------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 10/14/2008 at 12:25:12 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod163.out | INPCRD: 123_1SVT_chainA_apo_prod162.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod163.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod163.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 =160800.000 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 3924115 | Nonbonded Pairs Initial Allocation: 628862 | Running AMBER/MPI version on 160 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) = 160801.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318195.9717 EKtot = 77974.9347 EPtot = -396170.9063 BOND = 1332.3574 ANGLE = 3679.3632 DIHED = 5394.7536 1-4 NB = 1815.9163 1-4 EEL = 24477.9059 VDWAALS = 52119.1933 EELEC = -484990.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 160802.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318195.7734 EKtot = 78318.6870 EPtot = -396514.4605 BOND = 1388.9965 ANGLE = 3710.2650 DIHED = 5381.4261 1-4 NB = 1793.0918 1-4 EEL = 24429.1783 VDWAALS = 52873.2091 EELEC = -486090.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 160803.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318194.5355 EKtot = 78183.0158 EPtot = -396377.5513 BOND = 1414.0608 ANGLE = 3647.1335 DIHED = 5404.4519 1-4 NB = 1787.5556 1-4 EEL = 24430.0257 VDWAALS = 52128.7289 EELEC = -485189.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 160804.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318195.4085 EKtot = 78073.8607 EPtot = -396269.2691 BOND = 1372.5634 ANGLE = 3678.4532 DIHED = 5396.5056 1-4 NB = 1779.4092 1-4 EEL = 24434.0084 VDWAALS = 52204.9640 EELEC = -485135.1730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 160805.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318196.6494 EKtot = 78235.0258 EPtot = -396431.6751 BOND = 1348.5792 ANGLE = 3711.8194 DIHED = 5397.4582 1-4 NB = 1807.1903 1-4 EEL = 24440.5213 VDWAALS = 52657.7350 EELEC = -485794.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6234E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 160806.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318195.0056 EKtot = 77844.3079 EPtot = -396039.3134 BOND = 1394.9351 ANGLE = 3662.4205 DIHED = 5412.2176 1-4 NB = 1799.1665 1-4 EEL = 24392.1314 VDWAALS = 52048.9519 EELEC = -484749.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 160807.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318194.8901 EKtot = 77954.3691 EPtot = -396149.2592 BOND = 1408.1039 ANGLE = 3747.8471 DIHED = 5386.6504 1-4 NB = 1781.0422 1-4 EEL = 24348.0507 VDWAALS = 52684.3281 EELEC = -485505.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 160808.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318194.9774 EKtot = 78172.8737 EPtot = -396367.8511 BOND = 1398.2134 ANGLE = 3712.9386 DIHED = 5430.0513 1-4 NB = 1813.8672 1-4 EEL = 24444.1177 VDWAALS = 52303.7698 EELEC = -485470.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 160809.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318197.0077 EKtot = 77989.0587 EPtot = -396186.0665 BOND = 1364.8336 ANGLE = 3612.1448 DIHED = 5394.9909 1-4 NB = 1796.0205 1-4 EEL = 24458.3414 VDWAALS = 52573.5001 EELEC = -485385.8977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 160810.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318193.9487 EKtot = 78015.0769 EPtot = -396209.0256 BOND = 1407.8132 ANGLE = 3697.1814 DIHED = 5412.5479 1-4 NB = 1798.1236 1-4 EEL = 24417.3331 VDWAALS = 52213.3133 EELEC = -485155.3381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 160811.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318194.9123 EKtot = 78091.9746 EPtot = -396286.8868 BOND = 1396.6579 ANGLE = 3698.9440 DIHED = 5375.8767 1-4 NB = 1783.7721 1-4 EEL = 24418.6649 VDWAALS = 52505.5571 EELEC = -485466.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 160812.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318194.2944 EKtot = 77878.8535 EPtot = -396073.1479 BOND = 1426.9490 ANGLE = 3627.3412 DIHED = 5406.4062 1-4 NB = 1790.1598 1-4 EEL = 24406.1699 VDWAALS = 52837.9973 EELEC = -485568.1712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 160813.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318194.8901 EKtot = 78019.4319 EPtot = -396214.3220 BOND = 1386.7563 ANGLE = 3651.6136 DIHED = 5429.7661 1-4 NB = 1782.5787 1-4 EEL = 24400.7816 VDWAALS = 52654.1505 EELEC = -485519.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 160814.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318196.0050 EKtot = 78294.6147 EPtot = -396490.6198 BOND = 1363.3649 ANGLE = 3737.3504 DIHED = 5397.5810 1-4 NB = 1812.3304 1-4 EEL = 24421.6304 VDWAALS = 52624.1966 EELEC = -485847.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 160815.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318196.6015 EKtot = 78051.1592 EPtot = -396247.7606 BOND = 1385.6718 ANGLE = 3713.7013 DIHED = 5342.5571 1-4 NB = 1790.4031 1-4 EEL = 24433.9007 VDWAALS = 52600.4917 EELEC = -485514.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 160816.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318194.6529 EKtot = 78055.9361 EPtot = -396250.5890 BOND = 1384.3594 ANGLE = 3716.5698 DIHED = 5366.5779 1-4 NB = 1796.2356 1-4 EEL = 24377.2422 VDWAALS = 52014.3622 EELEC = -484905.9361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 160817.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318196.2721 EKtot = 78261.7044 EPtot = -396457.9764 BOND = 1401.8982 ANGLE = 3718.3321 DIHED = 5345.3423 1-4 NB = 1766.2315 1-4 EEL = 24297.3804 VDWAALS = 52562.1261 EELEC = -485549.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 160818.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318195.4921 EKtot = 78035.3227 EPtot = -396230.8149 BOND = 1401.8751 ANGLE = 3666.3025 DIHED = 5391.9548 1-4 NB = 1775.2292 1-4 EEL = 24437.8924 VDWAALS = 52221.9204 EELEC = -485125.9892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 160819.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318195.9702 EKtot = 78088.0932 EPtot = -396284.0634 BOND = 1373.3391 ANGLE = 3686.4759 DIHED = 5388.3142 1-4 NB = 1806.5947 1-4 EEL = 24391.9771 VDWAALS = 52486.8657 EELEC = -485417.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5232E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 160820.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318194.2316 EKtot = 78185.7757 EPtot = -396380.0073 BOND = 1422.6111 ANGLE = 3696.7830 DIHED = 5394.1403 1-4 NB = 1780.7145 1-4 EEL = 24379.7192 VDWAALS = 52716.9806 EELEC = -485770.9559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 160821.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318195.5119 EKtot = 78304.3758 EPtot = -396499.8877 BOND = 1412.7175 ANGLE = 3671.9784 DIHED = 5401.2969 1-4 NB = 1769.0918 1-4 EEL = 24389.4620 VDWAALS = 52884.8453 EELEC = -486029.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9474E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 160822.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318195.2203 EKtot = 78157.4306 EPtot = -396352.6508 BOND = 1432.5059 ANGLE = 3683.2120 DIHED = 5420.9481 1-4 NB = 1796.7368 1-4 EEL = 24417.5367 VDWAALS = 52501.1471 EELEC = -485604.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3378E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 160823.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318195.0333 EKtot = 78168.2097 EPtot = -396363.2430 BOND = 1398.4871 ANGLE = 3649.3653 DIHED = 5387.4681 1-4 NB = 1773.2267 1-4 EEL = 24401.2753 VDWAALS = 53024.4958 EELEC = -485997.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 160824.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318195.8477 EKtot = 77896.7347 EPtot = -396092.5824 BOND = 1400.5065 ANGLE = 3675.7203 DIHED = 5399.9033 1-4 NB = 1802.0480 1-4 EEL = 24466.1573 VDWAALS = 52125.3556 EELEC = -484962.2734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 160825.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318195.4705 EKtot = 78091.0823 EPtot = -396286.5528 BOND = 1399.0024 ANGLE = 3709.4331 DIHED = 5402.6123 1-4 NB = 1836.4846 1-4 EEL = 24502.4686 VDWAALS = 52459.7985 EELEC = -485596.