381.8443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 245192.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318123.4105 EKtot = 78242.0923 EPtot = -396365.5029 BOND = 1351.1747 ANGLE = 3737.9235 DIHED = 5371.3789 1-4 NB = 1791.3722 1-4 EEL = 24357.4474 VDWAALS = 52653.4337 EELEC = -485628.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 245193.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318123.3698 EKtot = 77893.6048 EPtot = -396016.9747 BOND = 1368.8299 ANGLE = 3735.6492 DIHED = 5363.1825 1-4 NB = 1813.1490 1-4 EEL = 24349.2358 VDWAALS = 52280.9733 EELEC = -484927.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 245194.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318124.5975 EKtot = 78322.4143 EPtot = -396447.0118 BOND = 1405.9210 ANGLE = 3663.3871 DIHED = 5389.0629 1-4 NB = 1753.1322 1-4 EEL = 24384.6773 VDWAALS = 52464.6646 EELEC = -485507.8569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 245195.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318122.4548 EKtot = 78098.2519 EPtot = -396220.7067 BOND = 1449.0523 ANGLE = 3651.9277 DIHED = 5378.3958 1-4 NB = 1798.7133 1-4 EEL = 24395.4688 VDWAALS = 52537.3981 EELEC = -485431.6627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 245196.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318121.1543 EKtot = 78009.7981 EPtot = -396130.9524 BOND = 1404.4167 ANGLE = 3768.9840 DIHED = 5383.8068 1-4 NB = 1784.7998 1-4 EEL = 24375.2876 VDWAALS = 52435.2835 EELEC = -485283.5308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 245197.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318122.6516 EKtot = 78233.2782 EPtot = -396355.9298 BOND = 1404.1046 ANGLE = 3734.3617 DIHED = 5390.5059 1-4 NB = 1787.0514 1-4 EEL = 24405.2634 VDWAALS = 52960.0087 EELEC = -486037.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 245198.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318124.0772 EKtot = 78219.1321 EPtot = -396343.2092 BOND = 1362.8716 ANGLE = 3708.3045 DIHED = 5364.2993 1-4 NB = 1801.2641 1-4 EEL = 24380.5890 VDWAALS = 52737.6955 EELEC = -485698.2331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 245199.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318124.0155 EKtot = 78186.7142 EPtot = -396310.7298 BOND = 1396.8726 ANGLE = 3791.2747 DIHED = 5403.5737 1-4 NB = 1772.5039 1-4 EEL = 24309.8683 VDWAALS = 52475.8154 EELEC = -485460.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5821E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 245200.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318124.3641 EKtot = 78195.6861 EPtot = -396320.0501 BOND = 1390.5142 ANGLE = 3691.8685 DIHED = 5384.1201 1-4 NB = 1811.2691 1-4 EEL = 24422.3840 VDWAALS = 52668.2674 EELEC = -485688.4735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 245201.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318123.6776 EKtot = 77951.5994 EPtot = -396075.2770 BOND = 1393.4501 ANGLE = 3656.4839 DIHED = 5403.3890 1-4 NB = 1805.4983 1-4 EEL = 24353.0829 VDWAALS = 52501.5177 EELEC = -485188.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 245202.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318122.6916 EKtot = 78108.2097 EPtot = -396230.9013 BOND = 1425.0313 ANGLE = 3697.1420 DIHED = 5411.5294 1-4 NB = 1800.2964 1-4 EEL = 24358.8567 VDWAALS = 51978.8319 EELEC = -484902.5890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 245203.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318123.4676 EKtot = 78011.3225 EPtot = -396134.7901 BOND = 1370.5120 ANGLE = 3751.8706 DIHED = 5369.7314 1-4 NB = 1783.5754 1-4 EEL = 24341.7087 VDWAALS = 52115.7801 EELEC = -484867.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 245204.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318124.9267 EKtot = 78069.8698 EPtot = -396194.7964 BOND = 1405.6395 ANGLE = 3749.0123 DIHED = 5372.4237 1-4 NB = 1786.2818 1-4 EEL = 24286.3559 VDWAALS = 52890.1273 EELEC = -485684.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 245205.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318125.0274 EKtot = 78300.7123 EPtot = -396425.7397 BOND = 1410.2230 ANGLE = 3792.8128 DIHED = 5404.8314 1-4 NB = 1792.1771 1-4 EEL = 24285.6991 VDWAALS = 52329.4291 EELEC = -485440.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 245206.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318122.0835 EKtot = 78177.7669 EPtot = -396299.8504 BOND = 1403.3248 ANGLE = 3747.8771 DIHED = 5370.6436 1-4 NB = 1800.5373 1-4 EEL = 24341.3144 VDWAALS = 52198.4260 EELEC = -485161.9737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 245207.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318122.5592 EKtot = 78151.2507 EPtot = -396273.8099 BOND = 1438.2745 ANGLE = 3803.9423 DIHED = 5346.1705 1-4 NB = 1778.4222 1-4 EEL = 24312.2826 VDWAALS = 52085.4483 EELEC = -485038.3503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 245208.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318123.4616 EKtot = 77979.3946 EPtot = -396102.8562 BOND = 1395.7368 ANGLE = 3751.0709 DIHED = 5347.3134 1-4 NB = 1821.3655 1-4 EEL = 24338.2689 VDWAALS = 52525.0179 EELEC = -485281.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 245209.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318123.6098 EKtot = 78389.7873 EPtot = -396513.3971 BOND = 1420.7219 ANGLE = 3743.3341 DIHED = 5347.4270 1-4 NB = 1809.1402 1-4 EEL = 24459.3362 VDWAALS = 52605.5284 EELEC = -485898.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 245210.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318124.7002 EKtot = 78148.6254 EPtot = -396273.3256 BOND = 1380.8191 ANGLE = 3753.0063 DIHED = 5368.9453 1-4 NB = 1783.1655 1-4 EEL = 24369.0890 VDWAALS = 52330.3146 EELEC = -485258.6655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3583E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 245211.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318124.1120 EKtot = 78210.4171 EPtot = -396334.5292 BOND = 1440.5414 ANGLE = 3737.5597 DIHED = 5340.3181 1-4 NB = 1785.6840 1-4 EEL = 24341.0138 VDWAALS = 52743.4179 EELEC = -485723.0640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 245212.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318123.8163 EKtot = 77939.0252 EPtot = -396062.8415 BOND = 1384.9458 ANGLE = 3852.9558 DIHED = 5374.7174 1-4 NB = 1789.2958 1-4 EEL = 24375.5570 VDWAALS = 52973.2893 EELEC = -485813.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8830E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 245213.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318121.8492 EKtot = 78183.6809 EPtot = -396305.5301 BOND = 1449.9864 ANGLE = 3818.5414 DIHED = 5324.8030 1-4 NB = 1783.9441 1-4 EEL = 24317.9545 VDWAALS = 52620.0253 EELEC = -485620.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 245214.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318122.7472 EKtot = 78124.8161 EPtot = -396247.5633 BOND = 1367.5616 ANGLE = 3797.9067 DIHED = 5387.0333 1-4 NB = 1797.1370 1-4 EEL = 24347.7961 VDWAALS = 52792.1269 EELEC = -485737.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 245215.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318123.6543 EKtot = 78150.1818 EPtot = -396273.8361 BOND = 1394.0928 ANGLE = 3759.9505 DIHED = 5384.7136 1-4 NB = 1780.8480 1-4 EEL = 24360.6471 VDWAALS = 52288.4778 EELEC = -485242.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 245216.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318125.1724 EKtot = 78139.9495 EPtot = -396265.1219 BOND = 1458.0046 ANGLE = 3736.4546 DIHED = 5338.2454 1-4 NB = 1766.1230 1-4 EEL = 24294.2682 VDWAALS = 52344.9235 EELEC = -485203.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 245217.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318121.9065 EKtot = 78185.0332 EPtot = -396306.9397 BOND = 1384.6683 ANGLE = 3814.1427 DIHED = 5364.7433 1-4 NB = 1773.4212 1-4 EEL = 24318.9725 VDWAALS = 52551.0329 EELEC = -485513.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 245218.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318123.1810 EKtot = 78277.9754 EPtot = -396401.1564 BOND = 1374.6090 ANGLE = 3752.7064 DIHED = 5366.0395 1-4 NB = 1768.6014 1-4 EEL = 24314.0616 VDWAALS = 52572.9971 EELEC = -485550.1713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 245219.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318124.6837 EKtot = 78140.8428 EPtot = -396265.5266 BOND = 1356.2916 ANGLE = 3721.1392 DIHED = 5349.4222 1-4 NB = 1808.0257 1-4 EEL = 24385.8109 VDWAALS = 53036.7719 EELEC = -485922.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 245220.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318123.9745 EKtot = 78088.6207 EPtot = -396212.5952 BOND = 1443.0601 ANGLE = 3711.4926 DIHED = 5381.0894 1-4 NB = 1747.4743 1-4 EEL = 24370.6956 VDWAALS = 52588.4828 EELEC = -485454.8901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 245221.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318122.6908 EKtot = 77951.1755 EPtot = -396073.8663 BOND = 1399.9844 ANGLE = 3739.9838 DIHED = 5376.6871 1-4 NB = 1786.4394 1-4 EEL = 24337.3925 VDWAALS = 52510.1823 EELEC = -485224.5356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 245222.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318123.8851 EKtot = 77849.0566 EPtot = -395972.9418 BOND = 1416.3723 ANGLE = 3694.3082 DIHED = 5358.3502 1-4 NB = 1796.3586 1-4 EEL = 24375.2019 VDWAALS = 52262.5588 EELEC = -484876.0918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 245223.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318122.4088 EKtot = 78016.5650 EPtot = -396138.9738 BOND = 1368.0540 ANGLE = 3740.5815 DIHED = 5386.2105 1-4 NB = 1810.8037 1-4 EEL = 24383.0238 VDWAALS = 52296.7675 EELEC = -485124.4148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 245224.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -318122.3250 EKtot = 78536.9531 EPtot = -396659.2782 BOND = 1383.0137 ANGLE = 3743.5751 DIHED = 5375.0166 1-4 NB = 1793.4813 1-4 EEL = 24382.5694 VDWAALS = 52272.7764 EELEC = -485609.7107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 245225.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318122.3720 EKtot = 78211.4905 EPtot = -396333.8626 BOND = 1426.1847 ANGLE = 3725.0645 DIHED = 5343.7855 1-4 NB = 1832.0098 1-4 EEL = 24386.3928 VDWAALS = 52186.1950 EELEC = -485233.4947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 245226.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318122.6723 EKtot = 77903.6525 EPtot = -396026.3249 BOND = 1378.0957 ANGLE = 3752.8357 DIHED = 5373.3371 1-4 NB = 1782.4668 1-4 EEL = 24333.9813 VDWAALS = 52032.6460 EELEC = -484679.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 245227.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318123.9462 EKtot = 78524.0654 EPtot = -396648.0116 BOND = 1376.5528 ANGLE = 3726.5390 DIHED = 5384.8527 1-4 NB = 1803.8503 1-4 EEL = 24428.7160 VDWAALS = 52402.3784 EELEC = -485770.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 245228.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318122.0502 EKtot = 77808.2090 EPtot = -395930.2592 BOND = 1421.9440 ANGLE = 3729.9789 DIHED = 5346.8455 1-4 NB = 1784.1692 1-4 EEL = 24391.2730 VDWAALS = 51994.2221 EELEC = -484598.6919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 245229.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318122.5576 EKtot = 78049.9493 EPtot = -396172.5069 BOND = 1402.4977 ANGLE = 3786.2488 DIHED = 5361.1714 1-4 NB = 1775.9221 1-4 EEL = 24340.3370 VDWAALS = 52028.1690 EELEC = -484866.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 245230.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318121.7308 EKtot = 78223.2660 EPtot = -396344.9968 BOND = 1390.3899 ANGLE = 3724.2639 DIHED = 5347.9132 1-4 NB = 1762.2777 1-4 EEL = 24368.2125 VDWAALS = 52520.6789 EELEC = -485458.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 245231.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318122.9873 EKtot = 78189.3425 EPtot = -396312.3297 BOND = 1414.4988 ANGLE = 3779.4214 DIHED = 5375.9275 1-4 NB = 1778.9841 1-4 EEL = 24331.7514 VDWAALS = 52786.6050 EELEC = -485779.5180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 245232.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318122.0804 EKtot = 78150.9152 EPtot = -396272.9956 BOND = 1429.6669 ANGLE = 3717.1045 DIHED = 5404.6886 1-4 NB = 1764.6192 1-4 EEL = 24317.7909 VDWAALS = 52564.2718 EELEC = -485471.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 245233.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318123.0177 EKtot = 78190.2231 EPtot = -396313.2408 BOND = 1399.6232 ANGLE = 3632.2270 DIHED = 5364.8183 1-4 NB = 1797.5020 1-4 EEL = 24391.9244 VDWAALS = 52140.2024 EELEC = -485039.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 245234.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318122.7050 EKtot = 78134.0648 EPtot = -396256.7698 BOND = 1405.2920 ANGLE = 3699.7420 DIHED = 5354.8462 1-4 NB = 1803.3655 1-4 EEL = 24416.2538 VDWAALS = 52760.1106 EELEC = -485696.3799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 245235.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318125.1077 EKtot = 78439.0857 EPtot = -396564.1933 BOND = 1371.5016 ANGLE = 3732.3485 DIHED = 5396.2605 1-4 NB = 1819.8813 1-4 EEL = 24399.8510 VDWAALS = 52553.6111 EELEC = -485837.6473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 245236.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318124.9215 EKtot = 78402.1533 EPtot = -396527.0748 BOND = 1402.9200 ANGLE = 3752.0309 DIHED = 5347.3378 1-4 NB = 1804.4103 1-4 EEL = 24440.4751 VDWAALS = 52404.4983 EELEC = -485678.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 245237.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318122.7066 EKtot = 78115.0514 EPtot = -396237.7580 BOND = 1389.9631 ANGLE = 3693.7517 DIHED = 5345.6683 1-4 NB = 1792.2517 1-4 EEL = 24344.5141 VDWAALS = 53200.9616 EELEC = -486004.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 245238.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318124.3991 EKtot = 78201.4223 EPtot = -396325.8214 BOND = 1440.6457 ANGLE = 3752.2171 DIHED = 5353.5559 1-4 NB = 1762.6197 1-4 EEL = 24367.0321 VDWAALS = 52960.5635 EELEC = -485962.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 245239.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318121.6395 EKtot = 78103.3967 EPtot = -396225.0362 BOND = 1412.5655 ANGLE = 3728.0480 DIHED = 5356.3390 1-4 NB = 1776.3734 1-4 EEL = 24353.7477 VDWAALS = 52580.7484 EELEC = -485432.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 245240.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318123.4808 EKtot = 77932.4300 EPtot = -396055.9109 BOND = 1419.2658 ANGLE = 3687.6987 DIHED = 5391.0962 1-4 NB = 1784.1700 1-4 EEL = 24382.9679 VDWAALS = 53306.5097 EELEC = -486027.6191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 245241.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318124.9089 EKtot = 78069.5768 EPtot = -396194.4857 BOND = 1406.9939 ANGLE = 3683.2744 DIHED = 5368.6462 1-4 NB = 1809.8229 1-4 EEL = 24429.4022 VDWAALS = 52764.5867 EELEC = -485657.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 245242.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318122.0511 EKtot = 77964.5607 EPtot = -396086.6118 BOND = 1450.1072 ANGLE = 3667.5654 DIHED = 5353.0363 1-4 NB = 1776.4019 1-4 EEL = 24422.3219 VDWAALS = 52563.2612 EELEC = -485319.3056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 245243.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318124.4432 EKtot = 78223.3797 EPtot = -396347.8229 BOND = 1421.6390 ANGLE = 3694.1887 DIHED = 5351.7545 1-4 NB = 1781.2651 1-4 EEL = 24438.4953 VDWAALS = 52239.7106 EELEC = -485274.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 245244.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318123.2891 EKtot = 77895.8364 EPtot = -396019.1255 BOND = 1378.2386 ANGLE = 3713.4268 DIHED = 5321.8773 1-4 NB = 1833.5295 1-4 EEL = 24372.1892 VDWAALS = 52745.9101 EELEC = -485384.2971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 245245.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318124.5924 EKtot = 78206.6430 EPtot = -396331.2354 BOND = 1396.6023 ANGLE = 3723.8848 DIHED = 5403.1807 1-4 NB = 1812.4847 1-4 EEL = 24378.8483 VDWAALS = 52601.3923 EELEC = -485647.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1613E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 245246.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318123.5326 EKtot = 78291.0591 EPtot = -396414.5918 BOND = 1400.4166 ANGLE = 3673.2535 DIHED = 5394.5800 1-4 NB = 1772.0558 1-4 EEL = 24378.6059 VDWAALS = 52487.6207 EELEC = -485521.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 245247.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318124.9463 EKtot = 77910.7865 EPtot = -396035.7328 BOND = 1419.0557 ANGLE = 3618.1867 DIHED = 5324.4696 1-4 NB = 1786.6359 1-4 EEL = 24396.8614 VDWAALS = 52526.0121 EELEC = -485106.9542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 245248.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318124.8804 EKtot = 78108.1861 EPtot = -396233.0664 BOND = 1401.4122 ANGLE = 3635.7137 DIHED = 5356.5170 1-4 NB = 1799.7934 1-4 EEL = 24397.7307 VDWAALS = 52357.5953 EELEC = -485181.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 245249.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318123.6072 EKtot = 78186.7682 EPtot = -396310.3754 BOND = 1359.8719 ANGLE = 3671.9668 DIHED = 5367.5727 1-4 NB = 1774.7818 1-4 EEL = 24421.1187 VDWAALS = 52214.5941 EELEC = -485120.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 245250.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318123.1546 EKtot = 78088.8378 EPtot = -396211.9924 BOND = 1379.8573 ANGLE = 3629.2954 DIHED = 5380.3999 1-4 NB = 1789.8629 1-4 EEL = 24404.6995 VDWAALS = 52757.2744 EELEC = -485553.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 245251.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318121.4025 EKtot = 78070.8853 EPtot = -396192.2878 BOND = 1391.3077 ANGLE = 3674.1642 DIHED = 5399.2373 1-4 NB = 1801.7537 1-4 EEL = 24395.4231 VDWAALS = 52217.9411 EELEC = -485072.1150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 245252.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318123.3311 EKtot = 78029.0986 EPtot = -396152.4296 BOND = 1369.7137 ANGLE = 3714.2058 DIHED = 5382.3953 1-4 NB = 1781.1353 1-4 EEL = 24477.4039 VDWAALS = 52569.8218 EELEC = -485447.1054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 245253.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318123.0712 EKtot = 78044.9856 EPtot = -396168.0568 BOND = 1387.9916 ANGLE = 3748.9496 DIHED = 5345.4833 1-4 NB = 1791.7559 1-4 EEL = 24404.3390 VDWAALS = 52126.6521 EELEC = -484973.2283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 245254.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318122.9659 EKtot = 78054.3839 EPtot = -396177.3498 BOND = 1397.1263 ANGLE = 3644.6930 DIHED = 5346.2914 1-4 NB = 1824.0359 1-4 EEL = 24430.9655 VDWAALS = 52633.7461 EELEC = -485454.2080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 245255.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318123.1084 EKtot = 77923.3766 EPtot = -396046.4850 BOND = 1383.6407 ANGLE = 3720.8592 DIHED = 5337.7309 1-4 NB = 1777.4137 1-4 EEL = 24454.5803 VDWAALS = 52490.5508 EELEC = -485211.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 245256.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318121.5353 EKtot = 77757.3587 EPtot = -395878.8941 BOND = 1392.0468 ANGLE = 3736.3638 DIHED = 5354.7070 1-4 NB = 1772.8885 1-4 EEL = 24310.9197 VDWAALS = 52314.7031 EELEC = -484760.5230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 245257.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318123.7140 EKtot = 78104.6703 EPtot = -396228.3843 BOND = 1391.6280 ANGLE = 3725.1517 DIHED = 5355.0705 1-4 NB = 1768.5719 1-4 EEL = 24357.0409 VDWAALS = 52702.2367 EELEC = -485528.0840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 245258.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318121.3635 EKtot = 77985.9165 EPtot = -396107.2801 BOND = 1367.2106 ANGLE = 3760.1101 DIHED = 5326.5229 1-4 NB = 1783.7414 1-4 EEL = 24350.8802 VDWAALS = 52249.7894 EELEC = -484945.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 245259.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318122.5021 EKtot = 78139.4187 EPtot = -396261.9207 BOND = 1372.2061 ANGLE = 3725.6403 DIHED = 5317.0178 1-4 NB = 1784.5396 1-4 EEL = 24353.2040 VDWAALS = 52455.0376 EELEC = -485269.5661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9286E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 245260.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318123.1685 EKtot = 77936.6413 EPtot = -396059.8098 BOND = 1394.4704 ANGLE = 3729.1572 DIHED = 5419.7720 1-4 NB = 1788.7951 1-4 EEL = 24380.0600 VDWAALS = 52487.8919 EELEC = -485259.9563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 245261.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318121.6674 EKtot = 78201.3515 EPtot = -396323.0189 BOND = 1429.7675 ANGLE = 3768.3539 DIHED = 5340.1684 1-4 NB = 1801.5933 1-4 EEL = 24402.0524 VDWAALS = 52865.4065 EELEC = -485930.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 245262.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318122.6026 EKtot = 78321.2330 EPtot = -396443.8356 BOND = 1425.0852 ANGLE = 3698.8625 DIHED = 5376.7240 1-4 NB = 1787.4316 1-4 EEL = 24371.7759 VDWAALS = 52588.5421 EELEC = -485692.2570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 245263.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318123.6879 EKtot = 78035.0491 EPtot = -396158.7371 BOND = 1360.2941 ANGLE = 3664.1526 DIHED = 5376.4212 1-4 NB = 1777.0989 1-4 EEL = 24365.4644 VDWAALS = 52107.6749 EELEC = -484809.8433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 245264.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318122.0419 EKtot = 78251.9867 EPtot = -396374.0286 BOND = 1418.0905 ANGLE = 3767.1254 DIHED = 5386.8279 1-4 NB = 1783.6916 1-4 EEL = 24355.8454 VDWAALS = 52499.3816 EELEC = -485584.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 245265.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318121.4889 EKtot = 77884.5482 EPtot = -396006.0371 BOND = 1368.6466 ANGLE = 3709.2440 DIHED = 5394.3596 1-4 NB = 1786.9297 1-4 EEL = 24354.9496 VDWAALS = 52083.9190 EELEC = -484704.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 245266.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318123.1259 EKtot = 78225.2937 EPtot = -396348.4197 BOND = 1407.5343 ANGLE = 3776.0042 DIHED = 5392.6670 1-4 NB = 1761.7201 1-4 EEL = 24249.5029 VDWAALS = 52784.3493 EELEC = -485720.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 245267.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318123.1242 EKtot = 78222.9446 EPtot = -396346.0688 BOND = 1324.9550 ANGLE = 3789.4959 DIHED = 5388.9119 1-4 NB = 1797.9776 1-4 EEL = 24416.4899 VDWAALS = 52309.3878 EELEC = -485373.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 245268.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318122.7426 EKtot = 78378.3111 EPtot = -396501.0537 BOND = 1374.6668 ANGLE = 3696.1389 DIHED = 5374.2087 1-4 NB = 1775.8845 1-4 EEL = 24338.8760 VDWAALS = 52789.0660 EELEC = -485849.8945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 245269.