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 160826.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318194.6890 EKtot = 77929.5984 EPtot = -396124.2875 BOND = 1394.9702 ANGLE = 3764.4817 DIHED = 5441.0997 1-4 NB = 1759.0616 1-4 EEL = 24373.3417 VDWAALS = 52302.3963 EELEC = -485159.6387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 160827.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318196.6019 EKtot = 78379.7950 EPtot = -396576.3969 BOND = 1421.9719 ANGLE = 3695.4516 DIHED = 5389.2459 1-4 NB = 1793.9971 1-4 EEL = 24359.3370 VDWAALS = 52848.9956 EELEC = -486085.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 160828.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318197.7470 EKtot = 78294.1712 EPtot = -396491.9182 BOND = 1430.1664 ANGLE = 3675.3791 DIHED = 5452.9070 1-4 NB = 1778.6786 1-4 EEL = 24437.0451 VDWAALS = 52523.4034 EELEC = -485789.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 160829.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318194.9204 EKtot = 78120.9368 EPtot = -396315.8571 BOND = 1361.9272 ANGLE = 3733.0524 DIHED = 5391.8383 1-4 NB = 1781.2528 1-4 EEL = 24435.4302 VDWAALS = 52382.6792 EELEC = -485402.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 160830.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318196.8413 EKtot = 78553.9817 EPtot = -396750.8230 BOND = 1411.5163 ANGLE = 3666.2254 DIHED = 5373.7083 1-4 NB = 1773.4788 1-4 EEL = 24414.7520 VDWAALS = 52265.7603 EELEC = -485656.2641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 160831.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318197.2057 EKtot = 78386.9308 EPtot = -396584.1364 BOND = 1398.6304 ANGLE = 3670.6946 DIHED = 5353.8627 1-4 NB = 1815.0662 1-4 EEL = 24435.7252 VDWAALS = 52585.9031 EELEC = -485844.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 160832.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318195.6977 EKtot = 77984.1593 EPtot = -396179.8570 BOND = 1410.5669 ANGLE = 3721.2069 DIHED = 5435.3921 1-4 NB = 1811.7163 1-4 EEL = 24383.4698 VDWAALS = 52152.4316 EELEC = -485094.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 160833.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318195.2603 EKtot = 78271.6380 EPtot = -396466.8983 BOND = 1379.2950 ANGLE = 3713.4603 DIHED = 5370.3015 1-4 NB = 1798.2378 1-4 EEL = 24366.1074 VDWAALS = 52477.7250 EELEC = -485572.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9434E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 160834.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318196.1107 EKtot = 77897.8647 EPtot = -396093.9754 BOND = 1422.6268 ANGLE = 3689.4829 DIHED = 5422.7578 1-4 NB = 1809.1768 1-4 EEL = 24417.6605 VDWAALS = 51924.8374 EELEC = -484780.5175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 160835.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318194.8823 EKtot = 77980.5850 EPtot = -396175.4672 BOND = 1398.5907 ANGLE = 3752.6319 DIHED = 5364.3295 1-4 NB = 1791.8739 1-4 EEL = 24368.0705 VDWAALS = 52681.3821 EELEC = -485532.3458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 160836.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318195.3700 EKtot = 77966.2800 EPtot = -396161.6500 BOND = 1439.8758 ANGLE = 3644.2152 DIHED = 5419.2338 1-4 NB = 1775.3419 1-4 EEL = 24364.0253 VDWAALS = 52565.7202 EELEC = -485370.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 160837.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318197.2604 EKtot = 77958.2030 EPtot = -396155.4634 BOND = 1395.2655 ANGLE = 3650.4828 DIHED = 5361.8388 1-4 NB = 1805.9966 1-4 EEL = 24459.8328 VDWAALS = 52717.5876 EELEC = -485546.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 160838.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318197.8609 EKtot = 77899.3528 EPtot = -396097.2138 BOND = 1386.4171 ANGLE = 3639.8688 DIHED = 5393.1894 1-4 NB = 1781.4136 1-4 EEL = 24386.9532 VDWAALS = 52766.7780 EELEC = -485451.8338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 160839.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318196.1650 EKtot = 77986.5562 EPtot = -396182.7212 BOND = 1399.2367 ANGLE = 3701.1061 DIHED = 5411.3763 1-4 NB = 1773.4030 1-4 EEL = 24359.7278 VDWAALS = 52287.4775 EELEC = -485115.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 160840.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318194.9862 EKtot = 78068.3830 EPtot = -396263.3692 BOND = 1387.2751 ANGLE = 3685.2913 DIHED = 5446.5234 1-4 NB = 1813.7372 1-4 EEL = 24437.0013 VDWAALS = 52447.5170 EELEC = -485480.7146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 160841.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318195.8467 EKtot = 78110.8983 EPtot = -396306.7450 BOND = 1338.5061 ANGLE = 3641.0239 DIHED = 5406.9868 1-4 NB = 1789.8255 1-4 EEL = 24459.6244 VDWAALS = 52563.0234 EELEC = -485505.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 160842.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318197.4668 EKtot = 78393.0328 EPtot = -396590.4996 BOND = 1352.5729 ANGLE = 3651.2398 DIHED = 5411.9200 1-4 NB = 1785.6333 1-4 EEL = 24355.5829 VDWAALS = 52323.9212 EELEC = -485471.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 160843.000 TEMP(K) = 299.92 PRESS = 0.0 Etot = -318195.1156 EKtot = 77677.8205 EPtot = -395872.9361 BOND = 1366.1796 ANGLE = 3738.4794 DIHED = 5430.5085 1-4 NB = 1805.1412 1-4 EEL = 24387.9570 VDWAALS = 52559.8356 EELEC = -485161.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 160844.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318196.0067 EKtot = 78099.1035 EPtot = -396295.1102 BOND = 1382.1713 ANGLE = 3691.9550 DIHED = 5390.1901 1-4 NB = 1819.4811 1-4 EEL = 24453.6385 VDWAALS = 52336.7424 EELEC = -485369.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 160845.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318193.9494 EKtot = 77773.4631 EPtot = -395967.4125 BOND = 1431.9730 ANGLE = 3729.7753 DIHED = 5373.7765 1-4 NB = 1800.5809 1-4 EEL = 24405.4909 VDWAALS = 52247.1215 EELEC = -484956.1305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 160846.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318196.8573 EKtot = 78192.2046 EPtot = -396389.0619 BOND = 1401.3083 ANGLE = 3697.6763 DIHED = 5408.2412 1-4 NB = 1770.7527 1-4 EEL = 24422.6953 VDWAALS = 52485.7093 EELEC = -485575.4450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 160847.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318197.0994 EKtot = 78235.7371 EPtot = -396432.8365 BOND = 1410.3659 ANGLE = 3683.7614 DIHED = 5433.6435 1-4 NB = 1777.5533 1-4 EEL = 24416.7789 VDWAALS = 51882.3352 EELEC = -485037.2748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 160848.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318194.6539 EKtot = 77873.4061 EPtot = -396068.0600 BOND = 1402.6666 ANGLE = 3677.8360 DIHED = 5407.5217 1-4 NB = 1783.6902 1-4 EEL = 24440.1842 VDWAALS = 52118.0696 EELEC = -484898.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 160849.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318196.1060 EKtot = 77920.8560 EPtot = -396116.9621 BOND = 1412.0931 ANGLE = 3660.5074 DIHED = 5336.8893 1-4 NB = 1775.7707 1-4 EEL = 24414.0447 VDWAALS = 52418.3911 EELEC = -485134.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 160850.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318194.8367 EKtot = 78046.6479 EPtot = -396241.4845 BOND = 1426.4993 ANGLE = 3727.5015 DIHED = 5381.5460 1-4 NB = 1755.4701 1-4 EEL = 24426.3737 VDWAALS = 52457.2275 EELEC = -485416.1026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3010E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 160851.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318195.1157 EKtot = 78271.8174 EPtot = -396466.9331 BOND = 1393.5302 ANGLE = 3730.4867 DIHED = 5358.4547 1-4 NB = 1805.5164 1-4 EEL = 24523.3535 VDWAALS = 52293.7211 EELEC = -485571.9957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 160852.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318194.7288 EKtot = 77974.3793 EPtot = -396169.1080 BOND = 1333.3642 ANGLE = 3764.2673 DIHED = 5380.2202 1-4 NB = 1793.1857 1-4 EEL = 24476.9639 VDWAALS = 52142.8780 EELEC = -485059.9874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 160853.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318194.8735 EKtot = 78163.8494 EPtot = -396358.7229 BOND = 1412.6690 ANGLE = 3687.4475 DIHED = 5373.4591 1-4 NB = 1772.4551 1-4 EEL = 24398.7446 VDWAALS = 52553.9543 EELEC = -485557.4525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 160854.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318197.5298 EKtot = 78170.2833 EPtot = -396367.8131 BOND = 1426.8455 ANGLE = 3640.2986 DIHED = 5416.7447 1-4 NB = 1798.8101 1-4 EEL = 24418.9815 VDWAALS = 52814.7811 EELEC = -485884.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 160855.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318195.5697 EKtot = 78085.1593 EPtot = -396280.7290 BOND = 1422.5436 ANGLE = 3688.5414 DIHED = 5420.8102 1-4 NB = 1780.1655 1-4 EEL = 24364.1875 VDWAALS = 52610.6022 EELEC = -485567.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 160856.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318195.6302 EKtot = 78017.3645 EPtot = -396212.9947 BOND = 1308.4105 ANGLE = 3698.7196 DIHED = 5436.8525 1-4 NB = 1809.6307 1-4 EEL = 24393.0757 VDWAALS = 52462.4456 EELEC = -485322.1294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 160857.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318195.5466 EKtot = 78224.8940 EPtot = -396420.4407 BOND = 1377.2124 ANGLE = 3622.3217 DIHED = 5441.4106 1-4 NB = 1800.7417 1-4 EEL = 24428.1811 VDWAALS = 52850.0152 EELEC = -485940.3234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 160858.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318195.0998 EKtot = 77993.6374 EPtot = -396188.7372 BOND = 1363.5984 ANGLE = 3605.6522 DIHED = 5408.0223 1-4 NB = 1775.5426 1-4 EEL = 24363.0570 VDWAALS = 52299.2439 EELEC = -485003.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 160859.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318193.9880 EKtot = 78158.2904 EPtot = -396352.2784 BOND = 1384.9778 ANGLE = 3634.2398 DIHED = 5449.2981 1-4 NB = 1811.6214 1-4 EEL = 24452.8315 VDWAALS = 52421.1645 EELEC = -485506.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 160860.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318194.2944 EKtot = 77911.9954 EPtot = -396106.2898 BOND = 1351.4588 ANGLE = 3684.6160 DIHED = 5398.1586 1-4 NB = 1797.4882 1-4 EEL = 24434.0750 VDWAALS = 53086.8439 EELEC = -485858.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 160861.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318194.8382 EKtot = 77978.7257 EPtot = -396173.5639 BOND = 1364.8976 ANGLE = 3670.9148 DIHED = 5387.1205 1-4 NB = 1810.6934 1-4 EEL = 24418.6721 VDWAALS = 52472.3558 EELEC = -485298.2182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 160862.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318195.0670 EKtot = 78302.2103 EPtot = -396497.2773 BOND = 1402.8469 ANGLE = 3623.3031 DIHED = 5387.3200 1-4 NB = 1776.3058 1-4 EEL = 24370.9647 VDWAALS = 52881.1570 EELEC = -485939.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 160863.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318195.4348 EKtot = 78130.8415 EPtot = -396326.2763 BOND = 1340.6332 ANGLE = 3604.3393 DIHED = 5404.4654 1-4 NB = 1810.2922 1-4 EEL = 24473.8661 VDWAALS = 52149.8879 EELEC = -485109.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2711E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 160864.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318195.5393 EKtot = 77778.6640 EPtot = -395974.2032 BOND = 1372.8637 ANGLE = 3703.2736 DIHED = 5426.3972 1-4 NB = 1789.3899 1-4 EEL = 24458.1174 VDWAALS = 52278.8528 EELEC = -485003.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 160865.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318193.9979 EKtot = 78172.8568 EPtot = -396366.8548 BOND = 1426.3699 ANGLE = 3724.1854 DIHED = 5376.6552 1-4 NB = 1763.2104 1-4 EEL = 24377.9813 VDWAALS = 52451.8913 EELEC = -485487.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 160866.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318194.7601 EKtot = 77967.8532 EPtot = -396162.6133 BOND = 1364.4620 ANGLE = 3672.0299 DIHED = 5382.0869 1-4 NB = 1798.8088 1-4 EEL = 24470.9251 VDWAALS = 52637.1880 EELEC = -485488.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 160867.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318194.3671 EKtot = 77986.0917 EPtot = -396180.4588 BOND = 1380.1655 ANGLE = 3668.5236 DIHED = 5387.1393 1-4 NB = 1801.5433 1-4 EEL = 24438.9856 VDWAALS = 52408.0664 EELEC = -485264.8825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 160868.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318195.6409 EKtot = 78036.6132 EPtot = -396232.2541 BOND = 1401.9157 ANGLE = 3616.1253 DIHED = 5451.8397 1-4 NB = 1755.7894 1-4 EEL = 24375.2878 VDWAALS = 52053.2867 EELEC = -484886.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 160869.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318195.9709 EKtot = 78054.0866 EPtot = -396250.0575 BOND = 1341.1705 ANGLE = 3655.8631 DIHED = 5430.6997 1-4 NB = 1780.0416 1-4 EEL = 24401.0572 VDWAALS = 52493.5549 EELEC = -485352.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 160870.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318195.6021 EKtot = 78187.9339 EPtot = -396383.5360 BOND = 1364.0935 ANGLE = 3684.2668 DIHED = 5455.4501 1-4 NB = 1754.6601 1-4 EEL = 24398.0716 VDWAALS = 52499.7676 EELEC = -485539.8457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 160871.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318196.2224 EKtot = 78116.1620 EPtot = -396312.3844 BOND = 1379.4207 ANGLE = 3655.5015 DIHED = 5385.6109 1-4 NB = 1776.4365 1-4 EEL = 24413.0092 VDWAALS = 52607.5260 EELEC = -485529.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 160872.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318194.3514 EKtot = 77947.6761 EPtot = -396142.0275 BOND = 1348.8403 ANGLE = 3632.7374 DIHED = 5435.0049 1-4 NB = 1805.0631 1-4 EEL = 24407.7754 VDWAALS = 52108.8810 EELEC = -484880.3296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 160873.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318193.8720 EKtot = 78043.3014 EPtot = -396237.1734 BOND = 1369.0691 ANGLE = 3663.9922 DIHED = 5389.3907 1-4 NB = 1783.6442 1-4 EEL = 24399.5801 VDWAALS = 52141.6164 EELEC = -484984.4662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 160874.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318196.9271 EKtot = 77945.8128 EPtot = -396142.7400 BOND = 1328.1221 ANGLE = 3661.9712 DIHED = 5420.7044 1-4 NB = 1794.6927 1-4 EEL = 24399.8783 VDWAALS = 52837.6724 EELEC = -485585.7811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 160875.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318195.7699 EKtot = 77743.6892 EPtot = -395939.4590 BOND = 1396.5954 ANGLE = 3689.4645 DIHED = 5398.4630 1-4 NB = 1788.2649 1-4 EEL = 24443.3991 VDWAALS = 52487.1553 EELEC = -485142.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 160876.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318196.6340 EKtot = 77917.1401 EPtot = -396113.7741 BOND = 1392.1339 ANGLE = 3636.9345 DIHED = 5407.6052 1-4 NB = 1782.4940 1-4 EEL = 24411.7917 VDWAALS = 52061.2620 EELEC = -484805.9955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 160877.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318195.3124 EKtot = 77799.6667 EPtot = -395994.9791 BOND = 1416.3240 ANGLE = 3643.4360 DIHED = 5410.9248 1-4 NB = 1771.5722 1-4 EEL = 24424.4369 VDWAALS = 52099.1011 EELEC = -484760.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 160878.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318194.9260 EKtot = 77941.3374 EPtot = -396136.2633 BOND = 1405.3235 ANGLE = 3726.5712 DIHED = 5431.1974 1-4 NB = 1756.5474 1-4 EEL = 24354.5457 VDWAALS = 52477.0955 EELEC = -485287.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 160879.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318195.2985 EKtot = 77924.0462 EPtot = -396119.3447 BOND = 1394.1697 ANGLE = 3717.4587 DIHED = 5339.1299 1-4 NB = 1796.8792 1-4 EEL = 24445.0513 VDWAALS = 52618.4141 EELEC = -485430.