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318121.9120 EKtot = 78192.2056 EPtot = -396314.1177 BOND = 1380.8007 ANGLE = 3626.7327 DIHED = 5355.0599 1-4 NB = 1795.3411 1-4 EEL = 24412.8291 VDWAALS = 52642.6164 EELEC = -485527.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 245270.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318122.8448 EKtot = 77967.5017 EPtot = -396090.3465 BOND = 1343.4037 ANGLE = 3708.7065 DIHED = 5408.4767 1-4 NB = 1788.3679 1-4 EEL = 24403.9984 VDWAALS = 52550.1359 EELEC = -485293.4356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 245271.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318121.9849 EKtot = 78259.5850 EPtot = -396381.5699 BOND = 1409.3040 ANGLE = 3687.6162 DIHED = 5389.3404 1-4 NB = 1781.3796 1-4 EEL = 24336.7693 VDWAALS = 52746.1844 EELEC = -485732.1638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 245272.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318123.1932 EKtot = 78289.7337 EPtot = -396412.9270 BOND = 1384.2577 ANGLE = 3634.9250 DIHED = 5385.5155 1-4 NB = 1784.1743 1-4 EEL = 24450.3221 VDWAALS = 52419.7304 EELEC = -485471.8520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 245273.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318122.8441 EKtot = 78179.4590 EPtot = -396302.3031 BOND = 1431.6629 ANGLE = 3647.4884 DIHED = 5372.1481 1-4 NB = 1767.7845 1-4 EEL = 24352.1733 VDWAALS = 51977.7787 EELEC = -484851.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 245274.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318121.7025 EKtot = 78163.9583 EPtot = -396285.6608 BOND = 1415.5759 ANGLE = 3671.0400 DIHED = 5348.9892 1-4 NB = 1779.5339 1-4 EEL = 24355.8138 VDWAALS = 52228.3600 EELEC = -485084.9736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 245275.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318123.6105 EKtot = 78199.6673 EPtot = -396323.2778 BOND = 1395.4503 ANGLE = 3709.5504 DIHED = 5406.6757 1-4 NB = 1796.3340 1-4 EEL = 24417.9135 VDWAALS = 52619.6358 EELEC = -485668.8376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 245276.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318123.0739 EKtot = 78164.4648 EPtot = -396287.5387 BOND = 1383.9198 ANGLE = 3705.1301 DIHED = 5401.9734 1-4 NB = 1798.0719 1-4 EEL = 24355.7191 VDWAALS = 52757.2040 EELEC = -485689.5571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 245277.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318123.4293 EKtot = 78283.7221 EPtot = -396407.1514 BOND = 1387.4703 ANGLE = 3712.6156 DIHED = 5377.8899 1-4 NB = 1810.0978 1-4 EEL = 24405.7736 VDWAALS = 52543.8880 EELEC = -485644.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 245278.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318124.1102 EKtot = 78528.9276 EPtot = -396653.0378 BOND = 1370.7395 ANGLE = 3724.7298 DIHED = 5376.7686 1-4 NB = 1795.2687 1-4 EEL = 24402.9034 VDWAALS = 52721.8137 EELEC = -486045.2614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 245279.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318122.4136 EKtot = 78079.0473 EPtot = -396201.4609 BOND = 1439.4925 ANGLE = 3719.7484 DIHED = 5421.5766 1-4 NB = 1774.4899 1-4 EEL = 24352.6805 VDWAALS = 52522.2216 EELEC = -485431.6703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 245280.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318123.7642 EKtot = 78171.1048 EPtot = -396294.8690 BOND = 1390.1166 ANGLE = 3694.2956 DIHED = 5374.3257 1-4 NB = 1807.1794 1-4 EEL = 24411.6723 VDWAALS = 52264.6378 EELEC = -485237.0963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 245281.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318123.1051 EKtot = 78008.1189 EPtot = -396131.2240 BOND = 1394.9243 ANGLE = 3745.4501 DIHED = 5362.0132 1-4 NB = 1774.5888 1-4 EEL = 24415.5504 VDWAALS = 52468.6137 EELEC = -485292.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 245282.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318121.8441 EKtot = 77988.7228 EPtot = -396110.5669 BOND = 1340.9607 ANGLE = 3759.3755 DIHED = 5367.6884 1-4 NB = 1803.0794 1-4 EEL = 24416.0712 VDWAALS = 51955.0332 EELEC = -484752.7752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 245283.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318122.8940 EKtot = 78053.9791 EPtot = -396176.8731 BOND = 1369.8126 ANGLE = 3691.8040 DIHED = 5354.0554 1-4 NB = 1791.8250 1-4 EEL = 24342.4987 VDWAALS = 52263.1464 EELEC = -484990.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 245284.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318123.9300 EKtot = 78128.7056 EPtot = -396252.6356 BOND = 1396.9995 ANGLE = 3613.0579 DIHED = 5369.2049 1-4 NB = 1796.9124 1-4 EEL = 24400.4398 VDWAALS = 52504.7160 EELEC = -485333.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 245285.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318123.0833 EKtot = 78354.4946 EPtot = -396477.5779 BOND = 1385.8883 ANGLE = 3691.4777 DIHED = 5356.7147 1-4 NB = 1805.2035 1-4 EEL = 24332.8658 VDWAALS = 52237.2893 EELEC = -485287.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 245286.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318122.4249 EKtot = 77956.9506 EPtot = -396079.3755 BOND = 1387.2845 ANGLE = 3703.8734 DIHED = 5336.6009 1-4 NB = 1764.3338 1-4 EEL = 24342.7546 VDWAALS = 52954.8216 EELEC = -485569.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 245287.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318122.3021 EKtot = 78043.7929 EPtot = -396166.0950 BOND = 1376.3493 ANGLE = 3733.7940 DIHED = 5350.3701 1-4 NB = 1758.7036 1-4 EEL = 24329.8613 VDWAALS = 52003.5035 EELEC = -484718.6768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 245288.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318123.3092 EKtot = 78193.3478 EPtot = -396316.6570 BOND = 1367.8514 ANGLE = 3619.7812 DIHED = 5365.8515 1-4 NB = 1806.8569 1-4 EEL = 24359.2020 VDWAALS = 52749.2256 EELEC = -485585.4256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 245289.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318123.9519 EKtot = 78282.6948 EPtot = -396406.6468 BOND = 1409.1360 ANGLE = 3623.5354 DIHED = 5390.3097 1-4 NB = 1792.2110 1-4 EEL = 24496.4518 VDWAALS = 53443.1266 EELEC = -486561.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 245290.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318125.0807 EKtot = 78402.9841 EPtot = -396528.0648 BOND = 1413.8181 ANGLE = 3658.1253 DIHED = 5395.4678 1-4 NB = 1802.2041 1-4 EEL = 24383.8942 VDWAALS = 52452.2779 EELEC = -485633.8523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 245291.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318124.3041 EKtot = 78373.6563 EPtot = -396497.9603 BOND = 1342.5788 ANGLE = 3674.8641 DIHED = 5382.6735 1-4 NB = 1784.2475 1-4 EEL = 24361.5448 VDWAALS = 52330.7849 EELEC = -485374.6539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 245292.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318123.0849 EKtot = 78040.7804 EPtot = -396163.8652 BOND = 1365.0659 ANGLE = 3717.5448 DIHED = 5383.9011 1-4 NB = 1808.9091 1-4 EEL = 24415.7880 VDWAALS = 52445.1934 EELEC = -485300.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 245293.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318121.0654 EKtot = 78054.1532 EPtot = -396175.2187 BOND = 1399.5150 ANGLE = 3699.1410 DIHED = 5353.9937 1-4 NB = 1783.9028 1-4 EEL = 24317.2999 VDWAALS = 52445.7529 EELEC = -485174.8238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 245294.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318123.9213 EKtot = 78039.7630 EPtot = -396163.6844 BOND = 1370.2335 ANGLE = 3638.7915 DIHED = 5381.8884 1-4 NB = 1803.7649 1-4 EEL = 24335.9051 VDWAALS = 52673.0946 EELEC = -485367.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 245295.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318123.1028 EKtot = 78340.8725 EPtot = -396463.9753 BOND = 1330.1395 ANGLE = 3726.1549 DIHED = 5397.7701 1-4 NB = 1813.6057 1-4 EEL = 24395.7772 VDWAALS = 52125.5357 EELEC = -485252.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 245296.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318121.6736 EKtot = 78068.8786 EPtot = -396190.5521 BOND = 1403.9806 ANGLE = 3753.9825 DIHED = 5353.9188 1-4 NB = 1794.4670 1-4 EEL = 24306.6003 VDWAALS = 52753.7265 EELEC = -485557.2278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 245297.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318124.1103 EKtot = 78112.5599 EPtot = -396236.6703 BOND = 1422.7437 ANGLE = 3749.0290 DIHED = 5365.7138 1-4 NB = 1771.7395 1-4 EEL = 24320.3995 VDWAALS = 52092.5966 EELEC = -484958.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 245298.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318124.3150 EKtot = 78193.8801 EPtot = -396318.1952 BOND = 1416.8534 ANGLE = 3637.1903 DIHED = 5357.8248 1-4 NB = 1797.0582 1-4 EEL = 24356.3206 VDWAALS = 52736.7035 EELEC = -485620.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 245299.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318123.4024 EKtot = 78077.5660 EPtot = -396200.9684 BOND = 1348.6999 ANGLE = 3678.0528 DIHED = 5334.1783 1-4 NB = 1783.8042 1-4 EEL = 24362.2197 VDWAALS = 52833.5039 EELEC = -485541.4271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 245300.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318122.9956 EKtot = 78437.6557 EPtot = -396560.6512 BOND = 1381.3151 ANGLE = 3707.8506 DIHED = 5357.8111 1-4 NB = 1791.5068 1-4 EEL = 24328.3961 VDWAALS = 52654.3478 EELEC = -485781.8788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 245301.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318123.0423 EKtot = 78134.3536 EPtot = -396257.3960 BOND = 1370.7228 ANGLE = 3603.5601 DIHED = 5383.7673 1-4 NB = 1789.6358 1-4 EEL = 24318.2891 VDWAALS = 52923.4173 EELEC = -485646.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 245302.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318125.8236 EKtot = 78459.7618 EPtot = -396585.5854 BOND = 1365.3687 ANGLE = 3721.7292 DIHED = 5360.1823 1-4 NB = 1780.3893 1-4 EEL = 24355.1214 VDWAALS = 51952.7243 EELEC = -485121.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 245303.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318122.6998 EKtot = 78085.4242 EPtot = -396208.1240 BOND = 1322.8844 ANGLE = 3751.0862 DIHED = 5385.5664 1-4 NB = 1788.6369 1-4 EEL = 24420.0949 VDWAALS = 52335.8882 EELEC = -485212.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 245304.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318123.8426 EKtot = 78305.5429 EPtot = -396429.3855 BOND = 1405.2396 ANGLE = 3687.9687 DIHED = 5324.4509 1-4 NB = 1810.3255 1-4 EEL = 24399.1104 VDWAALS = 52388.4531 EELEC = -485444.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 245305.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318125.4144 EKtot = 78187.3869 EPtot = -396312.8013 BOND = 1378.1119 ANGLE = 3608.7638 DIHED = 5391.2679 1-4 NB = 1783.1624 1-4 EEL = 24424.4999 VDWAALS = 52410.3885 EELEC = -485308.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 245306.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318121.4157 EKtot = 77900.0560 EPtot = -396021.4717 BOND = 1405.6531 ANGLE = 3729.0284 DIHED = 5401.7453 1-4 NB = 1793.0739 1-4 EEL = 24339.0071 VDWAALS = 52542.9271 EELEC = -485232.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 245307.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318124.0869 EKtot = 78021.5404 EPtot = -396145.6272 BOND = 1324.9925 ANGLE = 3700.4596 DIHED = 5396.7693 1-4 NB = 1797.0776 1-4 EEL = 24344.7288 VDWAALS = 52543.0007 EELEC = -485252.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7658E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 245308.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318123.0117 EKtot = 77908.1175 EPtot = -396031.1291 BOND = 1342.0915 ANGLE = 3723.3130 DIHED = 5396.5019 1-4 NB = 1768.6895 1-4 EEL = 24346.5823 VDWAALS = 52004.2919 EELEC = -484612.5993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 245309.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318123.2590 EKtot = 78017.5285 EPtot = -396140.7874 BOND = 1385.3397 ANGLE = 3688.6360 DIHED = 5376.2973 1-4 NB = 1775.5681 1-4 EEL = 24303.1664 VDWAALS = 52244.3638 EELEC = -484914.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 245310.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318123.7962 EKtot = 78341.9629 EPtot = -396465.7592 BOND = 1393.3458 ANGLE = 3674.5523 DIHED = 5393.1929 1-4 NB = 1802.3119 1-4 EEL = 24432.1857 VDWAALS = 52425.3951 EELEC = -485586.7428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 245311.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318123.6454 EKtot = 78507.1613 EPtot = -396630.8066 BOND = 1331.7644 ANGLE = 3705.7458 DIHED = 5358.0087 1-4 NB = 1794.0681 1-4 EEL = 24346.3972 VDWAALS = 52554.1267 EELEC = -485720.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 245312.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318124.3694 EKtot = 78333.8148 EPtot = -396458.1842 BOND = 1375.5222 ANGLE = 3732.3817 DIHED = 5380.8390 1-4 NB = 1821.9789 1-4 EEL = 24396.8698 VDWAALS = 52523.8800 EELEC = -485689.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 245313.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318122.7028 EKtot = 78155.0557 EPtot = -396277.7585 BOND = 1328.1421 ANGLE = 3795.2599 DIHED = 5427.1993 1-4 NB = 1785.4376 1-4 EEL = 24354.9540 VDWAALS = 52451.6167 EELEC = -485420.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 245314.000 TEMP(K) = 299.99 PRESS = 0.0 Etot = -318121.4649 EKtot = 77696.5048 EPtot = -395817.9697 BOND = 1441.9130 ANGLE = 3697.1960 DIHED = 5365.4780 1-4 NB = 1785.5458 1-4 EEL = 24388.1043 VDWAALS = 52584.1916 EELEC = -485080.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 245315.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318123.5229 EKtot = 78016.7838 EPtot = -396140.3066 BOND = 1360.3092 ANGLE = 3679.9935 DIHED = 5353.8595 1-4 NB = 1772.9959 1-4 EEL = 24355.6716 VDWAALS = 52057.1126 EELEC = -484720.2491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 245316.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318123.6090 EKtot = 77977.5705 EPtot = -396101.1795 BOND = 1406.0949 ANGLE = 3660.1619 DIHED = 5359.1063 1-4 NB = 1799.2834 1-4 EEL = 24317.0108 VDWAALS = 52227.3123 EELEC = -484870.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 245317.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318123.5932 EKtot = 78180.3251 EPtot = -396303.9183 BOND = 1412.1817 ANGLE = 3716.9264 DIHED = 5326.3515 1-4 NB = 1749.5328 1-4 EEL = 24344.0204 VDWAALS = 52028.4401 EELEC = -484881.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 245318.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318121.0446 EKtot = 77999.9720 EPtot = -396121.0166 BOND = 1412.0222 ANGLE = 3775.3669 DIHED = 5398.1716 1-4 NB = 1815.4784 1-4 EEL = 24407.9596 VDWAALS = 52212.6102 EELEC = -485142.6254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 245319.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318123.9909 EKtot = 78114.5913 EPtot = -396238.5822 BOND = 1406.9595 ANGLE = 3702.6424 DIHED = 5307.8092 1-4 NB = 1812.9289 1-4 EEL = 24376.2883 VDWAALS = 52842.5124 EELEC = -485687.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 245320.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318123.3694 EKtot = 78048.7946 EPtot = -396172.1640 BOND = 1363.4194 ANGLE = 3693.8083 DIHED = 5354.2142 1-4 NB = 1799.0563 1-4 EEL = 24413.7452 VDWAALS = 52146.8798 EELEC = -484943.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 245321.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318124.3357 EKtot = 78216.5845 EPtot = -396340.9203 BOND = 1381.3685 ANGLE = 3667.7692 DIHED = 5365.9327 1-4 NB = 1785.0510 1-4 EEL = 24400.2490 VDWAALS = 53076.6703 EELEC = -486017.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 245322.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318123.5140 EKtot = 78307.2903 EPtot = -396430.8043 BOND = 1422.1441 ANGLE = 3631.0272 DIHED = 5296.1187 1-4 NB = 1799.2332 1-4 EEL = 24375.4458 VDWAALS = 52646.6569 EELEC = -485601.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6627E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 245323.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318122.4864 EKtot = 77990.3931 EPtot = -396112.8795 BOND = 1368.6154 ANGLE = 3617.6781 DIHED = 5404.0621 1-4 NB = 1767.3844 1-4 EEL = 24381.6105 VDWAALS = 52715.4467 EELEC = -485367.6767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 245324.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318122.8055 EKtot = 77995.9927 EPtot = -396118.7982 BOND = 1387.9001 ANGLE = 3777.7384 DIHED = 5327.7773 1-4 NB = 1784.7899 1-4 EEL = 24340.3837 VDWAALS = 52203.3857 EELEC = -484940.7733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 245325.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318124.0032 EKtot = 78158.3578 EPtot = -396282.3610 BOND = 1325.2442 ANGLE = 3729.2373 DIHED = 5347.8034 1-4 NB = 1793.3721 1-4 EEL = 24337.2659 VDWAALS = 52810.4992 EELEC = -485625.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 245326.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318121.6322 EKtot = 78023.3983 EPtot = -396145.0305 BOND = 1386.6355 ANGLE = 3742.1785 DIHED = 5355.3382 1-4 NB = 1789.3038 1-4 EEL = 24394.3292 VDWAALS = 52284.5905 EELEC = -485097.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 245327.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318123.7103 EKtot = 78345.5136 EPtot = -396469.2239 BOND = 1329.0733 ANGLE = 3705.0473 DIHED = 5389.5772 1-4 NB = 1788.5926 1-4 EEL = 24396.0704 VDWAALS = 52151.1311 EELEC = -485228.7158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 245328.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318124.3544 EKtot = 78311.1211 EPtot = -396435.4755 BOND = 1411.1701 ANGLE = 3612.6939 DIHED = 5408.2493 1-4 NB = 1770.4771 1-4 EEL = 24382.3789 VDWAALS = 52318.7142 EELEC = -485339.1591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 245329.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318123.9706 EKtot = 78207.2195 EPtot = -396331.1901 BOND = 1354.0378 ANGLE = 3681.1150 DIHED = 5377.3124 1-4 NB = 1781.2710 1-4 EEL = 24383.2558 VDWAALS = 51765.5653 EELEC = -484673.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 245330.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318123.7866 EKtot = 78061.8135 EPtot = -396185.6000 BOND = 1394.5088 ANGLE = 3625.9293 DIHED = 5392.3287 1-4 NB = 1766.2374 1-4 EEL = 24339.2244 VDWAALS = 52465.6312 EELEC = -485169.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 245331.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318124.1666 EKtot = 78028.8377 EPtot = -396153.0043 BOND = 1352.7842 ANGLE = 3702.0460 DIHED = 5373.3952 1-4 NB = 1776.5320 1-4 EEL = 24386.3964 VDWAALS = 52699.8794 EELEC = -485444.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 245332.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318122.8345 EKtot = 78199.8030 EPtot = -396322.6375 BOND = 1369.0204 ANGLE = 3694.5028 DIHED = 5381.8855 1-4 NB = 1812.4304 1-4 EEL = 24455.9426 VDWAALS = 52183.3564 EELEC = -485219.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 245333.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318123.3291 EKtot = 78057.2270 EPtot = -396180.5561 BOND = 1402.5957 ANGLE = 3649.6603 DIHED = 5376.7722 1-4 NB = 1787.4209 1-4 EEL = 24347.1064 VDWAALS = 51834.5365 EELEC = -484578.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 245334.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318123.4019 EKtot = 78268.3588 EPtot = -396391.7607 BOND = 1353.1856 ANGLE = 3669.7737 DIHED = 5375.1634 1-4 NB = 1816.0935 1-4 EEL = 24403.1194 VDWAALS = 52377.7814 EELEC = -485386.8777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 245335.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318123.3235 EKtot = 78185.6804 EPtot = -396309.0038 BOND = 1369.5039 ANGLE = 3648.7799 DIHED = 5339.7386 1-4 NB = 1786.0466 1-4 EEL = 24421.1384 VDWAALS = 52295.3538 EELEC = -485169.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 245336.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318123.3370 EKtot = 77928.5479 EPtot = -396051.8849 BOND = 1412.3910 ANGLE = 3687.1988 DIHED = 5438.1245 1-4 NB = 1791.8278 1-4 EEL = 24369.0471 VDWAALS = 51979.2466 EELEC = -484729.7207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6977E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 245337.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318122.4853 EKtot = 78158.1287 EPtot = -396280.6140 BOND = 1404.4642 ANGLE = 3732.4772 DIHED = 5377.9320 1-4 NB = 1790.9066 1-4 EEL = 24371.0205 VDWAALS = 52345.7647 EELEC = -485303.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 245338.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318123.3225 EKtot = 78288.1316 EPtot = -396411.4542 BOND = 1364.3167 ANGLE = 3661.0516 DIHED = 5382.7885 1-4 NB = 1790.8360 1-4 EEL = 24376.5217 VDWAALS = 52558.7809 EELEC = -485545.7496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 245339.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318123.8188 EKtot = 78307.6686 EPtot = -396431.4874 BOND = 1371.7086 ANGLE = 3662.6209 DIHED = 5345.7597 1-4 NB = 1794.3773 1-4 EEL = 24352.8948 VDWAALS = 52176.7664 EELEC = -485135.6152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 245340.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318123.5336 EKtot = 78261.0870 EPtot = -396384.6206 BOND = 1391.1252 ANGLE = 3697.8670 DIHED = 5364.5210 1-4 NB = 1782.1895 1-4 EEL = 24285.7204 VDWAALS = 52064.2500 EELEC = -484970.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8942E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 245341.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318122.7734 EKtot = 77889.9883 EPtot = -396012.7618 BOND = 1321.8572 ANGLE = 3682.1309 DIHED = 5349.2981 1-4 NB = 1791.4446 1-4 EEL = 24473.7546 VDWAALS = 52790.9698 EELEC = -485422.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 245342.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318123.0206 EKtot = 77813.5875 EPtot = -395936.6081 BOND = 1358.3227 ANGLE = 3622.6149 DIHED = 5428.8282 1-4 NB = 1803.2862 1-4 EEL = 24359.4630 VDWAALS = 52284.1901 EELEC = -484793.3133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 245343.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318122.4359 EKtot = 77963.7188 EPtot = -396086.1547 BOND = 1356.5613 ANGLE = 3709.9757 DIHED = 5382.8976 1-4 NB = 1796.7298 1-4 EEL = 24390.7755 VDWAALS = 52716.3658 EELEC = -485439.4604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 245344.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318122.5811 EKtot = 78298.4894 EPtot = -396421.0705 BOND = 1403.9964 ANGLE = 3786.1872 DIHED = 5387.3629 1-4 NB = 1796.4992 1-4 EEL = 24359.0528 VDWAALS = 52665.1603 EELEC = -485819.3291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 245345.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318123.7849 EKtot = 78416.3071 EPtot = -396540.0920 BOND = 1412.5365 ANGLE = 3694.2982 DIHED = 5404.3793 1-4 NB = 1780.3137 1-4 EEL = 24316.6133 VDWAALS = 52105.5005 EELEC = -485253.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 245346.