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 160880.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318195.5404 EKtot = 77952.3650 EPtot = -396147.9054 BOND = 1398.7625 ANGLE = 3702.5430 DIHED = 5393.8940 1-4 NB = 1783.8346 1-4 EEL = 24386.4532 VDWAALS = 52346.0436 EELEC = -485159.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 160881.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318194.5625 EKtot = 77786.3502 EPtot = -395980.9126 BOND = 1427.5719 ANGLE = 3707.5180 DIHED = 5412.8290 1-4 NB = 1783.3915 1-4 EEL = 24351.5115 VDWAALS = 52531.5813 EELEC = -485195.3158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 160882.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318195.0876 EKtot = 77891.4494 EPtot = -396086.5370 BOND = 1320.2113 ANGLE = 3710.6834 DIHED = 5399.7572 1-4 NB = 1808.6387 1-4 EEL = 24469.1304 VDWAALS = 52041.5035 EELEC = -484836.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 160883.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318195.8038 EKtot = 78519.6323 EPtot = -396715.4361 BOND = 1387.6069 ANGLE = 3647.5719 DIHED = 5383.0710 1-4 NB = 1794.8179 1-4 EEL = 24437.0991 VDWAALS = 52457.7952 EELEC = -485823.3981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 160884.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318195.9886 EKtot = 78337.4002 EPtot = -396533.3887 BOND = 1357.1224 ANGLE = 3664.5288 DIHED = 5392.2155 1-4 NB = 1786.5919 1-4 EEL = 24432.2683 VDWAALS = 52220.0733 EELEC = -485386.1891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 160885.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318195.7142 EKtot = 77859.7950 EPtot = -396055.5092 BOND = 1337.9636 ANGLE = 3702.4919 DIHED = 5388.6060 1-4 NB = 1820.8839 1-4 EEL = 24394.4602 VDWAALS = 52176.2699 EELEC = -484876.1848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 160886.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318195.1502 EKtot = 77805.6439 EPtot = -396000.7941 BOND = 1351.5196 ANGLE = 3640.7058 DIHED = 5395.0704 1-4 NB = 1832.2714 1-4 EEL = 24545.7108 VDWAALS = 52430.2063 EELEC = -485196.2783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7953E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 160887.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318195.5770 EKtot = 78190.3809 EPtot = -396385.9579 BOND = 1376.5157 ANGLE = 3727.5223 DIHED = 5400.3200 1-4 NB = 1747.6416 1-4 EEL = 24439.2848 VDWAALS = 52672.1246 EELEC = -485749.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 160888.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318194.0735 EKtot = 78011.5314 EPtot = -396205.6049 BOND = 1365.3483 ANGLE = 3691.6849 DIHED = 5402.8435 1-4 NB = 1793.2889 1-4 EEL = 24351.3891 VDWAALS = 51890.1545 EELEC = -484700.3142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 160889.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318196.6980 EKtot = 78073.3141 EPtot = -396270.0121 BOND = 1375.3809 ANGLE = 3628.3756 DIHED = 5411.2103 1-4 NB = 1807.3948 1-4 EEL = 24352.4715 VDWAALS = 52491.3963 EELEC = -485336.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 160890.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318196.4041 EKtot = 78306.1054 EPtot = -396502.5095 BOND = 1366.2727 ANGLE = 3651.9906 DIHED = 5409.9614 1-4 NB = 1781.4626 1-4 EEL = 24398.9421 VDWAALS = 52507.4252 EELEC = -485618.5640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 160891.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318197.0946 EKtot = 78328.7017 EPtot = -396525.7963 BOND = 1396.0518 ANGLE = 3680.1340 DIHED = 5383.1811 1-4 NB = 1805.5730 1-4 EEL = 24338.3017 VDWAALS = 52488.3998 EELEC = -485617.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6129E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 160892.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318194.6689 EKtot = 77850.3018 EPtot = -396044.9708 BOND = 1407.6054 ANGLE = 3709.5915 DIHED = 5380.0435 1-4 NB = 1806.0163 1-4 EEL = 24399.4604 VDWAALS = 52312.5171 EELEC = -485060.2050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 160893.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318196.3179 EKtot = 78022.3214 EPtot = -396218.6392 BOND = 1362.6410 ANGLE = 3623.6959 DIHED = 5410.9420 1-4 NB = 1815.7759 1-4 EEL = 24472.4108 VDWAALS = 52624.4839 EELEC = -485528.5887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 160894.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318196.1111 EKtot = 78087.9324 EPtot = -396284.0434 BOND = 1380.0036 ANGLE = 3660.6829 DIHED = 5369.4630 1-4 NB = 1808.3179 1-4 EEL = 24455.4382 VDWAALS = 52764.1994 EELEC = -485722.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7204E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 160895.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318193.9362 EKtot = 78173.9586 EPtot = -396367.8948 BOND = 1400.0871 ANGLE = 3838.3395 DIHED = 5417.2327 1-4 NB = 1772.2792 1-4 EEL = 24368.9230 VDWAALS = 52024.7475 EELEC = -485189.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 160896.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318195.8969 EKtot = 77977.1103 EPtot = -396173.0072 BOND = 1371.6040 ANGLE = 3665.8381 DIHED = 5400.2366 1-4 NB = 1785.2728 1-4 EEL = 24423.5188 VDWAALS = 52564.2424 EELEC = -485383.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 160897.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318194.1636 EKtot = 78134.7676 EPtot = -396328.9312 BOND = 1444.8835 ANGLE = 3668.1662 DIHED = 5426.3554 1-4 NB = 1780.1153 1-4 EEL = 24424.1280 VDWAALS = 52289.6405 EELEC = -485362.2201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 160898.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318195.6919 EKtot = 78232.8454 EPtot = -396428.5372 BOND = 1370.8248 ANGLE = 3704.0993 DIHED = 5392.4211 1-4 NB = 1769.9858 1-4 EEL = 24378.7557 VDWAALS = 52668.9880 EELEC = -485713.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 160899.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318194.4891 EKtot = 78063.0624 EPtot = -396257.5516 BOND = 1267.3905 ANGLE = 3752.9674 DIHED = 5468.4931 1-4 NB = 1826.4147 1-4 EEL = 24421.0900 VDWAALS = 52584.6789 EELEC = -485578.5862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 160900.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318195.0149 EKtot = 77922.4593 EPtot = -396117.4742 BOND = 1449.6180 ANGLE = 3787.3173 DIHED = 5399.3433 1-4 NB = 1753.4810 1-4 EEL = 24408.8790 VDWAALS = 52493.3528 EELEC = -485409.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 160901.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318196.1231 EKtot = 78379.5477 EPtot = -396575.6708 BOND = 1422.1602 ANGLE = 3673.1729 DIHED = 5409.7255 1-4 NB = 1751.0521 1-4 EEL = 24373.4262 VDWAALS = 53123.6731 EELEC = -486328.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 160902.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318194.4733 EKtot = 78277.0779 EPtot = -396471.5512 BOND = 1386.0725 ANGLE = 3721.8024 DIHED = 5428.0717 1-4 NB = 1811.7389 1-4 EEL = 24461.0764 VDWAALS = 53064.3111 EELEC = -486344.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 160903.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318194.2788 EKtot = 77999.3042 EPtot = -396193.5830 BOND = 1373.6194 ANGLE = 3715.3060 DIHED = 5441.7290 1-4 NB = 1778.4875 1-4 EEL = 24383.3723 VDWAALS = 52288.8048 EELEC = -485174.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 160904.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318194.9302 EKtot = 78233.0090 EPtot = -396427.9392 BOND = 1415.5835 ANGLE = 3720.3822 DIHED = 5426.2847 1-4 NB = 1774.1020 1-4 EEL = 24410.4685 VDWAALS = 52311.6472 EELEC = -485486.4074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 160905.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318195.3064 EKtot = 77956.0358 EPtot = -396151.3422 BOND = 1422.8831 ANGLE = 3627.1670 DIHED = 5412.5206 1-4 NB = 1800.6256 1-4 EEL = 24441.1576 VDWAALS = 52839.4326 EELEC = -485695.1286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7543E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 160906.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318196.2427 EKtot = 78189.2170 EPtot = -396385.4597 BOND = 1386.7849 ANGLE = 3693.1179 DIHED = 5396.9012 1-4 NB = 1787.8381 1-4 EEL = 24444.4784 VDWAALS = 52404.0573 EELEC = -485498.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 160907.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.3733 EKtot = 77980.9909 EPtot = -396176.3642 BOND = 1408.1013 ANGLE = 3652.7675 DIHED = 5433.5445 1-4 NB = 1803.3871 1-4 EEL = 24480.9787 VDWAALS = 52581.6383 EELEC = -485536.7817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 160908.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318195.8187 EKtot = 78079.9660 EPtot = -396275.7847 BOND = 1362.0516 ANGLE = 3729.0109 DIHED = 5454.2993 1-4 NB = 1777.8430 1-4 EEL = 24425.1296 VDWAALS = 52352.4167 EELEC = -485376.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9740E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 160909.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318195.1135 EKtot = 78060.7434 EPtot = -396255.8569 BOND = 1392.2743 ANGLE = 3660.2125 DIHED = 5382.9986 1-4 NB = 1774.8547 1-4 EEL = 24384.2541 VDWAALS = 53018.5696 EELEC = -485869.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 160910.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318196.8912 EKtot = 78181.8897 EPtot = -396378.7809 BOND = 1395.7449 ANGLE = 3631.8694 DIHED = 5402.6253 1-4 NB = 1807.0926 1-4 EEL = 24384.8783 VDWAALS = 52531.0697 EELEC = -485532.0611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 160911.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318195.1020 EKtot = 77888.4607 EPtot = -396083.5628 BOND = 1399.0830 ANGLE = 3719.1557 DIHED = 5405.1698 1-4 NB = 1775.1661 1-4 EEL = 24374.1125 VDWAALS = 52368.2384 EELEC = -485124.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 160912.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318195.1155 EKtot = 77899.6887 EPtot = -396094.8042 BOND = 1458.2540 ANGLE = 3668.7203 DIHED = 5404.9664 1-4 NB = 1791.3573 1-4 EEL = 24476.1493 VDWAALS = 52715.1158 EELEC = -485609.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 160913.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318194.7714 EKtot = 77944.9141 EPtot = -396139.6855 BOND = 1400.3789 ANGLE = 3623.4209 DIHED = 5417.0825 1-4 NB = 1803.7306 1-4 EEL = 24399.4158 VDWAALS = 52869.0549 EELEC = -485652.7690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 160914.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318196.2417 EKtot = 78144.3483 EPtot = -396340.5900 BOND = 1345.1807 ANGLE = 3725.4034 DIHED = 5439.8848 1-4 NB = 1817.8964 1-4 EEL = 24404.2928 VDWAALS = 52868.5621 EELEC = -485941.8101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 160915.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318196.7465 EKtot = 78260.0360 EPtot = -396456.7825 BOND = 1419.4319 ANGLE = 3764.1818 DIHED = 5464.8445 1-4 NB = 1772.7658 1-4 EEL = 24377.9051 VDWAALS = 52874.8787 EELEC = -486130.7903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 160916.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318194.3944 EKtot = 78035.5331 EPtot = -396229.9275 BOND = 1422.4304 ANGLE = 3720.0306 DIHED = 5400.0999 1-4 NB = 1822.6731 1-4 EEL = 24357.8242 VDWAALS = 52540.0173 EELEC = -485493.0028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 160917.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318194.3706 EKtot = 77951.0485 EPtot = -396145.4191 BOND = 1438.3832 ANGLE = 3670.4150 DIHED = 5423.4597 1-4 NB = 1766.1335 1-4 EEL = 24379.0088 VDWAALS = 52459.0638 EELEC = -485281.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 160918.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318195.9255 EKtot = 78139.8524 EPtot = -396335.7779 BOND = 1370.7417 ANGLE = 3572.0665 DIHED = 5419.6793 1-4 NB = 1788.4239 1-4 EEL = 24487.6350 VDWAALS = 52310.2064 EELEC = -485284.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 160919.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318196.2053 EKtot = 78073.1092 EPtot = -396269.3145 BOND = 1337.7899 ANGLE = 3689.5776 DIHED = 5400.4829 1-4 NB = 1776.6357 1-4 EEL = 24411.4764 VDWAALS = 52656.8090 EELEC = -485542.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 160920.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318197.1800 EKtot = 78077.4069 EPtot = -396274.5869 BOND = 1418.3129 ANGLE = 3619.8368 DIHED = 5382.0920 1-4 NB = 1775.5507 1-4 EEL = 24365.0059 VDWAALS = 52228.5340 EELEC = -485063.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 160921.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318195.5251 EKtot = 77983.7385 EPtot = -396179.2637 BOND = 1380.4587 ANGLE = 3686.3531 DIHED = 5391.0586 1-4 NB = 1779.6696 1-4 EEL = 24463.6662 VDWAALS = 52164.7570 EELEC = -485045.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 160922.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318197.1460 EKtot = 78267.9911 EPtot = -396465.1371 BOND = 1339.2978 ANGLE = 3636.8320 DIHED = 5382.5752 1-4 NB = 1816.1660 1-4 EEL = 24477.3231 VDWAALS = 52480.9585 EELEC = -485598.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 160923.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318195.8227 EKtot = 77976.4084 EPtot = -396172.2312 BOND = 1399.4717 ANGLE = 3616.6496 DIHED = 5388.6223 1-4 NB = 1768.7401 1-4 EEL = 24363.1953 VDWAALS = 52723.6379 EELEC = -485432.5481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8637E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 160924.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318195.5737 EKtot = 78184.7058 EPtot = -396380.2795 BOND = 1408.7440 ANGLE = 3667.1093 DIHED = 5373.4138 1-4 NB = 1800.1395 1-4 EEL = 24424.1261 VDWAALS = 52463.9632 EELEC = -485517.7754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9325E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 160925.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318194.3139 EKtot = 77909.4503 EPtot = -396103.7643 BOND = 1445.1960 ANGLE = 3629.6243 DIHED = 5373.6030 1-4 NB = 1770.4934 1-4 EEL = 24403.0933 VDWAALS = 52743.3891 EELEC = -485469.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 160926.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318195.6035 EKtot = 78074.5556 EPtot = -396270.1591 BOND = 1391.5965 ANGLE = 3678.2295 DIHED = 5400.4958 1-4 NB = 1789.1240 1-4 EEL = 24389.5474 VDWAALS = 52763.1696 EELEC = -485682.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 160927.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.9580 EKtot = 78001.3703 EPtot = -396197.3282 BOND = 1414.7863 ANGLE = 3687.9092 DIHED = 5362.0104 1-4 NB = 1796.2111 1-4 EEL = 24496.7306 VDWAALS = 52385.4912 EELEC = -485340.4671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 160928.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318196.0544 EKtot = 78211.6308 EPtot = -396407.6852 BOND = 1380.3123 ANGLE = 3661.7451 DIHED = 5422.6734 1-4 NB = 1802.6130 1-4 EEL = 24386.0198 VDWAALS = 52197.0780 EELEC = -485258.1268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 160929.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318196.4020 EKtot = 78292.4165 EPtot = -396488.8185 BOND = 1429.8508 ANGLE = 3654.4794 DIHED = 5424.4717 1-4 NB = 1771.8034 1-4 EEL = 24433.9012 VDWAALS = 52014.8243 EELEC = -485218.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 160930.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318195.8369 EKtot = 78231.1984 EPtot = -396427.0353 BOND = 1402.1033 ANGLE = 3711.6169 DIHED = 5440.9953 1-4 NB = 1777.4376 1-4 EEL = 24396.9570 VDWAALS = 52894.4258 EELEC = -486050.5713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 160931.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318196.4313 EKtot = 78317.8592 EPtot = -396514.2905 BOND = 1403.6664 ANGLE = 3751.0838 DIHED = 5399.6164 1-4 NB = 1780.4935 1-4 EEL = 24453.2731 VDWAALS = 52577.5577 EELEC = -485879.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4176E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 160932.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318197.3669 EKtot = 78038.7868 EPtot = -396236.1537 BOND = 1409.8743 ANGLE = 3625.3836 DIHED = 5415.2317 1-4 NB = 1805.3813 1-4 EEL = 24430.6084 VDWAALS = 52801.0120 EELEC = -485723.