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318122.6950 EKtot = 78161.1183 EPtot = -396283.8133 BOND = 1384.5560 ANGLE = 3766.0389 DIHED = 5359.7380 1-4 NB = 1803.2141 1-4 EEL = 24349.0001 VDWAALS = 52310.4680 EELEC = -485256.8284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 245347.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318121.6830 EKtot = 77764.7920 EPtot = -395886.4750 BOND = 1417.7920 ANGLE = 3716.9495 DIHED = 5395.6931 1-4 NB = 1796.6563 1-4 EEL = 24350.3378 VDWAALS = 52335.9396 EELEC = -484899.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 245348.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318122.7640 EKtot = 78093.1715 EPtot = -396215.9355 BOND = 1353.4225 ANGLE = 3749.1796 DIHED = 5380.7970 1-4 NB = 1785.9469 1-4 EEL = 24327.9027 VDWAALS = 51988.6271 EELEC = -484801.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 245349.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318122.8434 EKtot = 77983.5140 EPtot = -396106.3574 BOND = 1420.2261 ANGLE = 3697.4608 DIHED = 5379.8927 1-4 NB = 1788.4101 1-4 EEL = 24374.5173 VDWAALS = 53154.1367 EELEC = -485921.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 245350.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318121.5027 EKtot = 77981.5432 EPtot = -396103.0459 BOND = 1375.6759 ANGLE = 3654.3760 DIHED = 5385.8684 1-4 NB = 1799.3063 1-4 EEL = 24314.5000 VDWAALS = 52830.0270 EELEC = -485462.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 245351.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318123.5097 EKtot = 77962.5527 EPtot = -396086.0624 BOND = 1406.8725 ANGLE = 3671.6392 DIHED = 5376.6129 1-4 NB = 1804.7128 1-4 EEL = 24331.3234 VDWAALS = 52084.7498 EELEC = -484761.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 245352.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318123.3710 EKtot = 78170.7980 EPtot = -396294.1691 BOND = 1374.2137 ANGLE = 3688.3289 DIHED = 5388.3276 1-4 NB = 1785.5042 1-4 EEL = 24378.1979 VDWAALS = 51907.2307 EELEC = -484815.9720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 245353.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318124.0077 EKtot = 78303.1025 EPtot = -396427.1102 BOND = 1345.5560 ANGLE = 3690.8759 DIHED = 5368.0963 1-4 NB = 1782.5462 1-4 EEL = 24359.0938 VDWAALS = 52423.8595 EELEC = -485397.1380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 245354.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318120.8712 EKtot = 77918.9132 EPtot = -396039.7844 BOND = 1362.1695 ANGLE = 3742.0688 DIHED = 5405.6405 1-4 NB = 1804.7011 1-4 EEL = 24343.0498 VDWAALS = 52527.8906 EELEC = -485225.3048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 245355.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318121.8344 EKtot = 78203.3665 EPtot = -396325.2009 BOND = 1398.6693 ANGLE = 3628.1488 DIHED = 5402.5944 1-4 NB = 1800.2269 1-4 EEL = 24381.6609 VDWAALS = 52558.5972 EELEC = -485495.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 245356.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318123.7102 EKtot = 78108.1208 EPtot = -396231.8310 BOND = 1393.7429 ANGLE = 3696.6371 DIHED = 5355.0390 1-4 NB = 1782.7504 1-4 EEL = 24310.7375 VDWAALS = 52580.5224 EELEC = -485351.2603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6772E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 245357.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318123.2408 EKtot = 77899.7743 EPtot = -396023.0151 BOND = 1443.1183 ANGLE = 3757.5499 DIHED = 5362.4623 1-4 NB = 1778.0118 1-4 EEL = 24368.1289 VDWAALS = 52250.7686 EELEC = -484983.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 245358.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318124.1713 EKtot = 77949.6040 EPtot = -396073.7753 BOND = 1406.4600 ANGLE = 3670.9705 DIHED = 5362.3220 1-4 NB = 1810.0154 1-4 EEL = 24382.4290 VDWAALS = 52037.5307 EELEC = -484743.5029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 245359.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -318123.4804 EKtot = 78566.0829 EPtot = -396689.5633 BOND = 1360.9657 ANGLE = 3663.8124 DIHED = 5405.7655 1-4 NB = 1799.5660 1-4 EEL = 24420.3156 VDWAALS = 52403.8416 EELEC = -485743.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 245360.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318123.8553 EKtot = 78206.0781 EPtot = -396329.9334 BOND = 1346.7333 ANGLE = 3644.1891 DIHED = 5340.1601 1-4 NB = 1793.0233 1-4 EEL = 24382.0542 VDWAALS = 52846.5244 EELEC = -485682.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9890E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 245361.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318123.3523 EKtot = 77927.6675 EPtot = -396051.0198 BOND = 1370.2313 ANGLE = 3712.4424 DIHED = 5359.3913 1-4 NB = 1841.7647 1-4 EEL = 24296.3098 VDWAALS = 51952.9900 EELEC = -484584.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 245362.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318123.0682 EKtot = 78131.9002 EPtot = -396254.9684 BOND = 1383.9384 ANGLE = 3644.0239 DIHED = 5322.0320 1-4 NB = 1791.2827 1-4 EEL = 24400.9097 VDWAALS = 52947.8073 EELEC = -485744.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 245363.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318123.8125 EKtot = 78267.2900 EPtot = -396391.1025 BOND = 1381.8064 ANGLE = 3679.3066 DIHED = 5357.6469 1-4 NB = 1790.8035 1-4 EEL = 24358.0643 VDWAALS = 52628.9308 EELEC = -485587.6610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 245364.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318121.0473 EKtot = 78055.2794 EPtot = -396176.3268 BOND = 1357.1220 ANGLE = 3706.2358 DIHED = 5365.7150 1-4 NB = 1818.3849 1-4 EEL = 24381.2505 VDWAALS = 52586.4208 EELEC = -485391.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 245365.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318123.2082 EKtot = 78265.2465 EPtot = -396388.4548 BOND = 1362.6680 ANGLE = 3776.6613 DIHED = 5392.7018 1-4 NB = 1771.6024 1-4 EEL = 24257.0753 VDWAALS = 52475.5627 EELEC = -485424.7263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 245366.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318124.4320 EKtot = 77933.2256 EPtot = -396057.6576 BOND = 1348.3735 ANGLE = 3670.5107 DIHED = 5343.4101 1-4 NB = 1788.0942 1-4 EEL = 24358.6841 VDWAALS = 51905.7021 EELEC = -484472.4324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 245367.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318123.8015 EKtot = 78276.9008 EPtot = -396400.7023 BOND = 1341.2602 ANGLE = 3664.7517 DIHED = 5325.6832 1-4 NB = 1802.2955 1-4 EEL = 24417.0266 VDWAALS = 52805.2879 EELEC = -485757.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 245368.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318122.0728 EKtot = 77881.8308 EPtot = -396003.9036 BOND = 1375.0690 ANGLE = 3758.8409 DIHED = 5382.3373 1-4 NB = 1780.8913 1-4 EEL = 24342.1088 VDWAALS = 52146.4570 EELEC = -484789.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 245369.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318122.7972 EKtot = 77942.6201 EPtot = -396065.4173 BOND = 1373.8359 ANGLE = 3705.4041 DIHED = 5348.1388 1-4 NB = 1812.1641 1-4 EEL = 24379.5704 VDWAALS = 52826.9785 EELEC = -485511.5091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 245370.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318123.2270 EKtot = 78162.5258 EPtot = -396285.7528 BOND = 1348.8594 ANGLE = 3702.4054 DIHED = 5358.8716 1-4 NB = 1809.1921 1-4 EEL = 24318.0984 VDWAALS = 52616.3854 EELEC = -485439.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 245371.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318123.0503 EKtot = 78139.5517 EPtot = -396262.6020 BOND = 1352.8763 ANGLE = 3625.2179 DIHED = 5371.1710 1-4 NB = 1823.1405 1-4 EEL = 24398.1035 VDWAALS = 52416.1279 EELEC = -485249.2391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 245372.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318122.1667 EKtot = 78204.2804 EPtot = -396326.4471 BOND = 1387.8742 ANGLE = 3731.7098 DIHED = 5347.3605 1-4 NB = 1793.7414 1-4 EEL = 24398.7804 VDWAALS = 51733.3971 EELEC = -484719.3105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 245373.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318123.0972 EKtot = 78290.2353 EPtot = -396413.3324 BOND = 1362.4766 ANGLE = 3562.6806 DIHED = 5379.6508 1-4 NB = 1802.3331 1-4 EEL = 24254.6759 VDWAALS = 52116.0411 EELEC = -484891.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 245374.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318124.1681 EKtot = 78059.3479 EPtot = -396183.5160 BOND = 1324.6378 ANGLE = 3606.5611 DIHED = 5382.4578 1-4 NB = 1845.3122 1-4 EEL = 24342.2499 VDWAALS = 52171.9610 EELEC = -484856.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 245375.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318123.0823 EKtot = 78263.2097 EPtot = -396386.2920 BOND = 1403.2484 ANGLE = 3622.0293 DIHED = 5367.9165 1-4 NB = 1804.9788 1-4 EEL = 24439.9492 VDWAALS = 52493.8681 EELEC = -485518.2821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 245376.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318122.8211 EKtot = 77987.4154 EPtot = -396110.2364 BOND = 1341.6639 ANGLE = 3679.9462 DIHED = 5395.7513 1-4 NB = 1803.9200 1-4 EEL = 24406.5493 VDWAALS = 52921.6931 EELEC = -485659.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 245377.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318122.8846 EKtot = 78259.3119 EPtot = -396382.1965 BOND = 1371.8372 ANGLE = 3631.8547 DIHED = 5332.6219 1-4 NB = 1801.2612 1-4 EEL = 24405.1156 VDWAALS = 52805.9698 EELEC = -485730.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 245378.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318123.1800 EKtot = 78294.9895 EPtot = -396418.1695 BOND = 1383.1201 ANGLE = 3694.2611 DIHED = 5348.7604 1-4 NB = 1790.8040 1-4 EEL = 24303.1080 VDWAALS = 52477.4190 EELEC = -485415.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 245379.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318123.3942 EKtot = 78134.1501 EPtot = -396257.5443 BOND = 1372.9143 ANGLE = 3610.7118 DIHED = 5365.5518 1-4 NB = 1773.2566 1-4 EEL = 24381.2163 VDWAALS = 52775.9461 EELEC = -485537.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 245380.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318121.9227 EKtot = 78064.9867 EPtot = -396186.9094 BOND = 1423.3000 ANGLE = 3669.6660 DIHED = 5375.2924 1-4 NB = 1772.1121 1-4 EEL = 24335.0654 VDWAALS = 53145.0457 EELEC = -485907.3910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 245381.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318123.8131 EKtot = 78119.7171 EPtot = -396243.5302 BOND = 1309.6538 ANGLE = 3617.6281 DIHED = 5382.2925 1-4 NB = 1826.8486 1-4 EEL = 24441.6146 VDWAALS = 52317.2920 EELEC = -485138.8598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 245382.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318124.4365 EKtot = 78142.5676 EPtot = -396267.0041 BOND = 1386.7564 ANGLE = 3663.7161 DIHED = 5372.3851 1-4 NB = 1801.8227 1-4 EEL = 24303.3365 VDWAALS = 51910.3479 EELEC = -484705.3688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 245383.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318124.0153 EKtot = 78312.4529 EPtot = -396436.4682 BOND = 1361.4361 ANGLE = 3664.7202 DIHED = 5338.9025 1-4 NB = 1788.1486 1-4 EEL = 24330.1632 VDWAALS = 52612.6539 EELEC = -485532.4927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 245384.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318122.2021 EKtot = 77966.0492 EPtot = -396088.2512 BOND = 1378.3315 ANGLE = 3665.1307 DIHED = 5351.0534 1-4 NB = 1775.1333 1-4 EEL = 24347.3806 VDWAALS = 52624.2822 EELEC = -485229.5629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6916E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 245385.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318122.7110 EKtot = 78034.3674 EPtot = -396157.0784 BOND = 1359.8582 ANGLE = 3663.8686 DIHED = 5357.5492 1-4 NB = 1789.6141 1-4 EEL = 24369.2365 VDWAALS = 52411.8969 EELEC = -485109.1018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 245386.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318123.3819 EKtot = 77785.0334 EPtot = -395908.4153 BOND = 1401.1458 ANGLE = 3644.6707 DIHED = 5374.5517 1-4 NB = 1810.0337 1-4 EEL = 24341.4511 VDWAALS = 52110.0999 EELEC = -484590.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 245387.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318124.3586 EKtot = 78210.1403 EPtot = -396334.4989 BOND = 1390.3072 ANGLE = 3712.5961 DIHED = 5342.0829 1-4 NB = 1804.5088 1-4 EEL = 24389.1779 VDWAALS = 52407.7123 EELEC = -485380.8840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 245388.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318123.1416 EKtot = 78307.3185 EPtot = -396430.4601 BOND = 1391.8042 ANGLE = 3744.2901 DIHED = 5349.4419 1-4 NB = 1796.0808 1-4 EEL = 24390.9284 VDWAALS = 52596.4094 EELEC = -485699.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 245389.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318121.1866 EKtot = 78206.8743 EPtot = -396328.0610 BOND = 1394.9719 ANGLE = 3674.8594 DIHED = 5341.0353 1-4 NB = 1792.1442 1-4 EEL = 24420.0594 VDWAALS = 52353.8624 EELEC = -485304.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 245390.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318123.5611 EKtot = 78295.3038 EPtot = -396418.8648 BOND = 1408.2417 ANGLE = 3751.2286 DIHED = 5367.5192 1-4 NB = 1788.3000 1-4 EEL = 24362.6466 VDWAALS = 52576.4304 EELEC = -485673.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 245391.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318123.0995 EKtot = 78161.0813 EPtot = -396284.1808 BOND = 1429.0458 ANGLE = 3675.2638 DIHED = 5356.3600 1-4 NB = 1786.9626 1-4 EEL = 24306.3409 VDWAALS = 52389.3098 EELEC = -485227.4636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 245392.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318124.0634 EKtot = 78219.8173 EPtot = -396343.8807 BOND = 1375.1423 ANGLE = 3670.9185 DIHED = 5408.2555 1-4 NB = 1790.7309 1-4 EEL = 24366.4407 VDWAALS = 52736.3721 EELEC = -485691.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 245393.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318124.6843 EKtot = 78125.2883 EPtot = -396249.9726 BOND = 1338.4314 ANGLE = 3712.5222 DIHED = 5340.5060 1-4 NB = 1791.4448 1-4 EEL = 24448.2472 VDWAALS = 52513.1575 EELEC = -485394.2817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 245394.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318124.6995 EKtot = 78123.5620 EPtot = -396248.2615 BOND = 1414.0183 ANGLE = 3818.6518 DIHED = 5377.2985 1-4 NB = 1729.7526 1-4 EEL = 24335.5047 VDWAALS = 52502.8061 EELEC = -485426.2935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 245395.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318123.7805 EKtot = 78375.8047 EPtot = -396499.5852 BOND = 1430.6419 ANGLE = 3712.1523 DIHED = 5351.2290 1-4 NB = 1744.9595 1-4 EEL = 24408.7657 VDWAALS = 52065.0722 EELEC = -485212.4058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 245396.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318122.2931 EKtot = 77789.9155 EPtot = -395912.2086 BOND = 1393.1087 ANGLE = 3759.7373 DIHED = 5377.4195 1-4 NB = 1797.5577 1-4 EEL = 24367.4641 VDWAALS = 51508.5506 EELEC = -484116.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 245397.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318122.8054 EKtot = 78214.0540 EPtot = -396336.8594 BOND = 1428.1236 ANGLE = 3732.0633 DIHED = 5381.9999 1-4 NB = 1753.4112 1-4 EEL = 24304.4308 VDWAALS = 52190.7796 EELEC = -485127.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 245398.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318124.9538 EKtot = 78276.0027 EPtot = -396400.9564 BOND = 1393.1087 ANGLE = 3717.8616 DIHED = 5318.0807 1-4 NB = 1790.0731 1-4 EEL = 24347.6085 VDWAALS = 52919.9379 EELEC = -485887.6269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4220E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 245399.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318123.5887 EKtot = 78110.1102 EPtot = -396233.6989 BOND = 1383.8164 ANGLE = 3669.2479 DIHED = 5348.2996 1-4 NB = 1806.1495 1-4 EEL = 24338.1438 VDWAALS = 51831.3549 EELEC = -484610.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 245400.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318123.7467 EKtot = 78136.3197 EPtot = -396260.0664 BOND = 1422.0410 ANGLE = 3644.1063 DIHED = 5364.9786 1-4 NB = 1795.0672 1-4 EEL = 24309.0965 VDWAALS = 52141.6753 EELEC = -484937.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 245401.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318123.8914 EKtot = 78234.2520 EPtot = -396358.1434 BOND = 1379.0165 ANGLE = 3748.9050 DIHED = 5372.3082 1-4 NB = 1806.7442 1-4 EEL = 24333.5477 VDWAALS = 52591.6550 EELEC = -485590.3201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 245402.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318123.2847 EKtot = 78237.8107 EPtot = -396361.0954 BOND = 1417.3581 ANGLE = 3680.0065 DIHED = 5395.0430 1-4 NB = 1800.1688 1-4 EEL = 24291.0829 VDWAALS = 52067.5640 EELEC = -485012.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 245403.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318122.3025 EKtot = 77713.1225 EPtot = -395835.4250 BOND = 1382.2356 ANGLE = 3783.6911 DIHED = 5389.5532 1-4 NB = 1763.2806 1-4 EEL = 24361.5018 VDWAALS = 52389.6844 EELEC = -484905.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 245404.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318122.2348 EKtot = 78292.6828 EPtot = -396414.9177 BOND = 1444.3381 ANGLE = 3761.4107 DIHED = 5444.4031 1-4 NB = 1783.2751 1-4 EEL = 24326.9869 VDWAALS = 52707.8196 EELEC = -485883.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 245405.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318122.6206 EKtot = 78434.0122 EPtot = -396556.6329 BOND = 1404.2391 ANGLE = 3726.1900 DIHED = 5396.0082 1-4 NB = 1791.6902 1-4 EEL = 24406.7018 VDWAALS = 52781.2762 EELEC = -486062.7383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 245406.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318123.9112 EKtot = 78337.5117 EPtot = -396461.4229 BOND = 1407.3553 ANGLE = 3713.0144 DIHED = 5411.8068 1-4 NB = 1787.0501 1-4 EEL = 24391.7870 VDWAALS = 52381.7397 EELEC = -485554.1761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 245407.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318124.7541 EKtot = 78196.8713 EPtot = -396321.6254 BOND = 1426.4280 ANGLE = 3628.8166 DIHED = 5361.7137 1-4 NB = 1794.0761 1-4 EEL = 24349.4769 VDWAALS = 52644.6020 EELEC = -485526.7387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 245408.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318121.1380 EKtot = 77823.5054 EPtot = -395944.6434 BOND = 1406.7637 ANGLE = 3817.4257 DIHED = 5358.0459 1-4 NB = 1762.7343 1-4 EEL = 24327.4671 VDWAALS = 52082.1320 EELEC = -484699.2121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 245409.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318121.3036 EKtot = 77974.2199 EPtot = -396095.5235 BOND = 1440.9343 ANGLE = 3772.8975 DIHED = 5354.5096 1-4 NB = 1812.8237 1-4 EEL = 24381.6459 VDWAALS = 52502.2933 EELEC = -485360.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 245410.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318123.6205 EKtot = 77866.9222 EPtot = -395990.5427 BOND = 1348.3752 ANGLE = 3812.3936 DIHED = 5375.0959 1-4 NB = 1761.7684 1-4 EEL = 24331.9007 VDWAALS = 52314.6246 EELEC = -484934.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 245411.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318122.3232 EKtot = 78013.8814 EPtot = -396136.2046 BOND = 1433.8237 ANGLE = 3745.1818 DIHED = 5366.7745 1-4 NB = 1816.6288 1-4 EEL = 24358.7879 VDWAALS = 52107.5099 EELEC = -484964.9112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 245412.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318122.9955 EKtot = 78350.1382 EPtot = -396473.1337 BOND = 1415.3211 ANGLE = 3668.7615 DIHED = 5383.7375 1-4 NB = 1760.9942 1-4 EEL = 24388.8222 VDWAALS = 52256.8951 EELEC = -485347.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 245413.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318123.2431 EKtot = 78243.5292 EPtot = -396366.7723 BOND = 1455.5604 ANGLE = 3663.2038 DIHED = 5374.3671 1-4 NB = 1787.9188 1-4 EEL = 24402.6139 VDWAALS = 52169.4670 EELEC = -485219.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 245414.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318124.3521 EKtot = 78321.2310 EPtot = -396445.5832 BOND = 1387.2497 ANGLE = 3655.3796 DIHED = 5366.9493 1-4 NB = 1794.9081 1-4 EEL = 24357.3051 VDWAALS = 52684.1051 EELEC = -485691.4799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 245415.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318123.9159 EKtot = 78476.9930 EPtot = -396600.9089 BOND = 1406.7032 ANGLE = 3707.4609 DIHED = 5375.3047 1-4 NB = 1753.1957 1-4 EEL = 24400.6575 VDWAALS = 52723.2080 EELEC = -485967.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 245416.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318123.8677 EKtot = 78165.9423 EPtot = -396289.8099 BOND = 1347.2276 ANGLE = 3733.4260 DIHED = 5368.1986 1-4 NB = 1792.0940 1-4 EEL = 24398.1666 VDWAALS = 52468.9154 EELEC = -485397.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 245417.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318122.4292 EKtot = 78182.1245 EPtot = -396304.5538 BOND = 1418.1206 ANGLE = 3732.9339 DIHED = 5389.4992 1-4 NB = 1791.4177 1-4 EEL = 24344.0039 VDWAALS = 52894.9631 EELEC = -485875.4921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 245418.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318122.9875 EKtot = 78043.5562 EPtot = -396166.5437 BOND = 1375.8735 ANGLE = 3761.3089 DIHED = 5361.1497 1-4 NB = 1803.0520 1-4 EEL = 24376.3262 VDWAALS = 52173.2188 EELEC = -485017.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 245419.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318123.2768 EKtot = 78457.3539 EPtot = -396580.6308 BOND = 1436.8354 ANGLE = 3706.2213 DIHED = 5348.4797 1-4 NB = 1787.3410 1-4 EEL = 24366.8812 VDWAALS = 52484.1005 EELEC = -485710.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 245420.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318123.7356 EKtot = 78080.1529 EPtot = -396203.8884 BOND = 1378.8812 ANGLE = 3712.6576 DIHED = 5345.5389 1-4 NB = 1773.7963 1-4 EEL = 24422.4778 VDWAALS = 52438.5011 EELEC = -485275.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 245421.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318123.3811 EKtot = 78168.9985 EPtot = -396292.3796 BOND = 1410.2820 ANGLE = 3693.8500 DIHED = 5409.4945 1-4 NB = 1785.4933 1-4 EEL = 24361.6573 VDWAALS = 52091.7694 EELEC = -485044.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 245422.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318125.7455 EKtot = 78163.5585 EPtot = -396289.3040 BOND = 1392.7065 ANGLE = 3679.8388 DIHED = 5375.1769 1-4 NB = 1795.3626 1-4 EEL = 24358.1684 VDWAALS = 52399.4488 EELEC = -485290.0060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 245423.