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 160933.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318196.2845 EKtot = 78214.9691 EPtot = -396411.2536 BOND = 1422.8199 ANGLE = 3750.9706 DIHED = 5411.2234 1-4 NB = 1793.0998 1-4 EEL = 24381.2380 VDWAALS = 52363.6824 EELEC = -485534.2877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 160934.000 TEMP(K) = 299.73 PRESS = 0.0 Etot = -318194.6131 EKtot = 77628.0046 EPtot = -395822.6177 BOND = 1468.1384 ANGLE = 3725.6017 DIHED = 5442.7886 1-4 NB = 1792.2812 1-4 EEL = 24463.3883 VDWAALS = 52335.1452 EELEC = -485049.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 160935.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318195.1456 EKtot = 78062.9292 EPtot = -396258.0748 BOND = 1411.0092 ANGLE = 3767.1340 DIHED = 5402.4572 1-4 NB = 1770.5562 1-4 EEL = 24504.6613 VDWAALS = 52428.4085 EELEC = -485542.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 160936.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318195.1129 EKtot = 78340.6128 EPtot = -396535.7257 BOND = 1384.2236 ANGLE = 3734.6735 DIHED = 5395.0803 1-4 NB = 1798.1661 1-4 EEL = 24464.0809 VDWAALS = 52863.4053 EELEC = -486175.3556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 160937.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318196.4124 EKtot = 77734.0562 EPtot = -395930.4686 BOND = 1356.1136 ANGLE = 3708.9125 DIHED = 5413.6813 1-4 NB = 1778.9447 1-4 EEL = 24358.3173 VDWAALS = 51924.0264 EELEC = -484470.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 160938.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.9669 EKtot = 78000.4629 EPtot = -396196.4298 BOND = 1457.5330 ANGLE = 3700.3011 DIHED = 5392.1779 1-4 NB = 1784.6939 1-4 EEL = 24372.8414 VDWAALS = 52501.2995 EELEC = -485405.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 160939.000 TEMP(K) = 299.63 PRESS = 0.0 Etot = -318195.7419 EKtot = 77601.4503 EPtot = -395797.1922 BOND = 1453.9025 ANGLE = 3651.2790 DIHED = 5388.7401 1-4 NB = 1774.0266 1-4 EEL = 24424.9995 VDWAALS = 53007.2357 EELEC = -485497.3757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 160940.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318196.3399 EKtot = 78209.2478 EPtot = -396405.5877 BOND = 1358.0678 ANGLE = 3641.6981 DIHED = 5364.3068 1-4 NB = 1796.6067 1-4 EEL = 24518.4136 VDWAALS = 52617.4213 EELEC = -485702.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 160941.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318197.4421 EKtot = 78323.9547 EPtot = -396521.3968 BOND = 1423.6584 ANGLE = 3683.1747 DIHED = 5396.5698 1-4 NB = 1791.3375 1-4 EEL = 24404.6628 VDWAALS = 52744.6572 EELEC = -485965.4573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 160942.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318194.5976 EKtot = 78096.9322 EPtot = -396291.5298 BOND = 1396.4054 ANGLE = 3670.6349 DIHED = 5360.9364 1-4 NB = 1821.8037 1-4 EEL = 24405.2148 VDWAALS = 52778.9332 EELEC = -485725.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 160943.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318195.6923 EKtot = 78279.5766 EPtot = -396475.2690 BOND = 1386.6661 ANGLE = 3610.4636 DIHED = 5369.4402 1-4 NB = 1803.6043 1-4 EEL = 24425.0779 VDWAALS = 52735.3443 EELEC = -485805.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 160944.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318194.3744 EKtot = 78042.3759 EPtot = -396236.7503 BOND = 1419.3840 ANGLE = 3664.5446 DIHED = 5386.7445 1-4 NB = 1751.6003 1-4 EEL = 24438.1170 VDWAALS = 52449.5534 EELEC = -485346.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 160945.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318196.3298 EKtot = 78255.4413 EPtot = -396451.7711 BOND = 1420.6665 ANGLE = 3634.8474 DIHED = 5399.0498 1-4 NB = 1815.2285 1-4 EEL = 24399.2498 VDWAALS = 52613.6037 EELEC = -485734.4168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 160946.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318196.5355 EKtot = 78175.0654 EPtot = -396371.6009 BOND = 1372.2421 ANGLE = 3661.5136 DIHED = 5409.4184 1-4 NB = 1810.7313 1-4 EEL = 24492.5747 VDWAALS = 53548.6696 EELEC = -486666.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 160947.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318196.2827 EKtot = 78098.3193 EPtot = -396294.6020 BOND = 1374.6700 ANGLE = 3726.4141 DIHED = 5392.7009 1-4 NB = 1798.1973 1-4 EEL = 24391.4412 VDWAALS = 52509.2485 EELEC = -485487.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 160948.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318195.8124 EKtot = 78098.6404 EPtot = -396294.4528 BOND = 1402.0154 ANGLE = 3673.6230 DIHED = 5358.7688 1-4 NB = 1796.5401 1-4 EEL = 24476.3598 VDWAALS = 52815.6275 EELEC = -485817.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 160949.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318195.7937 EKtot = 78234.7931 EPtot = -396430.5868 BOND = 1366.4440 ANGLE = 3669.5882 DIHED = 5397.6551 1-4 NB = 1791.9104 1-4 EEL = 24400.2937 VDWAALS = 52550.8476 EELEC = -485607.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 160950.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318195.6751 EKtot = 78263.7841 EPtot = -396459.4592 BOND = 1403.8806 ANGLE = 3675.0223 DIHED = 5377.0112 1-4 NB = 1775.3512 1-4 EEL = 24393.4472 VDWAALS = 52263.8796 EELEC = -485348.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 160951.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318196.0732 EKtot = 78101.4254 EPtot = -396297.4986 BOND = 1404.3431 ANGLE = 3635.1521 DIHED = 5366.5602 1-4 NB = 1762.6740 1-4 EEL = 24406.5349 VDWAALS = 52547.7054 EELEC = -485420.4683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4159E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 160952.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318198.2217 EKtot = 77887.2926 EPtot = -396085.5142 BOND = 1413.0645 ANGLE = 3644.5103 DIHED = 5376.8814 1-4 NB = 1764.0248 1-4 EEL = 24384.4728 VDWAALS = 52585.4129 EELEC = -485253.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 160953.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318196.3953 EKtot = 78039.5202 EPtot = -396235.9154 BOND = 1370.9722 ANGLE = 3701.4408 DIHED = 5360.2312 1-4 NB = 1824.7887 1-4 EEL = 24397.8771 VDWAALS = 52037.3989 EELEC = -484928.6243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 160954.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318196.1205 EKtot = 78314.0501 EPtot = -396510.1706 BOND = 1375.4394 ANGLE = 3677.5532 DIHED = 5389.8790 1-4 NB = 1807.1011 1-4 EEL = 24493.8789 VDWAALS = 52519.3365 EELEC = -485773.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 160955.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318195.6694 EKtot = 78208.9570 EPtot = -396404.6264 BOND = 1462.8092 ANGLE = 3677.4926 DIHED = 5376.8188 1-4 NB = 1782.8928 1-4 EEL = 24356.8206 VDWAALS = 52062.1181 EELEC = -485123.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 160956.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318195.9216 EKtot = 78096.6534 EPtot = -396292.5750 BOND = 1368.5325 ANGLE = 3773.3923 DIHED = 5397.0927 1-4 NB = 1808.6214 1-4 EEL = 24450.9521 VDWAALS = 52257.3316 EELEC = -485348.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 160957.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318196.5124 EKtot = 78035.9160 EPtot = -396232.4284 BOND = 1365.8454 ANGLE = 3741.4141 DIHED = 5425.2138 1-4 NB = 1760.6749 1-4 EEL = 24332.2543 VDWAALS = 52116.4314 EELEC = -484974.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 160958.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.5065 EKtot = 77980.6542 EPtot = -396176.1607 BOND = 1394.1402 ANGLE = 3708.0186 DIHED = 5378.6275 1-4 NB = 1779.7521 1-4 EEL = 24419.6531 VDWAALS = 51940.5801 EELEC = -484796.9322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 160959.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318194.9635 EKtot = 78084.0902 EPtot = -396279.0537 BOND = 1399.4712 ANGLE = 3704.6465 DIHED = 5339.5429 1-4 NB = 1762.0767 1-4 EEL = 24430.2006 VDWAALS = 52779.9671 EELEC = -485694.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 160960.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318196.9777 EKtot = 78328.9446 EPtot = -396525.9223 BOND = 1393.6049 ANGLE = 3738.7534 DIHED = 5401.4586 1-4 NB = 1754.3509 1-4 EEL = 24415.0355 VDWAALS = 52897.6885 EELEC = -486126.8141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 160961.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318193.8924 EKtot = 77979.7585 EPtot = -396173.6509 BOND = 1433.6342 ANGLE = 3727.5074 DIHED = 5392.0782 1-4 NB = 1766.6523 1-4 EEL = 24308.2000 VDWAALS = 52354.8365 EELEC = -485156.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 160962.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318197.0440 EKtot = 78055.9939 EPtot = -396253.0380 BOND = 1375.7112 ANGLE = 3779.7998 DIHED = 5411.0563 1-4 NB = 1791.1821 1-4 EEL = 24367.0220 VDWAALS = 52485.1324 EELEC = -485462.9418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 160963.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318196.7471 EKtot = 78205.6749 EPtot = -396402.4221 BOND = 1393.8162 ANGLE = 3711.6105 DIHED = 5364.2754 1-4 NB = 1810.6403 1-4 EEL = 24491.7891 VDWAALS = 52558.0140 EELEC = -485732.5676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 160964.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318195.8604 EKtot = 78281.1940 EPtot = -396477.0544 BOND = 1401.2491 ANGLE = 3762.4741 DIHED = 5327.7500 1-4 NB = 1772.3326 1-4 EEL = 24377.0818 VDWAALS = 52238.2453 EELEC = -485356.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 160965.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318197.6072 EKtot = 78308.0662 EPtot = -396505.6734 BOND = 1374.7520 ANGLE = 3746.5101 DIHED = 5415.7828 1-4 NB = 1783.5621 1-4 EEL = 24385.3061 VDWAALS = 52545.6306 EELEC = -485757.2171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 160966.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318194.9085 EKtot = 78097.0551 EPtot = -396291.9636 BOND = 1379.7886 ANGLE = 3770.4273 DIHED = 5365.0452 1-4 NB = 1781.1542 1-4 EEL = 24382.7304 VDWAALS = 52622.1796 EELEC = -485593.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 160967.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318194.6957 EKtot = 78043.3002 EPtot = -396237.9959 BOND = 1405.0258 ANGLE = 3757.9348 DIHED = 5398.6960 1-4 NB = 1776.0814 1-4 EEL = 24379.7652 VDWAALS = 52139.8158 EELEC = -485095.3149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 160968.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318195.0177 EKtot = 77804.1151 EPtot = -395999.1328 BOND = 1356.4887 ANGLE = 3665.9535 DIHED = 5374.2588 1-4 NB = 1820.7404 1-4 EEL = 24406.4255 VDWAALS = 52379.4000 EELEC = -485002.3997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 160969.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318195.1625 EKtot = 77886.5053 EPtot = -396081.6678 BOND = 1363.9589 ANGLE = 3708.1962 DIHED = 5390.4521 1-4 NB = 1773.2165 1-4 EEL = 24386.8834 VDWAALS = 52800.1920 EELEC = -485504.5669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 160970.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318195.7649 EKtot = 78035.8832 EPtot = -396231.6481 BOND = 1421.1255 ANGLE = 3668.4239 DIHED = 5395.5440 1-4 NB = 1736.5378 1-4 EEL = 24433.6290 VDWAALS = 52465.4953 EELEC = -485352.4035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 160971.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318195.4352 EKtot = 77918.5202 EPtot = -396113.9554 BOND = 1404.4337 ANGLE = 3695.3794 DIHED = 5395.5003 1-4 NB = 1775.2660 1-4 EEL = 24449.5458 VDWAALS = 51959.7760 EELEC = -484793.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3927E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 160972.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318196.4083 EKtot = 78350.3002 EPtot = -396546.7085 BOND = 1358.4160 ANGLE = 3644.9059 DIHED = 5387.4038 1-4 NB = 1806.8886 1-4 EEL = 24495.5320 VDWAALS = 52574.5469 EELEC = -485814.4017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3415E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 160973.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318197.0152 EKtot = 78134.2807 EPtot = -396331.2959 BOND = 1348.8746 ANGLE = 3605.1059 DIHED = 5398.7314 1-4 NB = 1771.4860 1-4 EEL = 24398.3724 VDWAALS = 52920.2677 EELEC = -485774.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 160974.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318196.1303 EKtot = 77916.5302 EPtot = -396112.6605 BOND = 1375.5594 ANGLE = 3671.3624 DIHED = 5373.9275 1-4 NB = 1803.8634 1-4 EEL = 24417.5501 VDWAALS = 52663.8683 EELEC = -485418.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 160975.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318195.0869 EKtot = 77995.7722 EPtot = -396190.8591 BOND = 1358.9023 ANGLE = 3734.9291 DIHED = 5367.3391 1-4 NB = 1779.2206 1-4 EEL = 24400.1342 VDWAALS = 51973.4489 EELEC = -484804.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 160976.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318197.5926 EKtot = 78029.7128 EPtot = -396227.3054 BOND = 1385.5614 ANGLE = 3692.0571 DIHED = 5351.9503 1-4 NB = 1813.1319 1-4 EEL = 24437.3793 VDWAALS = 52440.8189 EELEC = -485348.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 160977.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318198.3619 EKtot = 78334.3985 EPtot = -396532.7604 BOND = 1386.0424 ANGLE = 3590.2378 DIHED = 5362.8738 1-4 NB = 1764.6555 1-4 EEL = 24379.9473 VDWAALS = 52395.2373 EELEC = -485411.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 160978.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318196.8960 EKtot = 78276.3149 EPtot = -396473.2109 BOND = 1336.9475 ANGLE = 3694.9439 DIHED = 5382.1344 1-4 NB = 1775.4336 1-4 EEL = 24428.6005 VDWAALS = 52505.3176 EELEC = -485596.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 160979.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318194.9511 EKtot = 78004.3683 EPtot = -396199.3194 BOND = 1416.4456 ANGLE = 3622.0299 DIHED = 5372.3500 1-4 NB = 1776.2407 1-4 EEL = 24457.8184 VDWAALS = 52105.6105 EELEC = -484949.8146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 160980.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318196.2598 EKtot = 78122.8193 EPtot = -396319.0791 BOND = 1380.7593 ANGLE = 3707.8063 DIHED = 5365.0399 1-4 NB = 1780.4130 1-4 EEL = 24357.2523 VDWAALS = 52304.2908 EELEC = -485214.6407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2996E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 160981.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318195.5148 EKtot = 77940.8680 EPtot = -396136.3828 BOND = 1374.1740 ANGLE = 3724.6965 DIHED = 5397.9662 1-4 NB = 1806.7946 1-4 EEL = 24508.0171 VDWAALS = 52458.6044 EELEC = -485406.6357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 160982.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318195.4884 EKtot = 78105.2173 EPtot = -396300.7057 BOND = 1392.9710 ANGLE = 3731.0874 DIHED = 5365.3955 1-4 NB = 1750.5453 1-4 EEL = 24413.5767 VDWAALS = 51766.4924 EELEC = -484720.7740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 160983.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318195.2564 EKtot = 78141.1297 EPtot = -396336.3861 BOND = 1395.9975 ANGLE = 3692.3598 DIHED = 5404.6384 1-4 NB = 1772.3049 1-4 EEL = 24403.6100 VDWAALS = 52386.9602 EELEC = -485392.2568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 160984.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318196.1342 EKtot = 78406.2495 EPtot = -396602.3838 BOND = 1355.1218 ANGLE = 3729.7739 DIHED = 5394.3855 1-4 NB = 1818.6897 1-4 EEL = 24482.2850 VDWAALS = 52723.1451 EELEC = -486105.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 160985.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318196.1383 EKtot = 78234.6544 EPtot = -396430.7927 BOND = 1463.6887 ANGLE = 3674.4031 DIHED = 5369.0691 1-4 NB = 1775.6888 1-4 EEL = 24378.2599 VDWAALS = 52941.9290 EELEC = -486033.8313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 160986.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318196.9222 EKtot = 78052.6721 EPtot = -396249.5943 BOND = 1380.7663 ANGLE = 3667.9397 DIHED = 5407.1144 1-4 NB = 1788.2341 1-4 EEL = 24422.2081 VDWAALS = 52285.7784 EELEC = -485201.