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318122.8951 EKtot = 78219.6559 EPtot = -396342.5510 BOND = 1378.5764 ANGLE = 3760.7258 DIHED = 5369.7222 1-4 NB = 1778.0785 1-4 EEL = 24346.7591 VDWAALS = 52700.5478 EELEC = -485676.9608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 245424.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318122.6282 EKtot = 78108.5765 EPtot = -396231.2047 BOND = 1424.9250 ANGLE = 3666.8741 DIHED = 5384.1957 1-4 NB = 1804.4618 1-4 EEL = 24392.5345 VDWAALS = 52811.1732 EELEC = -485715.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 245425.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318123.0923 EKtot = 77950.8698 EPtot = -396073.9621 BOND = 1396.2797 ANGLE = 3737.0447 DIHED = 5361.8085 1-4 NB = 1787.8655 1-4 EEL = 24341.4338 VDWAALS = 52430.3514 EELEC = -485128.7457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 245426.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318122.7112 EKtot = 78149.8896 EPtot = -396272.6008 BOND = 1391.3987 ANGLE = 3691.9945 DIHED = 5342.8605 1-4 NB = 1773.2645 1-4 EEL = 24348.0824 VDWAALS = 52416.3838 EELEC = -485236.5851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 245427.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318122.6957 EKtot = 78079.3329 EPtot = -396202.0286 BOND = 1396.1004 ANGLE = 3708.3687 DIHED = 5363.1943 1-4 NB = 1819.6359 1-4 EEL = 24340.6379 VDWAALS = 52633.1414 EELEC = -485463.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 245428.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318124.4456 EKtot = 78302.1179 EPtot = -396426.5636 BOND = 1452.2203 ANGLE = 3746.9233 DIHED = 5388.0265 1-4 NB = 1770.5961 1-4 EEL = 24318.6710 VDWAALS = 52622.9449 EELEC = -485725.9456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9979E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 245429.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318125.0352 EKtot = 78240.9965 EPtot = -396366.0317 BOND = 1414.9195 ANGLE = 3707.0508 DIHED = 5323.1901 1-4 NB = 1790.2421 1-4 EEL = 24320.7855 VDWAALS = 52210.5805 EELEC = -485132.8002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 245430.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318124.6251 EKtot = 78155.7869 EPtot = -396280.4121 BOND = 1406.8328 ANGLE = 3680.6443 DIHED = 5354.7813 1-4 NB = 1815.0419 1-4 EEL = 24385.7689 VDWAALS = 52582.5026 EELEC = -485505.9839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 245431.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318122.7756 EKtot = 77928.7705 EPtot = -396051.5460 BOND = 1388.6217 ANGLE = 3767.9485 DIHED = 5422.1100 1-4 NB = 1806.4922 1-4 EEL = 24347.8205 VDWAALS = 52280.8278 EELEC = -485065.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 245432.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318122.4394 EKtot = 78065.4250 EPtot = -396187.8644 BOND = 1417.9096 ANGLE = 3669.4477 DIHED = 5396.6788 1-4 NB = 1807.2139 1-4 EEL = 24352.2470 VDWAALS = 52304.1902 EELEC = -485135.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 245433.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318124.0669 EKtot = 78088.2635 EPtot = -396212.3304 BOND = 1357.5978 ANGLE = 3742.4660 DIHED = 5354.7822 1-4 NB = 1777.7032 1-4 EEL = 24369.6085 VDWAALS = 52484.6888 EELEC = -485299.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 245434.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318122.2410 EKtot = 78044.8997 EPtot = -396167.1407 BOND = 1409.8649 ANGLE = 3670.6828 DIHED = 5375.7322 1-4 NB = 1783.3752 1-4 EEL = 24288.5348 VDWAALS = 52450.0720 EELEC = -485145.4025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 245435.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318123.2476 EKtot = 78103.0685 EPtot = -396226.3160 BOND = 1381.4066 ANGLE = 3727.7613 DIHED = 5382.9048 1-4 NB = 1774.7140 1-4 EEL = 24305.9213 VDWAALS = 52462.9787 EELEC = -485262.0028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 245436.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318122.1227 EKtot = 78150.7679 EPtot = -396272.8906 BOND = 1436.6446 ANGLE = 3634.7498 DIHED = 5379.5453 1-4 NB = 1805.4116 1-4 EEL = 24369.5332 VDWAALS = 52374.4900 EELEC = -485273.2651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 245437.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318120.8524 EKtot = 77924.4091 EPtot = -396045.2615 BOND = 1389.2709 ANGLE = 3753.0515 DIHED = 5370.7367 1-4 NB = 1759.4177 1-4 EEL = 24270.7435 VDWAALS = 51811.3576 EELEC = -484399.8395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 245438.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318119.8614 EKtot = 77843.9831 EPtot = -395963.8445 BOND = 1367.8066 ANGLE = 3689.8103 DIHED = 5384.7690 1-4 NB = 1776.7100 1-4 EEL = 24363.2479 VDWAALS = 51755.8849 EELEC = -484302.0732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 245439.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318122.8844 EKtot = 78094.7877 EPtot = -396217.6721 BOND = 1412.6724 ANGLE = 3620.4127 DIHED = 5382.2175 1-4 NB = 1785.2764 1-4 EEL = 24306.6084 VDWAALS = 52971.3058 EELEC = -485696.1652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 245440.000 TEMP(K) = 299.82 PRESS = 0.0 Etot = -318121.6155 EKtot = 77652.3027 EPtot = -395773.9182 BOND = 1398.8411 ANGLE = 3701.0753 DIHED = 5390.6313 1-4 NB = 1808.7835 1-4 EEL = 24387.7034 VDWAALS = 52219.7395 EELEC = -484680.6923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 245441.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318121.7883 EKtot = 78152.7406 EPtot = -396274.5288 BOND = 1382.7486 ANGLE = 3690.9137 DIHED = 5411.7659 1-4 NB = 1791.5069 1-4 EEL = 24361.6486 VDWAALS = 52389.9240 EELEC = -485303.0365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 245442.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318122.6317 EKtot = 78202.4517 EPtot = -396325.0834 BOND = 1405.6214 ANGLE = 3680.2398 DIHED = 5374.2421 1-4 NB = 1748.4742 1-4 EEL = 24274.0790 VDWAALS = 52766.1682 EELEC = -485573.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 245443.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318120.0135 EKtot = 78058.9175 EPtot = -396178.9310 BOND = 1380.6316 ANGLE = 3666.0554 DIHED = 5383.7561 1-4 NB = 1765.3888 1-4 EEL = 24352.3708 VDWAALS = 52257.9483 EELEC = -484985.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 245444.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318121.4286 EKtot = 78292.2566 EPtot = -396413.6852 BOND = 1414.6963 ANGLE = 3711.8587 DIHED = 5380.4772 1-4 NB = 1781.7106 1-4 EEL = 24326.1211 VDWAALS = 52440.4512 EELEC = -485469.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 245445.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318121.2390 EKtot = 78284.2359 EPtot = -396405.4749 BOND = 1355.9517 ANGLE = 3705.8356 DIHED = 5402.8417 1-4 NB = 1812.1066 1-4 EEL = 24344.0543 VDWAALS = 52096.6079 EELEC = -485122.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 245446.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318122.5728 EKtot = 78383.7855 EPtot = -396506.3583 BOND = 1401.4004 ANGLE = 3697.4387 DIHED = 5336.0203 1-4 NB = 1780.1944 1-4 EEL = 24300.3302 VDWAALS = 52978.4460 EELEC = -486000.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 245447.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318121.6625 EKtot = 78271.1896 EPtot = -396392.8521 BOND = 1415.3829 ANGLE = 3682.7070 DIHED = 5389.8677 1-4 NB = 1782.5649 1-4 EEL = 24334.1251 VDWAALS = 52553.9617 EELEC = -485551.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 245448.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318122.7044 EKtot = 78074.9561 EPtot = -396197.6605 BOND = 1372.5757 ANGLE = 3728.7991 DIHED = 5385.2374 1-4 NB = 1783.7925 1-4 EEL = 24327.7714 VDWAALS = 52333.3580 EELEC = -485129.1946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 245449.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318122.2253 EKtot = 77996.0879 EPtot = -396118.3132 BOND = 1363.5574 ANGLE = 3748.7319 DIHED = 5387.6742 1-4 NB = 1785.1185 1-4 EEL = 24368.1127 VDWAALS = 52351.2252 EELEC = -485122.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 245450.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318121.9700 EKtot = 78008.5431 EPtot = -396130.5132 BOND = 1367.7477 ANGLE = 3762.3983 DIHED = 5366.4153 1-4 NB = 1781.8040 1-4 EEL = 24364.1206 VDWAALS = 52606.2003 EELEC = -485379.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 245451.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318122.5489 EKtot = 78291.0149 EPtot = -396413.5638 BOND = 1384.1396 ANGLE = 3677.5664 DIHED = 5359.9254 1-4 NB = 1807.2786 1-4 EEL = 24379.4271 VDWAALS = 52146.9591 EELEC = -485168.8600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 245452.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318124.2206 EKtot = 78278.7341 EPtot = -396402.9548 BOND = 1351.3518 ANGLE = 3697.5546 DIHED = 5339.1977 1-4 NB = 1801.9147 1-4 EEL = 24405.5101 VDWAALS = 52377.3635 EELEC = -485375.8471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 245453.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318123.8775 EKtot = 78238.3396 EPtot = -396362.2171 BOND = 1368.3354 ANGLE = 3789.9633 DIHED = 5356.5161 1-4 NB = 1796.1992 1-4 EEL = 24425.2094 VDWAALS = 52986.2310 EELEC = -486084.6715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 245454.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318123.4791 EKtot = 78016.6357 EPtot = -396140.1148 BOND = 1474.2164 ANGLE = 3686.5849 DIHED = 5382.9780 1-4 NB = 1781.4809 1-4 EEL = 24294.7406 VDWAALS = 52187.1479 EELEC = -484947.2635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 245455.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318122.8774 EKtot = 78059.7702 EPtot = -396182.6476 BOND = 1402.2200 ANGLE = 3745.6625 DIHED = 5347.6683 1-4 NB = 1785.3549 1-4 EEL = 24369.3754 VDWAALS = 52785.9831 EELEC = -485618.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 245456.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318122.1493 EKtot = 78031.0888 EPtot = -396153.2381 BOND = 1396.5940 ANGLE = 3709.1167 DIHED = 5372.2104 1-4 NB = 1791.4134 1-4 EEL = 24330.9546 VDWAALS = 52824.6881 EELEC = -485578.2154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 245457.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -318123.4690 EKtot = 78586.6852 EPtot = -396710.1543 BOND = 1429.4474 ANGLE = 3719.8082 DIHED = 5342.5382 1-4 NB = 1800.5962 1-4 EEL = 24362.8342 VDWAALS = 52659.4975 EELEC = -486024.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 245458.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318122.4776 EKtot = 78377.3227 EPtot = -396499.8003 BOND = 1363.9740 ANGLE = 3745.5028 DIHED = 5390.3335 1-4 NB = 1759.5588 1-4 EEL = 24336.2667 VDWAALS = 52235.1341 EELEC = -485330.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 245459.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318123.5495 EKtot = 78127.7067 EPtot = -396251.2562 BOND = 1444.4178 ANGLE = 3716.4262 DIHED = 5395.6064 1-4 NB = 1780.4639 1-4 EEL = 24288.2929 VDWAALS = 52572.1742 EELEC = -485448.6377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 245460.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318122.9040 EKtot = 77923.5107 EPtot = -396046.4147 BOND = 1419.3637 ANGLE = 3683.9202 DIHED = 5411.0978 1-4 NB = 1797.2963 1-4 EEL = 24375.0094 VDWAALS = 52538.2587 EELEC = -485271.3608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 245461.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318122.0178 EKtot = 78059.6304 EPtot = -396181.6482 BOND = 1373.6423 ANGLE = 3704.0005 DIHED = 5347.0471 1-4 NB = 1791.9947 1-4 EEL = 24355.4959 VDWAALS = 52703.6968 EELEC = -485457.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 245462.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318121.2857 EKtot = 78170.2182 EPtot = -396291.5040 BOND = 1440.1505 ANGLE = 3745.0271 DIHED = 5343.5864 1-4 NB = 1769.0961 1-4 EEL = 24339.6199 VDWAALS = 52248.4416 EELEC = -485177.4256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 245463.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318122.1827 EKtot = 78200.8301 EPtot = -396323.0128 BOND = 1408.9099 ANGLE = 3770.6587 DIHED = 5413.5504 1-4 NB = 1776.8608 1-4 EEL = 24348.8710 VDWAALS = 52835.6030 EELEC = -485877.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 245464.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318122.6835 EKtot = 78078.0376 EPtot = -396200.7211 BOND = 1403.8284 ANGLE = 3688.0515 DIHED = 5340.7818 1-4 NB = 1775.5989 1-4 EEL = 24341.5981 VDWAALS = 52341.4394 EELEC = -485092.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 245465.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318122.4426 EKtot = 78036.4379 EPtot = -396158.8804 BOND = 1386.0805 ANGLE = 3752.3541 DIHED = 5407.7362 1-4 NB = 1795.5222 1-4 EEL = 24393.6177 VDWAALS = 52509.6598 EELEC = -485403.8508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 245466.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318121.6033 EKtot = 77932.2586 EPtot = -396053.8619 BOND = 1351.1900 ANGLE = 3734.2921 DIHED = 5386.9698 1-4 NB = 1806.1455 1-4 EEL = 24379.4859 VDWAALS = 52757.4830 EELEC = -485469.4282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 245467.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318122.9885 EKtot = 78387.4568 EPtot = -396510.4453 BOND = 1404.6360 ANGLE = 3771.4020 DIHED = 5366.1566 1-4 NB = 1762.1690 1-4 EEL = 24379.6634 VDWAALS = 52378.8638 EELEC = -485573.3362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 245468.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318120.1541 EKtot = 77793.0513 EPtot = -395913.2055 BOND = 1454.9606 ANGLE = 3718.0938 DIHED = 5373.2580 1-4 NB = 1785.0335 1-4 EEL = 24365.5049 VDWAALS = 52386.8294 EELEC = -484996.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 245469.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318124.0145 EKtot = 78205.3107 EPtot = -396329.3252 BOND = 1400.9591 ANGLE = 3667.5811 DIHED = 5399.0852 1-4 NB = 1808.6768 1-4 EEL = 24285.3865 VDWAALS = 53462.9027 EELEC = -486353.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 245470.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318122.5963 EKtot = 78110.9014 EPtot = -396233.4977 BOND = 1416.1177 ANGLE = 3760.0994 DIHED = 5404.4860 1-4 NB = 1766.6011 1-4 EEL = 24290.7563 VDWAALS = 52661.1368 EELEC = -485532.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 245471.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318121.8633 EKtot = 77959.9434 EPtot = -396081.8067 BOND = 1378.0862 ANGLE = 3691.8929 DIHED = 5372.8413 1-4 NB = 1783.4955 1-4 EEL = 24409.9792 VDWAALS = 52104.8886 EELEC = -484822.9904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 245472.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318123.1411 EKtot = 77871.7882 EPtot = -395994.9292 BOND = 1368.8322 ANGLE = 3671.5901 DIHED = 5384.3601 1-4 NB = 1790.0654 1-4 EEL = 24372.0221 VDWAALS = 51910.5774 EELEC = -484492.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 245473.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318123.8686 EKtot = 78186.1544 EPtot = -396310.0231 BOND = 1384.7409 ANGLE = 3724.4581 DIHED = 5359.6611 1-4 NB = 1802.4637 1-4 EEL = 24330.5544 VDWAALS = 52666.0880 EELEC = -485577.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 245474.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318123.9912 EKtot = 78125.7904 EPtot = -396249.7815 BOND = 1387.5343 ANGLE = 3801.0832 DIHED = 5352.7060 1-4 NB = 1781.2553 1-4 EEL = 24342.4755 VDWAALS = 52057.1625 EELEC = -484971.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 245475.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318122.2185 EKtot = 77770.0807 EPtot = -395892.2992 BOND = 1391.7945 ANGLE = 3686.3258 DIHED = 5401.1413 1-4 NB = 1784.3092 1-4 EEL = 24370.3092 VDWAALS = 52705.9287 EELEC = -485232.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 245476.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318122.1632 EKtot = 78113.1589 EPtot = -396235.3221 BOND = 1367.1753 ANGLE = 3727.3432 DIHED = 5441.7076 1-4 NB = 1789.8044 1-4 EEL = 24359.4912 VDWAALS = 52689.7314 EELEC = -485610.5752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 245477.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318122.4235 EKtot = 78056.2566 EPtot = -396178.6801 BOND = 1367.4100 ANGLE = 3751.4456 DIHED = 5404.8718 1-4 NB = 1793.5222 1-4 EEL = 24334.4051 VDWAALS = 52983.7718 EELEC = -485814.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 245478.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318121.9606 EKtot = 78119.5969 EPtot = -396241.5574 BOND = 1367.9102 ANGLE = 3764.6971 DIHED = 5378.2696 1-4 NB = 1808.0818 1-4 EEL = 24346.3666 VDWAALS = 52386.8149 EELEC = -485293.6977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7124E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 245479.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318122.2974 EKtot = 78163.0301 EPtot = -396285.3275 BOND = 1376.1879 ANGLE = 3691.2226 DIHED = 5366.1901 1-4 NB = 1787.6424 1-4 EEL = 24300.6956 VDWAALS = 52880.9812 EELEC = -485688.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 245480.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318122.9254 EKtot = 78119.9359 EPtot = -396242.8613 BOND = 1421.5055 ANGLE = 3679.1339 DIHED = 5370.2956 1-4 NB = 1815.1189 1-4 EEL = 24401.8416 VDWAALS = 52620.4029 EELEC = -485551.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 245481.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318122.8258 EKtot = 77943.5496 EPtot = -396066.3754 BOND = 1427.8038 ANGLE = 3634.4718 DIHED = 5378.0801 1-4 NB = 1804.6632 1-4 EEL = 24341.7615 VDWAALS = 52127.8508 EELEC = -484781.0066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 245482.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318122.3428 EKtot = 77831.4532 EPtot = -395953.7959 BOND = 1378.1422 ANGLE = 3731.7316 DIHED = 5353.7390 1-4 NB = 1761.3578 1-4 EEL = 24338.7335 VDWAALS = 52282.8127 EELEC = -484800.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 245483.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318122.2345 EKtot = 78066.0047 EPtot = -396188.2393 BOND = 1385.0107 ANGLE = 3651.9014 DIHED = 5362.7262 1-4 NB = 1769.7176 1-4 EEL = 24400.0515 VDWAALS = 52683.1153 EELEC = -485440.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 245484.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318122.5524 EKtot = 78195.4475 EPtot = -396317.9999 BOND = 1385.4426 ANGLE = 3714.9458 DIHED = 5389.8744 1-4 NB = 1785.3860 1-4 EEL = 24382.3899 VDWAALS = 52926.4479 EELEC = -485902.4865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 245485.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318122.5199 EKtot = 77928.0981 EPtot = -396050.6180 BOND = 1365.7671 ANGLE = 3718.1210 DIHED = 5333.2142 1-4 NB = 1775.4003 1-4 EEL = 24338.3840 VDWAALS = 52621.4473 EELEC = -485202.9519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 245486.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318123.3568 EKtot = 78165.9459 EPtot = -396289.3026 BOND = 1416.9088 ANGLE = 3604.0155 DIHED = 5350.1522 1-4 NB = 1794.1048 1-4 EEL = 24382.2044 VDWAALS = 52630.6575 EELEC = -485467.3457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 245487.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318121.9197 EKtot = 78132.7938 EPtot = -396254.7134 BOND = 1344.9056 ANGLE = 3645.4558 DIHED = 5365.0895 1-4 NB = 1790.1120 1-4 EEL = 24387.9893 VDWAALS = 52293.4483 EELEC = -485081.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 245488.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318124.5079 EKtot = 78385.0166 EPtot = -396509.5244 BOND = 1359.3305 ANGLE = 3637.0263 DIHED = 5360.6184 1-4 NB = 1758.8645 1-4 EEL = 24321.3938 VDWAALS = 52667.6419 EELEC = -485614.3998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 245489.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318122.5843 EKtot = 78460.0462 EPtot = -396582.6305 BOND = 1411.5652 ANGLE = 3680.1250 DIHED = 5314.7062 1-4 NB = 1751.7946 1-4 EEL = 24316.0314 VDWAALS = 52733.0548 EELEC = -485789.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 245490.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318121.3119 EKtot = 77894.8390 EPtot = -396016.1509 BOND = 1423.8181 ANGLE = 3643.0436 DIHED = 5342.8154 1-4 NB = 1787.9357 1-4 EEL = 24312.3820 VDWAALS = 51907.1792 EELEC = -484433.3250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 245491.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318123.0668 EKtot = 78029.4589 EPtot = -396152.5257 BOND = 1377.4697 ANGLE = 3753.2190 DIHED = 5368.1652 1-4 NB = 1757.5588 1-4 EEL = 24287.7341 VDWAALS = 52512.7883 EELEC = -485209.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 245492.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318124.0468 EKtot = 78248.5833 EPtot = -396372.6301 BOND = 1302.5205 ANGLE = 3687.4079 DIHED = 5401.3186 1-4 NB = 1818.2458 1-4 EEL = 24414.5107 VDWAALS = 52246.5933 EELEC = -485243.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 245493.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318124.0867 EKtot = 78168.8134 EPtot = -396292.9001 BOND = 1390.4791 ANGLE = 3624.8333 DIHED = 5367.8198 1-4 NB = 1804.1081 1-4 EEL = 24384.7734 VDWAALS = 52244.8629 EELEC = -485109.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 245494.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318121.9658 EKtot = 78124.3700 EPtot = -396246.3358 BOND = 1380.9612 ANGLE = 3685.2087 DIHED = 5405.1233 1-4 NB = 1776.4661 1-4 EEL = 24349.0729 VDWAALS = 52340.9122 EELEC = -485184.0801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 245495.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318123.1404 EKtot = 77982.9017 EPtot = -396106.0421 BOND = 1381.2513 ANGLE = 3704.5227 DIHED = 5352.0875 1-4 NB = 1812.7406 1-4 EEL = 24345.1212 VDWAALS = 51962.9543 EELEC = -484664.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 245496.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318120.9719 EKtot = 78262.9843 EPtot = -396383.9562 BOND = 1419.8554 ANGLE = 3705.8220 DIHED = 5366.3793 1-4 NB = 1798.4443 1-4 EEL = 24357.7817 VDWAALS = 52723.5312 EELEC = -485755.7702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 245497.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318123.3701 EKtot = 78169.2372 EPtot = -396292.6073 BOND = 1410.1903 ANGLE = 3690.6106 DIHED = 5382.7831 1-4 NB = 1771.2553 1-4 EEL = 24297.6670 VDWAALS = 51862.0637 EELEC = -484707.1774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 245498.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318121.8183 EKtot = 77990.8741 EPtot = -396112.6924 BOND = 1382.6781 ANGLE = 3720.7876 DIHED = 5365.0026 1-4 NB = 1809.0186 1-4 EEL = 24413.4271 VDWAALS = 52971.7315 EELEC = -485775.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 245499.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318122.0816 EKtot = 77943.3927 EPtot = -396065.4742 BOND = 1387.2390 ANGLE = 3753.9918 DIHED = 5358.5985 1-4 NB = 1787.5220 1-4 EEL = 24383.1852 VDWAALS = 52643.8392 EELEC = -485379.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 245500.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318124.4584 EKtot = 78300.7337 EPtot = -396425.1921 BOND = 1437.9280 ANGLE = 3706.5624 DIHED = 5357.5965 1-4 NB = 1814.0195 1-4 EEL = 24405.8297 VDWAALS = 52213.0823 EELEC = -485360.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 245501.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318123.2014 EKtot = 78374.7442 EPtot = -396497.9457 BOND = 1396.6802 ANGLE = 3683.7364 DIHED = 5410.3680 1-4 NB = 1752.0956 1-4 EEL = 24353.8858 VDWAALS = 52530.3180 EELEC = -485625.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 245502.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318123.6061 EKtot = 78165.4587 EPtot = -396289.0647 BOND = 1396.9463 ANGLE = 3674.2833 DIHED = 5379.7725 1-4 NB = 1781.8384 1-4 EEL = 24385.7902 VDWAALS = 52485.4179 EELEC = -485393.1134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 245503.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318123.9584 EKtot = 78109.4582 EPtot = -396233.4166 BOND = 1327.3267 ANGLE = 3703.5589 DIHED = 5318.2478 1-4 NB = 1774.7585 1-4 EEL = 24396.9366 VDWAALS = 52983.0074 EELEC = -485737.2526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 245504.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318123.5991 EKtot = 78253.0672 EPtot = -396376.6663 BOND = 1389.8848 ANGLE = 3673.4965 DIHED = 5374.7804 1-4 NB = 1785.3417 1-4 EEL = 24413.3308 VDWAALS = 52714.0692 EELEC = -485727.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 245505.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318122.3482 EKtot = 77962.8662 EPtot = -396085.2144 BOND = 1402.1651 ANGLE = 3763.9576 DIHED = 5350.4149 1-4 NB = 1798.3227 1-4 EEL = 24328.9513 VDWAALS = 52420.1370 EELEC = -485149.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 245506.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318123.3074 EKtot = 78054.7758 EPtot = -396178.0832 BOND = 1358.9115 ANGLE = 3707.7760 DIHED = 5356.1927 1-4 NB = 1798.2512 1-4 EEL = 24321.6186 VDWAALS = 52913.5532 EELEC = -485634.3863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 245507.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318122.9915 EKtot = 78008.9361 EPtot = -396131.9275 BOND = 1330.3270 ANGLE = 3682.5324 DIHED = 5362.5208 1-4 NB = 1804.7359 1-4 EEL = 24400.7902 VDWAALS = 53048.0574 EELEC = -485760.8913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 245508.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318122.9230 EKtot = 77942.2682 EPtot = -396065.1912 BOND = 1395.1705 ANGLE = 3671.5452 DIHED = 5352.1148 1-4 NB = 1763.3795 1-4 EEL = 24301.0748 VDWAALS = 52633.5999 EELEC = -485182.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 245509.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318122.2350 EKtot = 77894.6411 EPtot = -396016.8761 BOND = 1411.1513 ANGLE = 3733.3186 DIHED = 5325.8713 1-4 NB = 1765.9383 1-4 EEL = 24330.1789 VDWAALS = 52296.3493 EELEC = -484879.6837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 245510.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318121.7478 EKtot = 78048.8834 EPtot = -396170.6312 BOND = 1386.5196 ANGLE = 3740.1290 DIHED = 5344.0037 1-4 NB = 1794.6186 1-4 EEL = 24352.9457 VDWAALS = 52418.5966 EELEC = -485207.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 245511.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318124.7200 EKtot = 78321.3119 EPtot = -396446.0318 BOND = 1384.4036 ANGLE = 3655.6091 DIHED = 5335.8721 1-4 NB = 1766.2444 1-4 EEL = 24326.9534 VDWAALS = 52509.4368 EELEC = -485424.5513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 245512.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -318124.6554 EKtot = 78531.8275 EPtot = -396656.4829 BOND = 1367.1285 ANGLE = 3716.3457 DIHED = 5323.2748 1-4 NB = 1789.9426 1-4 EEL = 24298.2320 VDWAALS = 52691.2769 EELEC = -485842.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 245513.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318123.8568 EKtot = 78015.6895 EPtot = -396139.5464 BOND = 1359.9598 ANGLE = 3728.6960 DIHED = 5313.6996 1-4 NB = 1787.4920 1-4 EEL = 24416.8312 VDWAALS = 52467.4389 EELEC = -485213.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 245514.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318122.9405 EKtot = 78087.3294 EPtot = -396210.2699 BOND = 1396.2410 ANGLE = 3636.3108 DIHED = 5347.4758 1-4 NB = 1783.7709 1-4 EEL = 24338.9763 VDWAALS = 52435.0611 EELEC = -485148.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 245515.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318124.4619 EKtot = 78314.0530 EPtot = -396438.5149 BOND = 1423.8500 ANGLE = 3601.6036 DIHED = 5338.3012 1-4 NB = 1769.1115 1-4 EEL = 24338.1042 VDWAALS = 52427.0844 EELEC = -485336.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 245516.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318123.9764 EKtot = 77933.8144 EPtot = -396057.7908 BOND = 1394.8038 ANGLE = 3635.2836 DIHED = 5342.2066 1-4 NB = 1771.6960 1-4 EEL = 24291.9650 VDWAALS = 52693.5979 EELEC = -485187.3437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 245517.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318124.1305 EKtot = 78129.9211 EPtot = -396254.0516 BOND = 1395.8551 ANGLE = 3706.9431 DIHED = 5324.1460 1-4 NB = 1788.2978 1-4 EEL = 24304.2480 VDWAALS = 52440.2768 EELEC = -485213.8184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 245518.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318122.2616 EKtot = 77917.3715 EPtot = -396039.6331 BOND = 1452.8851 ANGLE = 3687.4983 DIHED = 5354.3830 1-4 NB = 1799.3162 1-4 EEL = 24311.3196 VDWAALS = 52401.0283 EELEC = -485046.0636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 245519.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318122.4710 EKtot = 77880.5077 EPtot = -396002.9788 BOND = 1341.7746 ANGLE = 3667.4804 DIHED = 5341.6673 1-4 NB = 1824.6672 1-4 EEL = 24396.7510 VDWAALS = 51867.5492 EELEC = -484442.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 245520.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318121.8134 EKtot = 77756.3208 EPtot = -395878.1342 BOND = 1390.6934 ANGLE = 3716.3290 DIHED = 5348.1778 1-4 NB = 1742.5866 1-4 EEL = 24353.5058 VDWAALS = 52774.6847 EELEC = -485204.1115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 245521.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318124.4330 EKtot = 78212.3093 EPtot = -396336.7423 BOND = 1362.9954 ANGLE = 3651.1797 DIHED = 5328.5980 1-4 NB = 1788.6146 1-4 EEL = 24383.7210 VDWAALS = 52893.3912 EELEC = -485745.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 245522.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318121.8424 EKtot = 77953.3876 EPtot = -396075.2299 BOND = 1453.2524 ANGLE = 3660.0223 DIHED = 5394.7261 1-4 NB = 1779.4935 1-4 EEL = 24343.6438 VDWAALS = 52679.7449 EELEC = -485386.1128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 245523.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318123.4476 EKtot = 78038.5680 EPtot = -396162.0156 BOND = 1381.9848 ANGLE = 3677.4984 DIHED = 5340.6619 1-4 NB = 1806.4660 1-4 EEL = 24350.1387 VDWAALS = 52463.6673 EELEC = -485182.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 245524.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318123.6830 EKtot = 78138.3559 EPtot = -396262.0389 BOND = 1388.1143 ANGLE = 3661.8793 DIHED = 5360.5379 1-4 NB = 1782.1075 1-4 EEL = 24345.2488 VDWAALS = 52685.6552 EELEC = -485485.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 245525.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318123.1234 EKtot = 78193.1559 EPtot = -396316.2793 BOND = 1416.4917 ANGLE = 3632.2779 DIHED = 5365.7269 1-4 NB = 1754.1330 1-4 EEL = 24377.6162 VDWAALS = 52469.5188 EELEC = -485332.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 245526.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318123.9591 EKtot = 78210.1179 EPtot = -396334.0769 BOND = 1331.4724 ANGLE = 3705.9486 DIHED = 5345.2806 1-4 NB = 1796.7621 1-4 EEL = 24312.2266 VDWAALS = 52894.4686 EELEC = -485720.2359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 245527.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318122.3615 EKtot = 78219.3794 EPtot = -396341.7409 BOND = 1336.9669 ANGLE = 3668.1315 DIHED = 5346.9922 1-4 NB = 1783.7280 1-4 EEL = 24402.6591 VDWAALS = 52410.3912 EELEC = -485290.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 245528.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318122.6248 EKtot = 77732.0761 EPtot = -395854.7009 BOND = 1399.4762 ANGLE = 3689.5933 DIHED = 5350.5706 1-4 NB = 1785.0340 1-4 EEL = 24367.4687 VDWAALS = 52280.8470 EELEC = -484727.6906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 245529.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318121.4840 EKtot = 78048.3099 EPtot = -396169.7939 BOND = 1450.5809 ANGLE = 3674.5378 DIHED = 5393.5634 1-4 NB = 1792.2552 1-4 EEL = 24340.0429 VDWAALS = 52355.2348 EELEC = -485176.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 245530.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318125.0476 EKtot = 78424.1689 EPtot = -396549.2166 BOND = 1375.1946 ANGLE = 3671.9123 DIHED = 5350.4994 1-4 NB = 1788.9332 1-4 EEL = 24338.3924 VDWAALS = 52897.6390 EELEC = -485971.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 245531.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318123.4362 EKtot = 78356.3699 EPtot = -396479.8061 BOND = 1415.5499 ANGLE = 3687.5923 DIHED = 5367.4909 1-4 NB = 1802.1739 1-4 EEL = 24454.1386 VDWAALS = 52266.6258 EELEC = -485473.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1747E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 245532.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318122.1807 EKtot = 77759.8707 EPtot = -395882.0514 BOND = 1425.5549 ANGLE = 3773.5993 DIHED = 5356.8522 1-4 NB = 1787.4461 1-4 EEL = 24316.2170 VDWAALS = 52508.2489 EELEC = -485049.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 245533.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318121.7143 EKtot = 78020.2041 EPtot = -396141.9184 BOND = 1403.3332 ANGLE = 3748.2804 DIHED = 5371.2070 1-4 NB = 1810.6332 1-4 EEL = 24357.0125 VDWAALS = 52579.3202 EELEC = -485411.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 245534.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318122.5597 EKtot = 78130.7643 EPtot = -396253.3240 BOND = 1409.5729 ANGLE = 3711.9515 DIHED = 5360.5557 1-4 NB = 1770.5273 1-4 EEL = 24293.5397 VDWAALS = 52354.3319 EELEC = -485153.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 245535.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318121.8704 EKtot = 78006.8760 EPtot = -396128.7463 BOND = 1378.3236 ANGLE = 3720.1446 DIHED = 5385.4838 1-4 NB = 1768.4500 1-4 EEL = 24371.0399 VDWAALS = 51861.6999 EELEC = -484613.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 245536.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318123.6011 EKtot = 78106.0040 EPtot = -396229.6050 BOND = 1387.1450 ANGLE = 3716.5332 DIHED = 5368.9460 1-4 NB = 1773.6741 1-4 EEL = 24291.9318 VDWAALS = 52077.0164 EELEC = -484844.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 245537.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -318124.2794 EKtot = 78559.3107 EPtot = -396683.5901 BOND = 1340.5988 ANGLE = 3761.7530 DIHED = 5352.1706 1-4 NB = 1761.3483 1-4 EEL = 24334.1918 VDWAALS = 52503.9454 EELEC = -485737.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 245538.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318121.3206 EKtot = 77926.3135 EPtot = -396047.6340 BOND = 1379.2024 ANGLE = 3770.7205 DIHED = 5402.0228 1-4 NB = 1753.3593 1-4 EEL = 24279.3729 VDWAALS = 52588.9813 EELEC = -485221.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 245539.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318123.0977 EKtot = 78024.9784 EPtot = -396148.0762 BOND = 1398.1954 ANGLE = 3679.9229 DIHED = 5400.5683 1-4 NB = 1784.0124 1-4 EEL = 24390.1497 VDWAALS = 52129.7820 EELEC = -484930.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 245540.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318122.6475 EKtot = 78000.7553 EPtot = -396123.4028 BOND = 1366.7582 ANGLE = 3680.9884 DIHED = 5394.5695 1-4 NB = 1781.0637 1-4 EEL = 24341.5317 VDWAALS = 52254.2990 EELEC = -484942.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8946E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 245541.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318123.2169 EKtot = 78263.8128 EPtot = -396387.0297 BOND = 1352.4376 ANGLE = 3767.9789 DIHED = 5363.5184 1-4 NB = 1804.3026 1-4 EEL = 24379.3793 VDWAALS = 52230.5452 EELEC = -485285.1917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 245542.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318123.5740 EKtot = 77958.7520 EPtot = -396082.3261 BOND = 1386.4764 ANGLE = 3728.6680 DIHED = 5372.4770 1-4 NB = 1806.1966 1-4 EEL = 24320.5692 VDWAALS = 52267.0863 EELEC = -484963.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 245543.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318124.2950 EKtot = 77821.8513 EPtot = -395946.1463 BOND = 1376.3083 ANGLE = 3713.9570 DIHED = 5331.2895 1-4 NB = 1786.1299 1-4 EEL = 24340.9469 VDWAALS = 52923.4261 EELEC = -485418.2039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 245544.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318121.9366 EKtot = 77989.8098 EPtot = -396111.7464 BOND = 1377.7287 ANGLE = 3727.2373 DIHED = 5340.1715 1-4 NB = 1808.9648 1-4 EEL = 24352.6248 VDWAALS = 52097.9102 EELEC = -484816.3838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 245545.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318123.7119 EKtot = 78347.2243 EPtot = -396470.9362 BOND = 1387.7557 ANGLE = 3718.6180 DIHED = 5359.5664 1-4 NB = 1789.6405 1-4 EEL = 24391.2316 VDWAALS = 52281.7109 EELEC = -485399.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 245546.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318122.7796 EKtot = 78218.2031 EPtot = -396340.9827 BOND = 1379.7596 ANGLE = 3680.9822 DIHED = 5365.1358 1-4 NB = 1795.4961 1-4 EEL = 24398.1583 VDWAALS = 52480.4632 EELEC = -485440.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 245547.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318123.2675 EKtot = 78054.6900 EPtot = -396177.9575 BOND = 1350.7604 ANGLE = 3757.3058 DIHED = 5372.8812 1-4 NB = 1792.8611 1-4 EEL = 24347.7416 VDWAALS = 52560.8601 EELEC = -485360.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 245548.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318121.3850 EKtot = 77790.7694 EPtot = -395912.1544 BOND = 1427.3062 ANGLE = 3735.8910 DIHED = 5379.6475 1-4 NB = 1770.2259 1-4 EEL = 24297.7011 VDWAALS = 52411.2498 EELEC = -484934.1759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6387E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 245549.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318124.8184 EKtot = 78267.5381 EPtot = -396392.3565 BOND = 1408.1461 ANGLE = 3695.7476 DIHED = 5355.4000 1-4 NB = 1817.7516 1-4 EEL = 24339.2269 VDWAALS = 51929.0002 EELEC = -484937.6288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 245550.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318123.2475 EKtot = 78414.3496 EPtot = -396537.5971 BOND = 1360.3318 ANGLE = 3745.6214 DIHED = 5410.4584 1-4 NB = 1791.1669 1-4 EEL = 24315.3359 VDWAALS = 52289.1028 EELEC = -485449.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 245551.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318123.8391 EKtot = 78372.9901 EPtot = -396496.8291 BOND = 1404.2246 ANGLE = 3670.0750 DIHED = 5385.3909 1-4 NB = 1807.9554 1-4 EEL = 24331.7635 VDWAALS = 52234.9576 EELEC = -485331.1962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 245552.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318123.2552 EKtot = 78251.2953 EPtot = -396374.5505 BOND = 1433.6217 ANGLE = 3725.9065 DIHED = 5385.2914 1-4 NB = 1776.7809 1-4 EEL = 24360.4835 VDWAALS = 52746.0016 EELEC = -485802.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 245553.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318123.8090 EKtot = 78389.3432 EPtot = -396513.1522 BOND = 1419.0720 ANGLE = 3698.5474 DIHED = 5377.0161 1-4 NB = 1790.5255 1-4 EEL = 24327.4946 VDWAALS = 52122.4898 EELEC = -485248.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 245554.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318123.9835 EKtot = 78243.8421 EPtot = -396367.8256 BOND = 1377.3253 ANGLE = 3727.8465 DIHED = 5426.2542 1-4 NB = 1781.2669 1-4 EEL = 24377.6637 VDWAALS = 52426.6921 EELEC = -485484.8744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 245555.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318122.0353 EKtot = 78126.4322 EPtot = -396248.4675 BOND = 1414.2198 ANGLE = 3745.3846 DIHED = 5367.4696 1-4 NB = 1786.7397 1-4 EEL = 24330.0863 VDWAALS = 52769.6573 EELEC = -485662.0248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3909E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 245556.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318124.9141 EKtot = 78315.9738 EPtot = -396440.8879 BOND = 1345.4715 ANGLE = 3675.8901 DIHED = 5379.3598 1-4 NB = 1804.0199 1-4 EEL = 24382.2992 VDWAALS = 52413.2963 EELEC = -485441.2245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 245557.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318122.9890 EKtot = 78194.2635 EPtot = -396317.2526 BOND = 1388.9732 ANGLE = 3705.8949 DIHED = 5404.6962 1-4 NB = 1797.0614 1-4 EEL = 24305.1640 VDWAALS = 53063.4711 EELEC = -485982.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 245558.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318123.1955 EKtot = 78027.4048 EPtot = -396150.6003 BOND = 1385.8807 ANGLE = 3733.0544 DIHED = 5384.4040 1-4 NB = 1796.3629 1-4 EEL = 24337.3375 VDWAALS = 52312.0796 EELEC = -485099.7194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 245559.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318124.1974 EKtot = 78213.7451 EPtot = -396337.9425 BOND = 1409.5705 ANGLE = 3762.7736 DIHED = 5375.7322 1-4 NB = 1780.3646 1-4 EEL = 24283.3677 VDWAALS = 52072.2496 EELEC = -485022.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6376E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 245560.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318123.2995 EKtot = 78434.9312 EPtot = -396558.2307 BOND = 1400.3924 ANGLE = 3700.9847 DIHED = 5349.8833 1-4 NB = 1764.2532 1-4 EEL = 24361.4014 VDWAALS = 52361.9791 EELEC = -485497.1248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 245561.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318121.3967 EKtot = 77952.5620 EPtot = -396073.9587 BOND = 1421.0134 ANGLE = 3755.7368 DIHED = 5374.8904 1-4 NB = 1772.0444 1-4 EEL = 24386.2136 VDWAALS = 52419.3339 EELEC = -485203.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 245562.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318123.5416 EKtot = 78369.6707 EPtot = -396493.2123 BOND = 1393.8601 ANGLE = 3758.8301 DIHED = 5366.3210 1-4 NB = 1790.4322 1-4 EEL = 24268.5298 VDWAALS = 52341.9788 EELEC = -485413.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6301E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 245563.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318122.6380 EKtot = 78034.1511 EPtot = -396156.7891 BOND = 1430.1978 ANGLE = 3691.1049 DIHED = 5375.8887 1-4 NB = 1801.4334 1-4 EEL = 24329.4809 VDWAALS = 52731.6828 EELEC = -485516.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6200E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 245564.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318123.1956 EKtot = 78167.5319 EPtot = -396290.7275 BOND = 1445.7784 ANGLE = 3741.9277 DIHED = 5331.8998 1-4 NB = 1763.6404 1-4 EEL = 24329.3780 VDWAALS = 52207.2513 EELEC = -485110.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 245565.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318123.7064 EKtot = 78418.9038 EPtot = -396542.6102 BOND = 1379.9135 ANGLE = 3682.3590 DIHED = 5402.9136 1-4 NB = 1790.6562 1-4 EEL = 24325.6480 VDWAALS = 52738.9271 EELEC = -485863.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 245566.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318121.6916 EKtot = 77890.6000 EPtot = -396012.2915 BOND = 1364.6867 ANGLE = 3757.9975 DIHED = 5365.4763 1-4 NB = 1788.1722 1-4 EEL = 24413.6790 VDWAALS = 52499.0695 EELEC = -485201.3728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9420E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 245567.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318123.8644 EKtot = 77992.4680 EPtot = -396116.3324 BOND = 1420.3387 ANGLE = 3763.9821 DIHED = 5368.8124 1-4 NB = 1746.3711 1-4 EEL = 24325.7339 VDWAALS = 52237.2325 EELEC = -484978.8032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 245568.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318121.8550 EKtot = 78134.3749 EPtot = -396256.2299 BOND = 1414.4541 ANGLE = 3703.2126 DIHED = 5331.8255 1-4 NB = 1764.8794 1-4 EEL = 24316.5077 VDWAALS = 52390.0804 EELEC = -485177.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8632E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 245569.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318122.6355 EKtot = 77853.9600 EPtot = -395976.5955 BOND = 1398.2954 ANGLE = 3636.1620 DIHED = 5307.9321 1-4 NB = 1797.8283 1-4 EEL = 24257.7986 VDWAALS = 51721.2032 EELEC = -484095.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 245570.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318123.2020 EKtot = 78072.7093 EPtot = -396195.9113 BOND = 1338.4107 ANGLE = 3733.0811 DIHED = 5380.0290 1-4 NB = 1799.2615 1-4 EEL = 24383.4249 VDWAALS = 52637.1983 EELEC = -485467.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 245571.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318122.6619 EKtot = 78152.9437 EPtot = -396275.6056 BOND = 1375.5627 ANGLE = 3756.5476 DIHED = 5364.0274 1-4 NB = 1783.1061 1-4 EEL = 24282.2054 VDWAALS = 52438.7746 EELEC = -485275.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 245572.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318122.2213 EKtot = 78413.0820 EPtot = -396535.3033 BOND = 1379.6937 ANGLE = 3704.7895 DIHED = 5399.7913 1-4 NB = 1776.5658 1-4 EEL = 24298.1217 VDWAALS = 52418.4497 EELEC = -485512.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 245573.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318122.4683 EKtot = 77954.6292 EPtot = -396077.0975 BOND = 1405.6970 ANGLE = 3704.2610 DIHED = 5355.9210 1-4 NB = 1797.8767 1-4 EEL = 24380.0040 VDWAALS = 52795.7021 EELEC = -485516.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 245574.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318123.9767 EKtot = 78116.0073 EPtot = -396239.9839 BOND = 1345.2839 ANGLE = 3699.6338 DIHED = 5397.1865 1-4 NB = 1778.1500 1-4 EEL = 24286.1187 VDWAALS = 52221.3837 EELEC = -484967.7405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 245575.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318120.8017 EKtot = 77787.6322 EPtot = -395908.4339 BOND = 1425.2688 ANGLE = 3765.3884 DIHED = 5339.0533 1-4 NB = 1792.1282 1-4 EEL = 24308.5350 VDWAALS = 52552.8349 EELEC = -485091.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 245576.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318124.8614 EKtot = 78265.1042 EPtot = -396389.9656 BOND = 1407.2215 ANGLE = 3733.8300 DIHED = 5361.2320 1-4 NB = 1774.4690 1-4 EEL = 24295.4321 VDWAALS = 52624.3562 EELEC = -485586.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 245577.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318123.0077 EKtot = 78017.5026 EPtot = -396140.5103 BOND = 1373.7012 ANGLE = 3646.8334 DIHED = 5388.9911 1-4 NB = 1773.6956 1-4 EEL = 24365.6945 VDWAALS = 52369.2327 EELEC = -485058.6588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 245578.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318122.6878 EKtot = 77899.0250 EPtot = -396021.7128 BOND = 1345.5037 ANGLE = 3777.2714 DIHED = 5393.9694 1-4 NB = 1769.3085 1-4 EEL = 24291.8587 VDWAALS = 52512.8684 EELEC = -485112.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 245579.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318121.8997 EKtot = 77820.9094 EPtot = -395942.8091 BOND = 1377.8269 ANGLE = 3725.8891 DIHED = 5376.6746 1-4 NB = 1801.2690 1-4 EEL = 24272.8286 VDWAALS = 52403.5098 EELEC = -484900.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 245580.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318124.2366 EKtot = 78129.4451 EPtot = -396253.6817 BOND = 1356.3482 ANGLE = 3658.9382 DIHED = 5437.4099 1-4 NB = 1777.1376 1-4 EEL = 24350.9821 VDWAALS = 52097.9782 EELEC = -484932.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 245581.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318124.0101 EKtot = 78320.1764 EPtot = -396444.1865 BOND = 1395.6689 ANGLE = 3741.2473 DIHED = 5378.6205 1-4 NB = 1768.4089 1-4 EEL = 24312.9831 VDWAALS = 52272.2284 EELEC = -485313.3435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 245582.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -318122.7008 EKtot = 78624.5223 EPtot = -396747.2231 BOND = 1373.3990 ANGLE = 3775.5862 DIHED = 5384.2150 1-4 NB = 1749.7634 1-4 EEL = 24314.4609 VDWAALS = 52956.9594 EELEC = -486301.6070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 245583.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318124.2543 EKtot = 78127.4836 EPtot = -396251.7379 BOND = 1415.3267 ANGLE = 3767.6204 DIHED = 5354.4845 1-4 NB = 1786.2244 1-4 EEL = 24312.0920 VDWAALS = 52728.5613 EELEC = -485616.0473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 245584.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318122.6560 EKtot = 78021.8540 EPtot = -396144.5100 BOND = 1387.3445 ANGLE = 3745.9663 DIHED = 5362.1946 1-4 NB = 1805.1375 1-4 EEL = 24386.1594 VDWAALS = 52041.7470 EELEC = -484873.0593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4167E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 245585.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318121.9106 EKtot = 77947.0615 EPtot = -396068.9721 BOND = 1378.7987 ANGLE = 3723.5104 DIHED = 5357.9882 1-4 NB = 1796.8762 1-4 EEL = 24374.4825 VDWAALS = 52679.9086 EELEC = -485380.5368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 245586.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318122.7534 EKtot = 78181.6188 EPtot = -396304.3722 BOND = 1396.0689 ANGLE = 3718.8207 DIHED = 5359.0527 1-4 NB = 1789.4279 1-4 EEL = 24361.6361 VDWAALS = 53080.7620 EELEC = -486010.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 245587.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318124.5426 EKtot = 78192.9082 EPtot = -396317.4508 BOND = 1399.4429 ANGLE = 3615.6349 DIHED = 5395.0950 1-4 NB = 1788.8552 1-4 EEL = 24361.6680 VDWAALS = 52260.7861 EELEC = -485138.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 245588.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318121.3946 EKtot = 77937.5251 EPtot = -396058.9197 BOND = 1426.9123 ANGLE = 3691.9251 DIHED = 5344.9715 1-4 NB = 1770.9086 1-4 EEL = 24291.0123 VDWAALS = 52370.1848 EELEC = -484954.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 245589.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318120.6583 EKtot = 77945.8092 EPtot = -396066.4675 BOND = 1455.0337 ANGLE = 3684.6955 DIHED = 5379.7456 1-4 NB = 1813.6864 1-4 EEL = 24386.7633 VDWAALS = 52484.4580 EELEC = -485270.8500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 245590.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318122.7746 EKtot = 78047.4962 EPtot = -396170.2708 BOND = 1369.5730 ANGLE = 3746.4634 DIHED = 5362.6067 1-4 NB = 1797.8637 1-4 EEL = 24331.5708 VDWAALS = 52654.7432 EELEC = -485433.0916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 245591.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318123.9563 EKtot = 78320.2373 EPtot = -396444.1936 BOND = 1420.5666 ANGLE = 3699.3054 DIHED = 5341.5777 1-4 NB = 1763.6832 1-4 EEL = 24293.0512 VDWAALS = 52453.3182 EELEC = -485415.6960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 245592.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318122.4283 EKtot = 77817.2868 EPtot = -395939.7151 BOND = 1412.1429 ANGLE = 3771.5150 DIHED = 5340.4082 1-4 NB = 1813.1563 1-4 EEL = 24366.7940 VDWAALS = 52662.3428 EELEC = -485306.0743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6398E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 245593.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318121.9968 EKtot = 78022.5495 EPtot = -396144.5463 BOND = 1420.8967 ANGLE = 3737.7537 DIHED = 5379.1077 1-4 NB = 1794.8751 1-4 EEL = 24347.6195 VDWAALS = 52163.0696 EELEC = -484987.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 245594.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318122.6072 EKtot = 77768.6113 EPtot = -395891.2185 BOND = 1377.6265 ANGLE = 3748.2115 DIHED = 5380.2779 1-4 NB = 1791.5029 1-4 EEL = 24374.5642 VDWAALS = 51922.6980 EELEC = -484486.0995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 245595.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318124.9083 EKtot = 78214.8091 EPtot = -396339.7174 BOND = 1361.5361 ANGLE = 3754.2832 DIHED = 5390.0368 1-4 NB = 1764.3235 1-4 EEL = 24310.3603 VDWAALS = 52317.5209 EELEC = -485237.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 245596.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -318125.9284 EKtot = 78610.1683 EPtot = -396736.0967 BOND = 1367.4149 ANGLE = 3691.1183 DIHED = 5392.9229 1-4 NB = 1774.9147 1-4 EEL = 24322.9714 VDWAALS = 52098.3064 EELEC = -485383.7453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 245597.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318121.9456 EKtot = 78188.5564 EPtot = -396310.5020 BOND = 1414.9242 ANGLE = 3737.1630 DIHED = 5396.8460 1-4 NB = 1804.1126 1-4 EEL = 24276.4632 VDWAALS = 52104.6007 EELEC = -485044.6117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 245598.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318121.4344 EKtot = 78010.8708 EPtot = -396132.3052 BOND = 1375.9315 ANGLE = 3692.3639 DIHED = 5369.9170 1-4 NB = 1796.1644 1-4 EEL = 24391.1608 VDWAALS = 52444.0638 EELEC = -485201.9068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 245599.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318122.3934 EKtot = 78104.7110 EPtot = -396227.1044 BOND = 1421.7408 ANGLE = 3717.5849 DIHED = 5396.5362 1-4 NB = 1784.9401 1-4 EEL = 24375.1473 VDWAALS = 52534.7789 EELEC = -485457.8326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 245600.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318123.5671 EKtot = 78184.2046 EPtot = -396307.7717 BOND = 1385.3038 ANGLE = 3750.6824 DIHED = 5368.0046 1-4 NB = 1788.2883 1-4 EEL = 24287.3676 VDWAALS = 52740.5447 EELEC = -485627.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 245601.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318123.4663 EKtot = 78170.4980 EPtot = -396293.9643 BOND = 1371.5160 ANGLE = 3701.1275 DIHED = 5412.1366 1-4 NB = 1788.8240 1-4 EEL = 24327.6516 VDWAALS = 52268.0140 EELEC = -485163.2341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 245602.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318123.1411 EKtot = 77927.7490 EPtot = -396050.8901 BOND = 1449.2248 ANGLE = 3737.9809 DIHED = 5369.9375 1-4 NB = 1754.5278 1-4 EEL = 24254.9682 VDWAALS = 52084.1634 EELEC = -484701.6928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 245603.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318122.4587 EKtot = 78117.8063 EPtot = -396240.2650 BOND = 1449.4856 ANGLE = 3661.0594 DIHED = 5380.9326 1-4 NB = 1804.0665 1-4 EEL = 24333.7469 VDWAALS = 52506.3865 EELEC = -485375.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 245604.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318123.6923 EKtot = 78186.3884 EPtot = -396310.0807 BOND = 1406.7732 ANGLE = 3730.8625 DIHED = 5355.7930 1-4 NB = 1783.7062 1-4 EEL = 24386.6096 VDWAALS = 52548.3683 EELEC = -485522.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 245605.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318123.5186 EKtot = 78057.8672 EPtot = -396181.3858 BOND = 1425.3878 ANGLE = 3721.2733 DIHED = 5382.9493 1-4 NB = 1807.6217 1-4 EEL = 24348.9007 VDWAALS = 52617.5108 EELEC = -485485.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 245606.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318124.1186 EKtot = 78036.5246 EPtot = -396160.6432 BOND = 1416.9601 ANGLE = 3768.1153 DIHED = 5337.1232 1-4 NB = 1770.2209 1-4 EEL = 24380.5041 VDWAALS = 52781.6748 EELEC = -485615.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 245607.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318122.1149 EKtot = 78227.8691 EPtot = -396349.9839 BOND = 1443.6404 ANGLE = 3777.9390 DIHED = 5357.1878 1-4 NB = 1782.0287 1-4 EEL = 24360.1793 VDWAALS = 52611.4977 EELEC = -485682.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 245608.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318122.4256 EKtot = 78146.6671 EPtot = -396269.0927 BOND = 1422.3090 ANGLE = 3810.1415 DIHED = 5324.0729 1-4 NB = 1736.7503 1-4 EEL = 24340.6464 VDWAALS = 51923.4891 EELEC = -484826.5019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 245609.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318121.5956 EKtot = 78028.0108 EPtot = -396149.6064 BOND = 1415.2378 ANGLE = 3650.4175 DIHED = 5356.0283 1-4 NB = 1787.6511 1-4 EEL = 24349.4020 VDWAALS = 52537.3872 EELEC = -485245.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 245610.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318122.4313 EKtot = 78205.3887 EPtot = -396327.8200 BOND = 1404.9915 ANGLE = 3827.1535 DIHED = 5393.0907 1-4 NB = 1815.5594 1-4 EEL = 24329.6146 VDWAALS = 52716.0741 EELEC = -485814.3038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 245611.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318122.2621 EKtot = 78037.0952 EPtot = -396159.3573 BOND = 1446.0301 ANGLE = 3792.5275 DIHED = 5388.5524 1-4 NB = 1761.8451 1-4 EEL = 24401.4045 VDWAALS = 52456.7329 EELEC = -485406.4498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 245612.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318123.6542 EKtot = 78195.1041 EPtot = -396318.7584 BOND = 1459.1724 ANGLE = 3704.2009 DIHED = 5374.3358 1-4 NB = 1813.6231 1-4 EEL = 24328.9983 VDWAALS = 52420.0309 EELEC = -485419.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 245613.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318123.4630 EKtot = 77940.5509 EPtot = -396064.0138 BOND = 1362.9117 ANGLE = 3797.1702 DIHED = 5359.2676 1-4 NB = 1793.1238 1-4 EEL = 24399.0091 VDWAALS = 52113.4814 EELEC = -484888.9777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 245614.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318124.5781 EKtot = 78457.1971 EPtot = -396581.7751 BOND = 1425.6094 ANGLE = 3693.1315 DIHED = 5332.3522 1-4 NB = 1804.4839 1-4 EEL = 24368.6211 VDWAALS = 53366.8568 EELEC = -486572.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6803E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 245615.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318121.2165 EKtot = 77998.2417 EPtot = -396119.4582 BOND = 1427.9666 ANGLE = 3751.6387 DIHED = 5341.8318 1-4 NB = 1773.0707 1-4 EEL = 24289.0570 VDWAALS = 52084.7088 EELEC = -484787.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 245616.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318122.1628 EKtot = 78133.8791 EPtot = -396256.0419 BOND = 1376.3813 ANGLE = 3725.0038 DIHED = 5371.2091 1-4 NB = 1773.6607 1-4 EEL = 24353.0564 VDWAALS = 52572.3104 EELEC = -485427.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 245617.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318124.0103 EKtot = 78098.5253 EPtot = -396222.5357 BOND = 1379.6242 ANGLE = 3844.7493 DIHED = 5357.7222 1-4 NB = 1781.1654 1-4 EEL = 24363.7456 VDWAALS = 52406.6741 EELEC = -485356.2165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 245618.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318122.5827 EKtot = 77724.2278 EPtot = -395846.8105 BOND = 1395.1689 ANGLE = 3745.6744 DIHED = 5318.0489 1-4 NB = 1776.9140 1-4 EEL = 24389.2742 VDWAALS = 52509.5010 EELEC = -484981.3921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 245619.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318123.7221 EKtot = 78260.9579 EPtot = -396384.6800 BOND = 1360.2472 ANGLE = 3802.3489 DIHED = 5318.2759 1-4 NB = 1786.3780 1-4 EEL = 24392.5499 VDWAALS = 52304.6356 EELEC = -485349.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 245620.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318124.0178 EKtot = 78254.9060 EPtot = -396378.9237 BOND = 1398.1695 ANGLE = 3749.9808 DIHED = 5380.8770 1-4 NB = 1785.3126 1-4 EEL = 24361.6545 VDWAALS = 52403.1172 EELEC = -485458.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 245621.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318123.3743 EKtot = 78313.6828 EPtot = -396437.0572 BOND = 1409.1028 ANGLE = 3784.5655 DIHED = 5390.3380 1-4 NB = 1823.9860 1-4 EEL = 24409.6401 VDWAALS = 52750.3749 EELEC = -486005.0644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 245622.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318122.6780 EKtot = 78095.4948 EPtot = -396218.1729 BOND = 1426.7492 ANGLE = 3752.3220 DIHED = 5343.8863 1-4 NB = 1794.6344 1-4 EEL = 24266.9884 VDWAALS = 52192.2232 EELEC = -484994.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 245623.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318123.3084 EKtot = 77939.7228 EPtot = -396063.0312 BOND = 1407.1926 ANGLE = 3724.0596 DIHED = 5345.8801 1-4 NB = 1803.5732 1-4 EEL = 24347.9523 VDWAALS = 52308.7129 EELEC = -485000.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 245624.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318123.1215 EKtot = 77973.2299 EPtot = -396096.3514 BOND = 1448.7295 ANGLE = 3689.0498 DIHED = 5391.1375 1-4 NB = 1784.4052 1-4 EEL = 24366.8452 VDWAALS = 52843.6846 EELEC = -485620.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 245625.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318123.5774 EKtot = 78352.3030 EPtot = -396475.8804 BOND = 1378.2678 ANGLE = 3754.9516 DIHED = 5374.6643 1-4 NB = 1806.3486 1-4 EEL = 24372.1591 VDWAALS = 52093.8291 EELEC = -485256.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 245626.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318123.6503 EKtot = 78206.3898 EPtot = -396330.0401 BOND = 1374.5890 ANGLE = 3711.2757 DIHED = 5370.5836 1-4 NB = 1787.3226 1-4 EEL = 24332.8658 VDWAALS = 52544.3106 EELEC = -485450.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 245627.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318124.8249 EKtot = 78043.3551 EPtot = -396168.1800 BOND = 1337.8230 ANGLE = 3764.7986 DIHED = 5365.7646 1-4 NB = 1808.4615 1-4 EEL = 24376.9629 VDWAALS = 52196.3552 EELEC = -485018.3459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 245628.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318126.2794 EKtot = 78188.0680 EPtot = -396314.3475 BOND = 1339.9494 ANGLE = 3700.0511 DIHED = 5338.0816 1-4 NB = 1789.7950 1-4 EEL = 24382.1819 VDWAALS = 52423.1943 EELEC = -485287.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 245629.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318124.4430 EKtot = 78434.1997 EPtot = -396558.6427 BOND = 1394.3889 ANGLE = 3703.3345 DIHED = 5418.1258 1-4 NB = 1783.0815 1-4 EEL = 24331.8355 VDWAALS = 51987.1492 EELEC = -485176.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 245630.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318121.9795 EKtot = 78008.6511 EPtot = -396130.6305 BOND = 1344.0714 ANGLE = 3724.2270 DIHED = 5356.4580 1-4 NB = 1809.6897 1-4 EEL = 24413.8061 VDWAALS = 52618.2565 EELEC = -485397.1392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3548E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 245631.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318122.5296 EKtot = 78226.6431 EPtot = -396349.1726 BOND = 1380.0864 ANGLE = 3725.9497 DIHED = 5355.6164 1-4 NB = 1782.8297 1-4 EEL = 24463.7749 VDWAALS = 52333.5640 EELEC = -485390.9937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 245632.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318122.6573 EKtot = 78089.7676 EPtot = -396212.4250 BOND = 1416.3166 ANGLE = 3720.0436 DIHED = 5406.1385 1-4 NB = 1755.5168 1-4 EEL = 24316.8416 VDWAALS = 52613.0358 EELEC = -485440.3177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 245633.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318122.1704 EKtot = 78075.4198 EPtot = -396197.5902 BOND = 1406.9482 ANGLE = 3742.6408 DIHED = 5416.2173 1-4 NB = 1766.4676 1-4 EEL = 24338.5098 VDWAALS = 52793.9926 EELEC = -485662.3666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 245634.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318123.7795 EKtot = 77978.3065 EPtot = -396102.0860 BOND = 1447.4555 ANGLE = 3723.5109 DIHED = 5379.7376 1-4 NB = 1764.0836 1-4 EEL = 24322.2035 VDWAALS = 52549.2630 EELEC = -485288.3402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 245635.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318122.2767 EKtot = 77982.7430 EPtot = -396105.0197 BOND = 1433.6541 ANGLE = 3726.6624 DIHED = 5374.0981 1-4 NB = 1784.2573 1-4 EEL = 24417.9643 VDWAALS = 52378.7269 EELEC = -485220.3829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 245636.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318124.6519 EKtot = 78189.2593 EPtot = -396313.9112 BOND = 1406.8485 ANGLE = 3698.0071 DIHED = 5367.3962 1-4 NB = 1796.0155 1-4 EEL = 24359.4099 VDWAALS = 52178.5896 EELEC = -485120.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 245637.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318123.3319 EKtot = 78148.8297 EPtot = -396272.1616 BOND = 1450.5258 ANGLE = 3770.4862 DIHED = 5356.9622 1-4 NB = 1782.9691 1-4 EEL = 24318.7469 VDWAALS = 53145.4552 EELEC = -486097.3069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 245638.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318122.4993 EKtot = 77998.4058 EPtot = -396120.9051 BOND = 1446.9206 ANGLE = 3699.2619 DIHED = 5351.2319 1-4 NB = 1767.7820 1-4 EEL = 24393.8439 VDWAALS = 52649.8857 EELEC = -485429.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 245639.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318123.0882 EKtot = 78029.4355 EPtot = -396152.5237 BOND = 1437.9177 ANGLE = 3701.7560 DIHED = 5359.3239 1-4 NB = 1792.0433 1-4 EEL = 24362.8522 VDWAALS = 52523.2666 EELEC = -485329.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 245640.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318122.8497 EKtot = 78098.2776 EPtot = -396221.1273 BOND = 1395.2971 ANGLE = 3751.0953 DIHED = 5328.8056 1-4 NB = 1778.1049 1-4 EEL = 24364.5816 VDWAALS = 52329.0733 EELEC = -485168.0851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 245641.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318122.2397 EKtot = 78396.4210 EPtot = -396518.6607 BOND = 1398.5535 ANGLE = 3704.3601 DIHED = 5364.2227 1-4 NB = 1808.1431 1-4 EEL = 24384.0658 VDWAALS = 52941.6499 EELEC = -486119.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 245642.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318122.9215 EKtot = 78058.1966 EPtot = -396181.1182 BOND = 1403.4042 ANGLE = 3792.3259 DIHED = 5364.8039 1-4 NB = 1803.3654 1-4 EEL = 24341.2307 VDWAALS = 52841.0388 EELEC = -485727.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 245643.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318123.3478 EKtot = 77955.7201 EPtot = -396079.0679 BOND = 1431.5481 ANGLE = 3694.6483 DIHED = 5367.9894 1-4 NB = 1788.8075 1-4 EEL = 24341.4332 VDWAALS = 52025.8969 EELEC = -484729.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 245644.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318123.3712 EKtot = 78399.0390 EPtot = -396522.4103 BOND = 1405.6614 ANGLE = 3701.4592 DIHED = 5363.4942 1-4 NB = 1799.0205 1-4 EEL = 24387.0359 VDWAALS = 52711.1833 EELEC = -485890.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 245645.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318124.4514 EKtot = 78010.6516 EPtot = -396135.1030 BOND = 1401.2529 ANGLE = 3714.0806 DIHED = 5364.2966 1-4 NB = 1783.8304 1-4 EEL = 24346.4161 VDWAALS = 52372.6045 EELEC = -485117.5840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 245646.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318123.8543 EKtot = 78052.0082 EPtot = -396175.8625 BOND = 1415.5190 ANGLE = 3675.2368 DIHED = 5367.0619 1-4 NB = 1816.6498 1-4 EEL = 24425.8752 VDWAALS = 52121.7776 EELEC = -484997.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 245647.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318123.1097 EKtot = 77993.6704 EPtot = -396116.7801 BOND = 1426.8291 ANGLE = 3751.9206 DIHED = 5387.0246 1-4 NB = 1810.1065 1-4 EEL = 24325.5318 VDWAALS = 52215.4119 EELEC = -485033.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4014E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 245648.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318122.5097 EKtot = 78221.1063 EPtot = -396343.6160 BOND = 1401.2268 ANGLE = 3744.4594 DIHED = 5372.1671 1-4 NB = 1778.0366 1-4 EEL = 24369.4017 VDWAALS = 52652.9821 EELEC = -485661.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 245649.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318123.2521 EKtot = 78061.8091 EPtot = -396185.0612 BOND = 1393.3265 ANGLE = 3735.6209 DIHED = 5342.0535 1-4 NB = 1765.0190 1-4 EEL = 24307.3686 VDWAALS = 52222.6669 EELEC = -484951.1166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 245650.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318123.8071 EKtot = 77865.3794 EPtot = -395989.1865 BOND = 1360.9485 ANGLE = 3697.8331 DIHED = 5414.7977 1-4 NB = 1799.3680 1-4 EEL = 24368.0823 VDWAALS = 52277.9309 EELEC = -484908.1471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 245651.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318123.0378 EKtot = 78267.1133 EPtot = -396390.1511 BOND = 1453.2017 ANGLE = 3677.1557 DIHED = 5391.4074 1-4 NB = 1764.8806 1-4 EEL = 24364.7053 VDWAALS = 52367.2476 EELEC = -485408.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 245652.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318122.4142 EKtot = 78275.1633 EPtot = -396397.5775 BOND = 1386.1391 ANGLE = 3727.1313 DIHED = 5389.9973 1-4 NB = 1795.5825 1-4 EEL = 24405.3614 VDWAALS = 52811.5532 EELEC = -485913.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 245653.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318122.3550 EKtot = 78097.8445 EPtot = -396220.1995 BOND = 1410.5097 ANGLE = 3655.5407 DIHED = 5367.8749 1-4 NB = 1787.9660 1-4 EEL = 24383.6094 VDWAALS = 52542.5219 EELEC = -485368.2222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 245654.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318123.5241 EKtot = 78130.7698 EPtot = -396254.2939 BOND = 1357.1020 ANGLE = 3783.1020 DIHED = 5354.8499 1-4 NB = 1797.5522 1-4 EEL = 24354.9271 VDWAALS = 52551.9120 EELEC = -485453.7391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 245655.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318122.6397 EKtot = 78049.7397 EPtot = -396172.3794 BOND = 1399.7339 ANGLE = 3655.4918 DIHED = 5392.0019 1-4 NB = 1765.9567 1-4 EEL = 24380.1048 VDWAALS = 52937.4236 EELEC = -485703.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 245656.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318122.2720 EKtot = 77974.5974 EPtot = -396096.8694 BOND = 1388.9804 ANGLE = 3725.0809 DIHED = 5353.7909 1-4 NB = 1775.3107 1-4 EEL = 24410.2449 VDWAALS = 51705.0969 EELEC = -484455.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 245657.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318123.6256 EKtot = 78491.6763 EPtot = -396615.3020 BOND = 1335.1596 ANGLE = 3718.8784 DIHED = 5381.9449 1-4 NB = 1797.4563 1-4 EEL = 24381.2373 VDWAALS = 52686.9405 EELEC = -485916.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 245658.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318122.9554 EKtot = 78354.9761 EPtot = -396477.9315 BOND = 1393.9533 ANGLE = 3690.7460 DIHED = 5358.3027 1-4 NB = 1784.6647 1-4 EEL = 24378.7695 VDWAALS = 52727.1291 EELEC = -485811.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 245659.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318121.4526 EKtot = 78040.7408 EPtot = -396162.1934 BOND = 1369.2831 ANGLE = 3782.5362 DIHED = 5342.3374 1-4 NB = 1797.6645 1-4 EEL = 24388.4799 VDWAALS = 51927.6141 EELEC = -484770.1084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 245660.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318122.4326 EKtot = 78138.4725 EPtot = -396260.9051 BOND = 1404.3610 ANGLE = 3668.6542 DIHED = 5363.9282 1-4 NB = 1811.9698 1-4 EEL = 24400.0516 VDWAALS = 52950.3197 EELEC = -485860.1896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 245661.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318122.7767 EKtot = 78163.3766 EPtot = -396286.1532 BOND = 1385.9981 ANGLE = 3734.4223 DIHED = 5307.6721 1-4 NB = 1790.5929 1-4 EEL = 24364.8881 VDWAALS = 51988.4365 EELEC = -484858.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 245662.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318123.1971 EKtot = 78170.8391 EPtot = -396294.0362 BOND = 1368.8273 ANGLE = 3626.7873 DIHED = 5371.1031 1-4 NB = 1782.7470 1-4 EEL = 24410.3073 VDWAALS = 52377.3744 EELEC = -485231.1827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 245663.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318124.4387 EKtot = 78198.5586 EPtot = -396322.9973 BOND = 1386.6478 ANGLE = 3684.9781 DIHED = 5373.6796 1-4 NB = 1791.4096 1-4 EEL = 24383.1224 VDWAALS = 52212.2098 EELEC = -485155.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 245664.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318122.4871 EKtot = 77990.6109 EPtot = -396113.0980 BOND = 1425.9631 ANGLE = 3753.3025 DIHED = 5356.1514 1-4 NB = 1781.9600 1-4 EEL = 24325.8839 VDWAALS = 52640.5019 EELEC = -485396.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 245665.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318125.2308 EKtot = 78329.3788 EPtot = -396454.6097 BOND = 1354.0313 ANGLE = 3683.4285 DIHED = 5381.0770 1-4 NB = 1819.5255 1-4 EEL = 24347.2418 VDWAALS = 51987.2369 EELEC = -485027.1508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 245666.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318123.9094 EKtot = 78160.5025 EPtot = -396284.4119 BOND = 1389.4434 ANGLE = 3718.8734 DIHED = 5361.2997 1-4 NB = 1796.8080 1-4 EEL = 24416.5785 VDWAALS = 52171.4562 EELEC = -485138.8711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 245667.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318124.7922 EKtot = 78303.7522 EPtot = -396428.5445 BOND = 1409.3349 ANGLE = 3659.0207 DIHED = 5373.3263 1-4 NB = 1787.1788 1-4 EEL = 24399.5074 VDWAALS = 52161.5361 EELEC = -485218.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 245668.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318125.1868 EKtot = 78295.3183 EPtot = -396420.5052 BOND = 1362.9254 ANGLE = 3694.6343 DIHED = 5353.4645 1-4 NB = 1786.9721 1-4 EEL = 24395.7685 VDWAALS = 52608.6574 EELEC = -485622.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 245669.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318124.3374 EKtot = 78206.6142 EPtot = -396330.9517 BOND = 1413.5124 ANGLE = 3725.8740 DIHED = 5403.4296 1-4 NB = 1790.4897 1-4 EEL = 24394.5782 VDWAALS = 52517.3624 EELEC = -485576.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 245670.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318124.3433 EKtot = 78011.6602 EPtot = -396136.0035 BOND = 1419.1078 ANGLE = 3694.5422 DIHED = 5326.1570 1-4 NB = 1784.9500 1-4 EEL = 24415.3166 VDWAALS = 52590.9188 EELEC = -485366.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 245671.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -318123.1658 EKtot = 78563.8380 EPtot = -396687.0038 BOND = 1397.1199 ANGLE = 3667.9274 DIHED = 5344.5245 1-4 NB = 1760.3773 1-4 EEL = 24315.3975 VDWAALS = 52368.7607 EELEC = -485541.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 245672.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318122.4398 EKtot = 78012.5255 EPtot = -396134.9652 BOND = 1347.8989 ANGLE = 3737.4059 DIHED = 5387.0667 1-4 NB = 1782.3134 1-4 EEL = 24390.5435 VDWAALS = 52212.9027 EELEC = -484993.0964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 245673.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318121.7593 EKtot = 77884.7540 EPtot = -396006.5132 BOND = 1386.4753 ANGLE = 3790.4860 DIHED = 5318.4115 1-4 NB = 1798.4483 1-4 EEL = 24380.8110 VDWAALS = 52935.7626 EELEC = -485616.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 245674.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318122.3897 EKtot = 78103.4267 EPtot = -396225.8164 BOND = 1407.7001 ANGLE = 3782.0758 DIHED = 5360.0124 1-4 NB = 1748.6391 1-4 EEL = 24290.2458 VDWAALS = 52549.1854 EELEC = -485363.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 245675.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318123.3376 EKtot = 78113.7728 EPtot = -396237.1103 BOND = 1388.2577 ANGLE = 3711.0460 DIHED = 5386.6164 1-4 NB = 1804.3945 1-4 EEL = 24479.2800 VDWAALS = 52624.8137 EELEC = -485631.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 245676.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318122.9393 EKtot = 78190.7016 EPtot = -396313.6409 BOND = 1411.2507 ANGLE = 3750.1070 DIHED = 5368.8016 1-4 NB = 1776.2969 1-4 EEL = 24372.9426 VDWAALS = 52244.0499 EELEC = -485237.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 245677.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318121.7135 EKtot = 77911.2677 EPtot = -396032.9812 BOND = 1374.4002 ANGLE = 3729.7085 DIHED = 5306.1203 1-4 NB = 1796.0130 1-4 EEL = 24402.2570 VDWAALS = 52752.9121 EELEC = -485394.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 245678.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318123.2497 EKtot = 78286.7828 EPtot = -396410.0325 BOND = 1410.0918 ANGLE = 3655.2409 DIHED = 5302.8756 1-4 NB = 1825.1565 1-4 EEL = 24363.0475 VDWAALS = 52692.9301 EELEC = -485659.3750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 245679.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318122.9693 EKtot = 78164.5168 EPtot = -396287.4861 BOND = 1408.1555 ANGLE = 3734.3233 DIHED = 5361.3561 1-4 NB = 1776.9328 1-4 EEL = 24315.5260 VDWAALS = 52747.8226 EELEC = -485631.6023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 245680.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318121.6035 EKtot = 78322.9877 EPtot = -396444.5912 BOND = 1393.3801 ANGLE = 3713.4773 DIHED = 5336.5676 1-4 NB = 1769.5139 1-4 EEL = 24304.8670 VDWAALS = 52549.3152 EELEC = -485511.7124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 245681.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318123.7608 EKtot = 78013.3840 EPtot = -396137.1448 BOND = 1396.3874 ANGLE = 3699.7614 DIHED = 5377.0198 1-4 NB = 1769.5009 1-4 EEL = 24343.8124 VDWAALS = 52100.9514 EELEC = -484824.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 245682.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318122.3959 EKtot = 77890.9744 EPtot = -396013.3703 BOND = 1411.2193 ANGLE = 3668.3070 DIHED = 5355.8352 1-4 NB = 1765.6138 1-4 EEL = 24368.9418 VDWAALS = 52578.5521 EELEC = -485161.8395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 245683.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318124.0879 EKtot = 78335.9643 EPtot = -396460.0522 BOND = 1346.6502 ANGLE = 3599.1430 DIHED = 5326.9101 1-4 NB = 1809.8917 1-4 EEL = 24390.0521 VDWAALS = 51597.5328 EELEC = -484530.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 245684.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318122.7530 EKtot = 78078.9421 EPtot = -396201.6951 BOND = 1343.6478 ANGLE = 3710.3329 DIHED = 5376.3465 1-4 NB = 1788.4929 1-4 EEL = 24299.6811 VDWAALS = 52173.0620 EELEC = -484893.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 245685.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318123.1865 EKtot = 77855.0340 EPtot = -395978.2205 BOND = 1387.2443 ANGLE = 3621.9683 DIHED = 5372.8662 1-4 NB = 1816.1551 1-4 EEL = 24423.1268 VDWAALS = 52016.1736 EELEC = -484615.7549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 245686.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318123.6197 EKtot = 78305.9136 EPtot = -396429.5332 BOND = 1403.1482 ANGLE = 3656.8933 DIHED = 5384.3726 1-4 NB = 1755.7744 1-4 EEL = 24307.7017 VDWAALS = 51978.8760 EELEC = -484916.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 245687.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318122.2952 EKtot = 78319.5582 EPtot = -396441.8534 BOND = 1415.5066 ANGLE = 3665.2505 DIHED = 5372.3633 1-4 NB = 1765.2754 1-4 EEL = 24337.7619 VDWAALS = 52795.0576 EELEC = -485793.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 245688.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318122.6876 EKtot = 78255.4948 EPtot = -396378.1824 BOND = 1371.5547 ANGLE = 3649.8033 DIHED = 5353.0951 1-4 NB = 1762.1606 1-4 EEL = 24373.7818 VDWAALS = 52113.8581 EELEC = -485002.4359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 245689.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318121.2602 EKtot = 78024.0439 EPtot = -396145.3041 BOND = 1404.1658 ANGLE = 3807.6777 DIHED = 5352.9944 1-4 NB = 1788.0939 1-4 EEL = 24279.9655 VDWAALS = 53004.9808 EELEC = -485783.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6147E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 245690.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318122.4384 EKtot = 77885.1813 EPtot = -396007.6196 BOND = 1397.5237 ANGLE = 3647.2367 DIHED = 5319.8097 1-4 NB = 1809.8423 1-4 EEL = 24400.3818 VDWAALS = 52478.7877 EELEC = -485061.2015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3569E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 245691.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318124.6044 EKtot = 78392.8203 EPtot = -396517.4247 BOND = 1406.1315 ANGLE = 3642.2762 DIHED = 5332.8315 1-4 NB = 1766.7680 1-4 EEL = 24368.2877 VDWAALS = 52473.0547 EELEC = -485506.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 245692.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318123.1158 EKtot = 78090.8383 EPtot = -396213.9541 BOND = 1422.0712 ANGLE = 3726.3933 DIHED = 5334.1105 1-4 NB = 1789.8030 1-4 EEL = 24387.7963 VDWAALS = 52316.5449 EELEC = -485190.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 245693.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318123.3320 EKtot = 77995.9427 EPtot = -396119.2747 BOND = 1391.5592 ANGLE = 3696.1774 DIHED = 5385.2285 1-4 NB = 1800.9659 1-4 EEL = 24330.5512 VDWAALS = 52267.2821 EELEC = -484991.0390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 245694.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318123.7798 EKtot = 78070.3387 EPtot = -396194.1184 BOND = 1383.2373 ANGLE = 3715.4699 DIHED = 5393.1357 1-4 NB = 1787.6758 1-4 EEL = 24373.7197 VDWAALS = 52365.9873 EELEC = -485213.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 245695.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318124.4431 EKtot = 78254.9466 EPtot = -396379.3896 BOND = 1353.6905 ANGLE = 3649.4682 DIHED = 5377.9439 1-4 NB = 1762.1360 1-4 EEL = 24367.0507 VDWAALS = 52660.5967 EELEC = -485550.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 245696.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318122.2768 EKtot = 78146.1526 EPtot = -396268.4294 BOND = 1344.3712 ANGLE = 3737.8045 DIHED = 5390.1490 1-4 NB = 1790.8686 1-4 EEL = 24400.9122 VDWAALS = 52500.0923 EELEC = -485432.6270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 245697.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318123.1023 EKtot = 78241.2312 EPtot = -396364.3335 BOND = 1429.4527 ANGLE = 3744.0346 DIHED = 5382.0966 1-4 NB = 1775.2565 1-4 EEL = 24466.1561 VDWAALS = 52562.2612 EELEC = -485723.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 245698.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318123.7505 EKtot = 78126.5828 EPtot = -396250.3333 BOND = 1414.1030 ANGLE = 3650.8308 DIHED = 5326.4826 1-4 NB = 1806.1008 1-4 EEL = 24376.3670 VDWAALS = 52109.9931 EELEC = -484934.2106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 245699.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318121.4410 EKtot = 78067.3074 EPtot = -396188.7484 BOND = 1398.8905 ANGLE = 3767.5183 DIHED = 5389.7075 1-4 NB = 1805.0966 1-4 EEL = 24407.4460 VDWAALS = 52243.6151 EELEC = -485201.0224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 245700.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318123.5676 EKtot = 78136.8073 EPtot = -396260.3749 BOND = 1358.9211 ANGLE = 3738.7419 DIHED = 5403.2416 1-4 NB = 1801.7946 1-4 EEL = 24400.4134 VDWAALS = 52885.5264 EELEC = -485849.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 245701.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318124.4451 EKtot = 78216.3904 EPtot = -396340.8355 BOND = 1413.7932 ANGLE = 3724.6657 DIHED = 5362.3847 1-4 NB = 1766.9944 1-4 EEL = 24384.4990 VDWAALS = 52307.2270 EELEC = -485300.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 245702.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318124.2082 EKtot = 78326.7710 EPtot = -396450.9791 BOND = 1402.0967 ANGLE = 3846.7905 DIHED = 5347.0352 1-4 NB = 1799.8488 1-4 EEL = 24401.5258 VDWAALS = 53008.3492 EELEC = -486256.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 245703.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318123.4269 EKtot = 78477.0833 EPtot = -396600.5102 BOND = 1401.1375 ANGLE = 3753.7765 DIHED = 5372.8607 1-4 NB = 1808.2377 1-4 EEL = 24407.0131 VDWAALS = 52959.9243 EELEC = -486303.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 245704.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318122.3366 EKtot = 78161.0900 EPtot = -396283.4266 BOND = 1490.8557 ANGLE = 3733.1989 DIHED = 5343.6078 1-4 NB = 1782.5548 1-4 EEL = 24329.2854 VDWAALS = 52733.5457 EELEC = -485696.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 245705.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318122.5240 EKtot = 78045.0761 EPtot = -396167.6002 BOND = 1464.4454 ANGLE = 3686.3364 DIHED = 5388.1238 1-4 NB = 1803.0873 1-4 EEL = 24450.8791 VDWAALS = 52676.7026 EELEC = -485637.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 245706.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318121.9185 EKtot = 78006.1470 EPtot = -396128.0656 BOND = 1458.7685 ANGLE = 3769.5950 DIHED = 5370.4354 1-4 NB = 1777.6716 1-4 EEL = 24335.4323 VDWAALS = 52665.5505 EELEC = -485505.5188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6361E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 245707.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318124.9668 EKtot = 78281.5891 EPtot = -396406.5560 BOND = 1351.9630 ANGLE = 3787.0107 DIHED = 5369.6638 1-4 NB = 1779.4755 1-4 EEL = 24450.2082 VDWAALS = 52480.3380 EELEC = -485625.2153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 245708.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318123.3606 EKtot = 78363.7219 EPtot = -396487.0825 BOND = 1393.8109 ANGLE = 3855.0140 DIHED = 5343.3164 1-4 NB = 1765.5514 1-4 EEL = 24306.4066 VDWAALS = 52621.3963 EELEC = -485772.5781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 245709.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318124.1238 EKtot = 78129.3544 EPtot = -396253.4782 BOND = 1429.6320 ANGLE = 3798.2452 DIHED = 5349.5065 1-4 NB = 1764.4837 1-4 EEL = 24374.0602 VDWAALS = 52073.6104 EELEC = -485043.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 245710.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318124.1420 EKtot = 78076.9083 EPtot = -396201.0503 BOND = 1343.9062 ANGLE = 3763.0091 DIHED = 5368.4894 1-4 NB = 1830.5093 1-4 EEL = 24455.2384 VDWAALS = 51841.2290 EELEC = -484803.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 245711.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318122.9959 EKtot = 78142.3229 EPtot = -396265.3188 BOND = 1388.5995 ANGLE = 3805.9636 DIHED = 5404.8362 1-4 NB = 1775.2496 1-4 EEL = 24395.0731 VDWAALS = 52264.2059 EELEC = -485299.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 245712.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318123.3359 EKtot = 78391.3537 EPtot = -396514.6896 BOND = 1396.9061 ANGLE = 3770.9936 DIHED = 5359.7495 1-4 NB = 1804.5144 1-4 EEL = 24391.1606 VDWAALS = 52474.1941 EELEC = -485712.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 245713.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318125.0427 EKtot = 78267.6017 EPtot = -396392.6444 BOND = 1385.7562 ANGLE = 3763.5480 DIHED = 5359.9678 1-4 NB = 1803.2201 1-4 EEL = 24389.9364 VDWAALS = 52376.7919 EELEC = -485471.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 245714.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318123.5934 EKtot = 78283.4450 EPtot = -396407.0385 BOND = 1378.8935 ANGLE = 3753.5479 DIHED = 5365.9060 1-4 NB = 1780.2849 1-4 EEL = 24449.1306 VDWAALS = 52377.8586 EELEC = -485512.6600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 245715.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318122.1738 EKtot = 78092.1488 EPtot = -396214.3227 BOND = 1447.5050 ANGLE = 3731.3972 DIHED = 5389.2667 1-4 NB = 1788.5961 1-4 EEL = 24378.5643 VDWAALS = 52519.4321 EELEC = -485469.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 245716.000 TEMP(K) = 299.79 PRESS = 0.0 Etot = -318123.5705 EKtot = 77643.3099 EPtot = -395766.8804 BOND = 1393.3335 ANGLE = 3813.9990 DIHED = 5348.1374 1-4 NB = 1800.3211 1-4 EEL = 24373.3193 VDWAALS = 51964.7899 EELEC = -484460.7806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 245717.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318123.5788 EKtot = 78169.6795 EPtot = -396293.2583 BOND = 1402.9690 ANGLE = 3799.3144 DIHED = 5416.8045 1-4 NB = 1797.7985 1-4 EEL = 24365.6744 VDWAALS = 52555.1754 EELEC = -485630.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 245718.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318122.5266 EKtot = 78203.9406 EPtot = -396326.4672 BOND = 1477.1006 ANGLE = 3705.3150 DIHED = 5395.7567 1-4 NB = 1779.2946 1-4 EEL = 24393.8107 VDWAALS = 52542.5338 EELEC = -485620.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 245719.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318122.4689 EKtot = 78172.4517 EPtot = -396294.9205 BOND = 1417.4053 ANGLE = 3803.5667 DIHED = 5382.0057 1-4 NB = 1762.3482 1-4 EEL = 24291.3615 VDWAALS = 52622.9458 EELEC = -485574.5539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 245720.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318122.6766 EKtot = 77943.4807 EPtot = -396066.1573 BOND = 1413.5259 ANGLE = 3692.5286 DIHED = 5364.7879 1-4 NB = 1786.5375 1-4 EEL = 24352.4653 VDWAALS = 52522.1031 EELEC = -485198.1057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 245721.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318123.3129 EKtot = 77944.8354 EPtot = -396068.1484 BOND = 1389.2565 ANGLE = 3692.5790 DIHED = 5389.7483 1-4 NB = 1803.7471 1-4 EEL = 24413.6048 VDWAALS = 52824.3493 EELEC = -485581.4334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 245722.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318123.2929 EKtot = 78140.4852 EPtot = -396263.7781 BOND = 1417.8038 ANGLE = 3733.0182 DIHED = 5385.2035 1-4 NB = 1763.1874 1-4 EEL = 24348.7595 VDWAALS = 52339.2457 EELEC = -485250.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 245723.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318123.3779 EKtot = 78396.6697 EPtot = -396520.0476 BOND = 1371.8334 ANGLE = 3631.0951 DIHED = 5367.7645 1-4 NB = 1779.3518 1-4 EEL = 24390.1193 VDWAALS = 52991.1092 EELEC = -486051.3210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 245724.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318122.3519 EKtot = 78166.2118 EPtot = -396288.5638 BOND = 1336.0604 ANGLE = 3756.6599 DIHED = 5373.2860 1-4 NB = 1796.4558 1-4 EEL = 24387.4957 VDWAALS = 52549.0394 EELEC = -485487.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 245725.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -318123.0181 EKtot = 78578.6708 EPtot = -396701.6889 BOND = 1342.7839 ANGLE = 3623.9465 DIHED = 5419.9224 1-4 NB = 1804.6392 1-4 EEL = 24453.0926 VDWAALS = 52615.2052 EELEC = -485961.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 245726.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318123.6726 EKtot = 78303.0822 EPtot = -396426.7548 BOND = 1378.7454 ANGLE = 3639.9929 DIHED = 5364.1116 1-4 NB = 1783.1371 1-4 EEL = 24371.1169 VDWAALS = 52683.5692 EELEC = -485647.4280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 245727.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318124.5145 EKtot = 78135.5875 EPtot = -396260.1019 BOND = 1359.9531 ANGLE = 3690.7687 DIHED = 5404.5298 1-4 NB = 1797.9639 1-4 EEL = 24363.9422 VDWAALS = 52104.1061 EELEC = -484981.3657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 245728.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318123.7869 EKtot = 78172.1705 EPtot = -396295.9574 BOND = 1391.1994 ANGLE = 3687.5978 DIHED = 5370.7034 1-4 NB = 1786.0482 1-4 EEL = 24403.8186 VDWAALS = 52388.3254 EELEC = -485323.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 245729.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318123.4035 EKtot = 78071.5176 EPtot = -396194.9211 BOND = 1358.7858 ANGLE = 3657.2222 DIHED = 5342.4145 1-4 NB = 1795.7580 1-4 EEL = 24423.8238 VDWAALS = 52157.6241 EELEC = -484930.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 245730.000 TEMP(K) = 299.93 PRESS = 0.0 Etot = -318121.8036 EKtot = 77679.8445 EPtot = -395801.6481 BOND = 1415.9772 ANGLE = 3682.6868 DIHED = 5368.9278 1-4 NB = 1769.3714 1-4 EEL = 24402.0846 VDWAALS = 52671.3506 EELEC = -485112.0464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 245731.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318123.3959 EKtot = 78254.8716 EPtot = -396378.2675 BOND = 1360.9074 ANGLE = 3617.5612 DIHED = 5386.2091 1-4 NB = 1819.7182 1-4 EEL = 24382.7342 VDWAALS = 52385.6834 EELEC = -485331.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 245732.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318123.5730 EKtot = 78116.3305 EPtot = -396239.9035 BOND = 1361.2622 ANGLE = 3634.5592 DIHED = 5344.3088 1-4 NB = 1797.7778 1-4 EEL = 24412.2464 VDWAALS = 52369.1471 EELEC = -485159.2051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 245733.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318124.6911 EKtot = 78284.6904 EPtot = -396409.3815 BOND = 1409.5518 ANGLE = 3660.0185 DIHED = 5395.2025 1-4 NB = 1764.4723 1-4 EEL = 24328.9610 VDWAALS = 52211.5756 EELEC = -485179.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 245734.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318120.6805 EKtot = 77675.1055 EPtot = -395795.7860 BOND = 1394.3979 ANGLE = 3683.4920 DIHED = 5374.7173 1-4 NB = 1779.7608 1-4 EEL = 24436.0032 VDWAALS = 52547.3493 EELEC = -485011.5064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 245735.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318123.3696 EKtot = 77883.1228 EPtot = -396006.4923 BOND = 1449.9622 ANGLE = 3686.2759 DIHED = 5387.2974 1-4 NB = 1777.4044 1-4 EEL = 24324.4126 VDWAALS = 52401.1858 EELEC = -485033.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 245736.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318123.5407 EKtot = 78196.4178 EPtot = -396319.9585 BOND = 1457.4579 ANGLE = 3674.5843 DIHED = 5369.9726 1-4 NB = 1774.3723 1-4 EEL = 24298.3335 VDWAALS = 52222.2030 EELEC = -485116.8821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 245737.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318124.5044 EKtot = 78015.1976 EPtot = -396139.7020 BOND = 1389.3968 ANGLE = 3722.2636 DIHED = 5362.7355 1-4 NB = 1795.6900 1-4 EEL = 24373.7391 VDWAALS = 52288.4849 EELEC = -485072.0118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 245738.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318120.7335 EKtot = 77880.3142 EPtot = -396001.0478 BOND = 1431.5670 ANGLE = 3779.4882 DIHED = 5387.5142 1-4 NB = 1764.5819 1-4 EEL = 24309.4591 VDWAALS = 52309.5434 EELEC = -484983.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 245739.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318122.0425 EKtot = 78207.8351 EPtot = -396329.8776 BOND = 1450.7546 ANGLE = 3701.9900 DIHED = 5357.8914 1-4 NB = 1798.1829 1-4 EEL = 24405.2906 VDWAALS = 52476.5420 EELEC = -485520.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 245740.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318122.2881 EKtot = 77936.2350 EPtot = -396058.5232 BOND = 1392.2754 ANGLE = 3753.2179 DIHED = 5402.7879 1-4 NB = 1793.4058 1-4 EEL = 24350.2057 VDWAALS = 52261.6181 EELEC = -485012.0338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 245741.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318121.0129 EKtot = 77739.0751 EPtot = -395860.0879 BOND = 1371.7500 ANGLE = 3829.7978 DIHED = 5387.5597 1-4 NB = 1781.9984 1-4 EEL = 24361.1462 VDWAALS = 52620.4570 EELEC = -485212.7970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6607E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 245742.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318122.5482 EKtot = 78234.0322 EPtot = -396356.5805 BOND = 1376.6352 ANGLE = 3660.7456 DIHED = 5395.3824 1-4 NB = 1780.0201 1-4 EEL = 24394.3620 VDWAALS = 51990.6831 EELEC = -484954.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 245743.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318122.1106 EKtot = 78137.4559 EPtot = -396259.5665 BOND = 1448.5043 ANGLE = 3699.7444 DIHED = 5346.3572 1-4 NB = 1801.2573 1-4 EEL = 24411.6335 VDWAALS = 52380.0345 EELEC = -485347.0977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 245744.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318122.7066 EKtot = 78036.8507 EPtot = -396159.5573 BOND = 1425.2874 ANGLE = 3726.3909 DIHED = 5364.7228 1-4 NB = 1766.1573 1-4 EEL = 24345.0004 VDWAALS = 51746.1421 EELEC = -484533.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 245745.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318121.6612 EKtot = 77811.6644 EPtot = -395933.3256 BOND = 1338.2563 ANGLE = 3725.0254 DIHED = 5392.6865 1-4 NB = 1805.3544 1-4 EEL = 24412.8656 VDWAALS = 52250.8550 EELEC = -484858.3686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5089E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 245746.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318120.7089 EKtot = 78037.7233 EPtot = -396158.4323 BOND = 1373.7778 ANGLE = 3722.8829 DIHED = 5369.2264 1-4 NB = 1784.9276 1-4 EEL = 24349.6214 VDWAALS = 52541.0630 EELEC = -485299.9314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7399E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 245747.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318121.7999 EKtot = 78184.5598 EPtot = -396306.3597 BOND = 1385.3277 ANGLE = 3674.0023 DIHED = 5363.1700 1-4 NB = 1811.7578 1-4 EEL = 24442.7299 VDWAALS = 52422.9763 EELEC = -485406.3237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 245748.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318122.2545 EKtot = 78227.5087 EPtot = -396349.7632 BOND = 1336.6197 ANGLE = 3694.7043 DIHED = 5384.1007 1-4 NB = 1784.3305 1-4 EEL = 24422.9182 VDWAALS = 52808.2411 EELEC = -485780.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 245749.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318121.8687 EKtot = 77943.8947 EPtot = -396065.7635 BOND = 1373.3261 ANGLE = 3754.4927 DIHED = 5362.2959 1-4 NB = 1744.0701 1-4 EEL = 24385.5924 VDWAALS = 52927.8380 EELEC = -485613.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 245750.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318122.7785 EKtot = 78230.3498 EPtot = -396353.1283 BOND = 1411.3072 ANGLE = 3695.2282 DIHED = 5381.3875 1-4 NB = 1789.2160 1-4 EEL = 24414.6315 VDWAALS = 52417.1105 EELEC = -485462.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6916E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 245751.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318123.4086 EKtot = 78059.8041 EPtot = -396183.2127 BOND = 1398.3323 ANGLE = 3664.8217 DIHED = 5404.5939 1-4 NB = 1794.6877 1-4 EEL = 24416.9743 VDWAALS = 52031.9993 EELEC = -484894.6220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 245752.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318121.2582 EKtot = 78048.1669 EPtot = -396169.4252 BOND = 1395.2073 ANGLE = 3786.1951 DIHED = 5408.9064 1-4 NB = 1787.7512 1-4 EEL = 24340.4685 VDWAALS = 52422.6167 EELEC = -485310.5704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 245753.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318121.5377 EKtot = 78069.7335 EPtot = -396191.2711 BOND = 1424.2861 ANGLE = 3725.7670 DIHED = 5362.3105 1-4 NB = 1783.4500 1-4 EEL = 24349.3606 VDWAALS = 52254.5511 EELEC = -485090.9964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 245754.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318123.8152 EKtot = 78159.8136 EPtot = -396283.6288 BOND = 1389.5276 ANGLE = 3650.5453 DIHED = 5355.9816 1-4 NB = 1783.3661 1-4 EEL = 24391.6096 VDWAALS = 52371.5426 EELEC = -485226.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 245755.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318123.3582 EKtot = 78013.1765 EPtot = -396136.5347 BOND = 1378.9394 ANGLE = 3677.2118 DIHED = 5386.1956 1-4 NB = 1816.4447 1-4 EEL = 24503.6042 VDWAALS = 52314.0110 EELEC = -485212.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 245756.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318123.6981 EKtot = 78241.3853 EPtot = -396365.0834 BOND = 1463.4989 ANGLE = 3699.8064 DIHED = 5367.5527 1-4 NB = 1723.0377 1-4 EEL = 24316.4962 VDWAALS = 52356.4142 EELEC = -485291.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 245757.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318124.0385 EKtot = 78294.3398 EPtot = -396418.3782 BOND = 1367.3687 ANGLE = 3678.8501 DIHED = 5375.5845 1-4 NB = 1803.5062 1-4 EEL = 24419.0767 VDWAALS = 51835.3551 EELEC = -484898.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 245758.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318121.4015 EKtot = 78054.5362 EPtot = -396175.9377 BOND = 1436.9407 ANGLE = 3613.1730 DIHED = 5377.4332 1-4 NB = 1790.8498 1-4 EEL = 24411.0775 VDWAALS = 52343.7040 EELEC = -485149.1158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 245759.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318121.3524 EKtot = 77891.8390 EPtot = -396013.1914 BOND = 1388.3050 ANGLE = 3682.3645 DIHED = 5343.3374 1-4 NB = 1789.1170 1-4 EEL = 24410.4008 VDWAALS = 52211.7577 EELEC = -484838.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 245760.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318121.1876 EKtot = 78227.1825 EPtot = -396348.3700 BOND = 1412.2026 ANGLE = 3705.0622 DIHED = 5378.5751 1-4 NB = 1753.5327 1-4 EEL = 24391.3288 VDWAALS = 52547.8129 EELEC = -485536.8843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 245761.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318122.4563 EKtot = 78386.8362 EPtot = -396509.2924 BOND = 1403.9114 ANGLE = 3722.8251 DIHED = 5369.8758 1-4 NB = 1775.3469 1-4 EEL = 24436.5500 VDWAALS = 51983.6427 EELEC = -485201.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 245762.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318122.0076 EKtot = 78285.1155 EPtot = -396407.1232 BOND = 1388.2203 ANGLE = 3680.3316 DIHED = 5346.2460 1-4 NB = 1805.8808 1-4 EEL = 24423.5187 VDWAALS = 51985.0276 EELEC = -485036.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 245763.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318123.1451 EKtot = 78111.3073 EPtot = -396234.4524 BOND = 1412.0113 ANGLE = 3629.1264 DIHED = 5367.0979 1-4 NB = 1773.6746 1-4 EEL = 24392.4744 VDWAALS = 52069.4958 EELEC = -484878.3329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 245764.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318120.6904 EKtot = 77945.8750 EPtot = -396066.5654 BOND = 1390.1842 ANGLE = 3743.6577 DIHED = 5353.7630 1-4 NB = 1774.3516 1-4 EEL = 24343.8385 VDWAALS = 52359.4955 EELEC = -485031.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 245765.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318122.4826 EKtot = 78135.4561 EPtot = -396257.9387 BOND = 1374.0304 ANGLE = 3712.8136 DIHED = 5347.5418 1-4 NB = 1778.9467 1-4 EEL = 24329.7410 VDWAALS = 51990.8734 EELEC = -484791.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6098E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 245766.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318123.4719 EKtot = 78186.5348 EPtot = -396310.0067 BOND = 1326.5107 ANGLE = 3737.0047 DIHED = 5373.7231 1-4 NB = 1800.9035 1-4 EEL = 24430.4020 VDWAALS = 52623.5357 EELEC = -485602.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 245767.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318123.2638 EKtot = 78007.8844 EPtot = -396131.1482 BOND = 1346.5676 ANGLE = 3702.8378 DIHED = 5366.8714 1-4 NB = 1828.1809 1-4 EEL = 24471.8921 VDWAALS = 52154.8892 EELEC = -485002.3871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 245768.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318123.6499 EKtot = 78180.6171 EPtot = -396304.2670 BOND = 1369.5490 ANGLE = 3720.2807 DIHED = 5366.3766 1-4 NB = 1790.1570 1-4 EEL = 24447.7971 VDWAALS = 51908.9524 EELEC = -484907.3797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9804E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 245769.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318124.2962 EKtot = 78395.8759 EPtot = -396520.1720 BOND = 1421.1811 ANGLE = 3715.0880 DIHED = 5378.0787 1-4 NB = 1787.8330 1-4 EEL = 24375.0004 VDWAALS = 52644.9547 EELEC = -485842.3079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 245770.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318122.7814 EKtot = 78019.5097 EPtot = -396142.2912 BOND = 1400.5408 ANGLE = 3723.9612 DIHED = 5381.8549 1-4 NB = 1814.8452 1-4 EEL = 24303.8541 VDWAALS = 52506.3301 EELEC = -485273.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 245771.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318123.2368 EKtot = 78047.7905 EPtot = -396171.0274 BOND = 1406.2908 ANGLE = 3692.3224 DIHED = 5349.8388 1-4 NB = 1764.1333 1-4 EEL = 24348.6043 VDWAALS = 52770.0834 EELEC = -485502.3003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 245772.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318123.9398 EKtot = 78386.0171 EPtot = -396509.9569 BOND = 1351.1531 ANGLE = 3667.4101 DIHED = 5365.5918 1-4 NB = 1768.6325 1-4 EEL = 24360.2433 VDWAALS = 52712.8484 EELEC = -485735.8361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 245773.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318124.7166 EKtot = 78354.8814 EPtot = -396479.5980 BOND = 1383.7796 ANGLE = 3641.2778 DIHED = 5362.9168 1-4 NB = 1799.7187 1-4 EEL = 24327.2030 VDWAALS = 52427.2629 EELEC = -485421.7568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 245774.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318123.6515 EKtot = 78008.8293 EPtot = -396132.4809 BOND = 1388.2516 ANGLE = 3700.2431 DIHED = 5422.2654 1-4 NB = 1814.8044 1-4 EEL = 24348.0754 VDWAALS = 52288.2186 EELEC = -485094.3395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 245775.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318121.9032 EKtot = 77912.4267 EPtot = -396034.3298 BOND = 1405.3155 ANGLE = 3673.4106 DIHED = 5349.6956 1-4 NB = 1813.5616 1-4 EEL = 24357.2572 VDWAALS = 52579.7831 EELEC = -485213.3536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 245776.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318123.1774 EKtot = 78254.6556 EPtot = -396377.8329 BOND = 1385.6709 ANGLE = 3731.6291 DIHED = 5344.2313 1-4 NB = 1765.4726 1-4 EEL = 24329.7991 VDWAALS = 52724.3435 EELEC = -485658.9794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 245777.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318122.0167 EKtot = 78208.5002 EPtot = -396330.5169 BOND = 1423.2230 ANGLE = 3586.9059 DIHED = 5343.9311 1-4 NB = 1806.3735 1-4 EEL = 24360.0182 VDWAALS = 52594.6026 EELEC = -485445.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 245778.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318124.1999 EKtot = 78123.6237 EPtot = -396247.8236 BOND = 1375.7441 ANGLE = 3676.4072 DIHED = 5353.7091 1-4 NB = 1817.0109 1-4 EEL = 24388.8580 VDWAALS = 51861.6883 EELEC = -484721.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 245779.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318123.0950 EKtot = 78166.3025 EPtot = -396289.3975 BOND = 1400.1184 ANGLE = 3779.4319 DIHED = 5358.7605 1-4 NB = 1775.0163 1-4 EEL = 24398.8399 VDWAALS = 52905.9122 EELEC = -485907.4766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 245780.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318122.8477 EKtot = 77752.7100 EPtot = -395875.5577 BOND = 1400.6934 ANGLE = 3748.3737 DIHED = 5424.9913 1-4 NB = 1765.7437 1-4 EEL = 24322.7363 VDWAALS = 52195.8668 EELEC = -484733.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 245781.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318120.4065 EKtot = 77746.4351 EPtot = -395866.8416 BOND = 1410.8471 ANGLE = 3851.9926 DIHED = 5373.1997 1-4 NB = 1747.0138 1-4 EEL = 24372.9091 VDWAALS = 51928.2656 EELEC = -484551.0694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 245782.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318123.3455 EKtot = 78065.3378 EPtot = -396188.6833 BOND = 1429.6622 ANGLE = 3708.1638 DIHED = 5365.8564 1-4 NB = 1760.9692 1-4 EEL = 24296.0471 VDWAALS = 52659.6799 EELEC = -485409.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 245783.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318122.8119 EKtot = 78290.0968 EPtot = -396412.9087 BOND = 1394.8289 ANGLE = 3745.2268 DIHED = 5377.7629 1-4 NB = 1769.9727 1-4 EEL = 24303.0896 VDWAALS = 52722.3384 EELEC = -485726.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 245784.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318122.8539 EKtot = 78237.8475 EPtot = -396360.7014 BOND = 1402.7093 ANGLE = 3697.3930 DIHED = 5386.1345 1-4 NB = 1793.9840 1-4 EEL = 24417.8188 VDWAALS = 52447.5238 EELEC = -485506.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 245785.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318122.9152 EKtot = 78287.4674 EPtot = -396410.3826 BOND = 1372.6535 ANGLE = 3737.4857 DIHED = 5394.4664 1-4 NB = 1786.0264 1-4 EEL = 24370.7262 VDWAALS = 52549.4541 EELEC = -485621.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 245786.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318122.6337 EKtot = 78221.0694 EPtot = -396343.7032 BOND = 1385.1765 ANGLE = 3799.9565 DIHED = 5380.4984 1-4 NB = 1768.0799 1-4 EEL = 24301.4381 VDWAALS = 51633.0312 EELEC = -484611.8839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 245787.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318123.9812 EKtot = 77863.4706 EPtot = -395987.4518 BOND = 1338.4495 ANGLE = 3687.8871 DIHED = 5413.8701 1-4 NB = 1774.4406 1-4 EEL = 24396.5561 VDWAALS = 51920.5918 EELEC = -484519.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 245788.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318122.3028 EKtot = 77960.3486 EPtot = -396082.6514 BOND = 1410.8022 ANGLE = 3720.3518 DIHED = 5366.1112 1-4 NB = 1762.1953 1-4 EEL = 24360.9454 VDWAALS = 52543.0163 EELEC = -485246.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 245789.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318122.0618 EKtot = 78068.9010 EPtot = -396190.9628 BOND = 1406.8184 ANGLE = 3638.4920 DIHED = 5359.9767 1-4 NB = 1814.7368 1-4 EEL = 24359.5030 VDWAALS = 52739.7555 EELEC = -485510.2452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 245790.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318122.8828 EKtot = 78045.0483 EPtot = -396167.9311 BOND = 1421.2192 ANGLE = 3786.1123 DIHED = 5365.7952 1-4 NB = 1816.0268 1-4 EEL = 24402.6552 VDWAALS = 51973.8847 EELEC = -484933.6245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 245791.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318124.4089 EKtot = 78196.2794 EPtot = -396320.6882 BOND = 1395.7679 ANGLE = 3661.6856 DIHED = 5382.3900 1-4 NB = 1767.8925 1-4 EEL = 24338.2854 VDWAALS = 52666.9825 EELEC = -485533.6920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7763E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 245792.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318123.5062 EKtot = 78454.1245 EPtot = -396577.6308 BOND = 1361.6540 ANGLE = 3732.1260 DIHED = 5366.3422 1-4 NB = 1779.8784 1-4 EEL = 24454.2789 VDWAALS = 52681.5575 EELEC = -485953.4677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 245793.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318122.9472 EKtot = 78276.9776 EPtot = -396399.9248 BOND = 1389.8381 ANGLE = 3821.1093 DIHED = 5385.4405 1-4 NB = 1779.8247 1-4 EEL = 24322.3440 VDWAALS = 52333.5176 EELEC = -485431.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 245794.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318121.8451 EKtot = 78037.8885 EPtot = -396159.7336 BOND = 1356.0314 ANGLE = 3751.3574 DIHED = 5368.7056 1-4 NB = 1771.2463 1-4 EEL = 24364.7283 VDWAALS = 52847.7521 EELEC = -485619.5547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 245795.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318122.6359 EKtot = 78403.1494 EPtot = -396525.7853 BOND = 1430.8044 ANGLE = 3729.3185 DIHED = 5357.7849 1-4 NB = 1783.6140 1-4 EEL = 24365.3383 VDWAALS = 53171.1968 EELEC = -486363.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7447E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 245796.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318122.3393 EKtot = 77983.2248 EPtot = -396105.5642 BOND = 1404.1159 ANGLE = 3695.5095 DIHED = 5381.0680 1-4 NB = 1788.5080 1-4 EEL = 24367.6183 VDWAALS = 52466.9561 EELEC = -485209.3399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 245797.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318122.2285 EKtot = 77953.7461 EPtot = -396075.9746 BOND = 1376.7294 ANGLE = 3631.8036 DIHED = 5364.0124 1-4 NB = 1797.1515 1-4 EEL = 24406.2527 VDWAALS = 52038.7208 EELEC = -484690.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5480E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 245798.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318122.8341 EKtot = 78047.1063 EPtot = -396169.9404 BOND = 1387.3651 ANGLE = 3688.1750 DIHED = 5325.2505 1-4 NB = 1770.1300 1-4 EEL = 24378.9346 VDWAALS = 51762.2199 EELEC = -484482.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 245799.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318121.1155 EKtot = 77917.1077 EPtot = -396038.2232 BOND = 1440.7682 ANGLE = 3714.5636 DIHED = 5334.5332 1-4 NB = 1783.5879 1-4 EEL = 24389.2862 VDWAALS = 52195.6902 EELEC = -484896.6525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2867E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 245800.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318121.7563 EKtot = 78287.1120 EPtot = -396408.8683 BOND = 1379.7716 ANGLE = 3717.4814 DIHED = 5357.2611 1-4 NB = 1803.0355 1-4 EEL = 24372.4574 VDWAALS = 52801.6268 EELEC = -485840.5019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 245800.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318123.1109 EKtot = 78127.6647 EPtot = -396250.7756 BOND = 1393.4976 ANGLE = 3708.6179 DIHED = 5368.2140 1-4 NB = 1788.2991 1-4 EEL = 24368.1733 VDWAALS = 52453.0641 EELEC = -485330.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8038E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 245800.000 TEMP(K) = 0.68 PRESS = 0.0 Etot = 1.0045 EKtot = 175.4161 EPtot = 175.8050 BOND = 29.9260 ANGLE = 47.3660 DIHED = 24.2667 1-4 NB = 17.9947 1-4 EEL = 42.8327 VDWAALS = 304.2142 EELEC = 379.0965 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1249 Ewald error estimate: 0.4644E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9589.95 31.82 | Nonbond 19846.44 65.84 | Bond 3.54 0.01 | Angle 28.03 0.09 | Dihedral 111.35 0.37 | Shake 148.89 0.49 | RunMD 412.12 1.37 | Other 1.24 0.00 | ------------------------------ | Total 30141.56 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 882.11 2.93 | Build List 919.99 3.05 | --------------------------------- | Total 1802.10 5.98 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11368.28 37.72 | Exclude Masked 232.85 0.77 | Other 1216.50 4.04 | --------------------------------- | Total 12817.64 42.52 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 361.53 1.20 | Grid Charges 290.36 0.96 | Scalar Sum 1310.50 4.35 | Gradient Sum 470.19 1.56 | FFT 2736.92 9.08 | --------------------------------- | Total 5169.51 17.15 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 45.51 0.15 | Image Reassign 11.11 0.04 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.69 0.19 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 31646.06 seconds | Master Total CPU time: 31647.06 seconds 8.79 hours | Master Setup wall time: 2 seconds | Master NonSetup wall time: 31740 seconds | Master Total wall time: 31742 seconds 8.82 hours