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 160987.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318195.6169 EKtot = 78199.2741 EPtot = -396394.8910 BOND = 1423.7096 ANGLE = 3674.6843 DIHED = 5375.5675 1-4 NB = 1759.6499 1-4 EEL = 24340.8409 VDWAALS = 52151.2078 EELEC = -485120.5512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 160988.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318196.4506 EKtot = 78110.1210 EPtot = -396306.5716 BOND = 1375.7517 ANGLE = 3678.2142 DIHED = 5384.5878 1-4 NB = 1761.7063 1-4 EEL = 24421.8201 VDWAALS = 52666.7873 EELEC = -485595.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 160989.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318196.7621 EKtot = 78064.0895 EPtot = -396260.8516 BOND = 1398.4672 ANGLE = 3671.2640 DIHED = 5371.4670 1-4 NB = 1788.4005 1-4 EEL = 24344.2734 VDWAALS = 52275.8068 EELEC = -485110.5305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 160990.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318196.9588 EKtot = 78004.1522 EPtot = -396201.1110 BOND = 1399.8267 ANGLE = 3711.3386 DIHED = 5386.3732 1-4 NB = 1801.4265 1-4 EEL = 24377.7702 VDWAALS = 52431.8945 EELEC = -485309.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 160991.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318194.8875 EKtot = 78041.2486 EPtot = -396236.1361 BOND = 1427.7189 ANGLE = 3669.4606 DIHED = 5370.2846 1-4 NB = 1802.9144 1-4 EEL = 24445.8439 VDWAALS = 51760.7252 EELEC = -484713.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7483E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 160992.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318194.2908 EKtot = 78135.2155 EPtot = -396329.5063 BOND = 1370.7634 ANGLE = 3737.8264 DIHED = 5402.2676 1-4 NB = 1776.5032 1-4 EEL = 24353.1293 VDWAALS = 52633.1328 EELEC = -485603.1290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 160993.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318194.1914 EKtot = 77862.7240 EPtot = -396056.9154 BOND = 1384.8927 ANGLE = 3708.5987 DIHED = 5409.5558 1-4 NB = 1764.6523 1-4 EEL = 24346.5903 VDWAALS = 52376.1350 EELEC = -485047.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 160994.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318195.5671 EKtot = 78184.4918 EPtot = -396380.0589 BOND = 1398.4709 ANGLE = 3615.9986 DIHED = 5442.1715 1-4 NB = 1808.3687 1-4 EEL = 24476.7034 VDWAALS = 52572.7644 EELEC = -485694.5364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 160995.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318194.9716 EKtot = 78091.2358 EPtot = -396286.2074 BOND = 1395.4277 ANGLE = 3739.6658 DIHED = 5402.7514 1-4 NB = 1748.3739 1-4 EEL = 24342.1084 VDWAALS = 52727.5124 EELEC = -485642.0471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 160996.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318194.3340 EKtot = 77953.2483 EPtot = -396147.5824 BOND = 1436.1670 ANGLE = 3683.2195 DIHED = 5397.3827 1-4 NB = 1787.6350 1-4 EEL = 24347.1282 VDWAALS = 52760.5048 EELEC = -485559.6196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 160997.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318194.6041 EKtot = 78193.6474 EPtot = -396388.2514 BOND = 1427.2896 ANGLE = 3685.9574 DIHED = 5385.7685 1-4 NB = 1813.7629 1-4 EEL = 24402.4282 VDWAALS = 52254.3351 EELEC = -485357.7931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 160998.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318196.1370 EKtot = 78011.6786 EPtot = -396207.8156 BOND = 1391.0962 ANGLE = 3658.5178 DIHED = 5397.1196 1-4 NB = 1774.4970 1-4 EEL = 24435.4199 VDWAALS = 52121.1531 EELEC = -484985.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 160999.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318196.6524 EKtot = 78193.7090 EPtot = -396390.3614 BOND = 1381.6736 ANGLE = 3712.9209 DIHED = 5413.0791 1-4 NB = 1787.3137 1-4 EEL = 24417.5218 VDWAALS = 52387.0664 EELEC = -485489.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 161000.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318194.6204 EKtot = 77919.4858 EPtot = -396114.1063 BOND = 1421.2375 ANGLE = 3719.2514 DIHED = 5393.5795 1-4 NB = 1801.2718 1-4 EEL = 24354.8068 VDWAALS = 52417.2911 EELEC = -485221.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 161001.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318195.4115 EKtot = 77997.1360 EPtot = -396192.5476 BOND = 1403.5746 ANGLE = 3724.9454 DIHED = 5403.9182 1-4 NB = 1751.1406 1-4 EEL = 24294.1223 VDWAALS = 52099.6399 EELEC = -484869.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 161002.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318195.5358 EKtot = 78135.2901 EPtot = -396330.8258 BOND = 1411.8109 ANGLE = 3686.2964 DIHED = 5424.6701 1-4 NB = 1746.7293 1-4 EEL = 24373.4430 VDWAALS = 51850.5631 EELEC = -484824.3386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 161003.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318195.4658 EKtot = 77902.0303 EPtot = -396097.4961 BOND = 1358.1922 ANGLE = 3653.1135 DIHED = 5384.1305 1-4 NB = 1744.7475 1-4 EEL = 24354.1287 VDWAALS = 52364.8173 EELEC = -484956.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 161004.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318194.5129 EKtot = 78006.1857 EPtot = -396200.6986 BOND = 1339.8613 ANGLE = 3674.3983 DIHED = 5397.2026 1-4 NB = 1801.3357 1-4 EEL = 24372.4508 VDWAALS = 52264.0829 EELEC = -485050.0300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 161005.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318195.2113 EKtot = 78376.4119 EPtot = -396571.6232 BOND = 1427.0136 ANGLE = 3697.0184 DIHED = 5391.7017 1-4 NB = 1812.7979 1-4 EEL = 24436.7891 VDWAALS = 52488.4878 EELEC = -485825.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 161006.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318196.6467 EKtot = 78199.8215 EPtot = -396396.4682 BOND = 1454.3143 ANGLE = 3649.9309 DIHED = 5358.5092 1-4 NB = 1789.7890 1-4 EEL = 24344.8799 VDWAALS = 52229.7202 EELEC = -485223.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 161007.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318196.5884 EKtot = 78131.6362 EPtot = -396328.2246 BOND = 1358.6177 ANGLE = 3760.5242 DIHED = 5369.5379 1-4 NB = 1788.6303 1-4 EEL = 24362.6326 VDWAALS = 53000.7770 EELEC = -485968.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 161008.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318195.9323 EKtot = 78138.8841 EPtot = -396334.8164 BOND = 1417.7719 ANGLE = 3676.6837 DIHED = 5395.2270 1-4 NB = 1771.3615 1-4 EEL = 24352.0181 VDWAALS = 52496.0943 EELEC = -485443.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 161009.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318196.7002 EKtot = 78145.0514 EPtot = -396341.7516 BOND = 1425.2326 ANGLE = 3639.8402 DIHED = 5388.1177 1-4 NB = 1786.4800 1-4 EEL = 24395.2442 VDWAALS = 52105.8861 EELEC = -485082.5524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 161010.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318196.3877 EKtot = 78103.7533 EPtot = -396300.1410 BOND = 1346.7869 ANGLE = 3754.3335 DIHED = 5381.3506 1-4 NB = 1790.1798 1-4 EEL = 24440.7600 VDWAALS = 52224.0310 EELEC = -485237.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 161011.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318195.9808 EKtot = 78057.5279 EPtot = -396253.5086 BOND = 1418.0348 ANGLE = 3641.7060 DIHED = 5398.2083 1-4 NB = 1800.2967 1-4 EEL = 24321.6902 VDWAALS = 52585.4558 EELEC = -485418.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6426E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 161012.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318195.6838 EKtot = 77946.3060 EPtot = -396141.9898 BOND = 1444.2568 ANGLE = 3678.0939 DIHED = 5383.4146 1-4 NB = 1785.9487 1-4 EEL = 24321.4671 VDWAALS = 52686.1808 EELEC = -485441.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 161013.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318197.1028 EKtot = 78170.6513 EPtot = -396367.7541 BOND = 1368.6045 ANGLE = 3635.6403 DIHED = 5379.3457 1-4 NB = 1827.2456 1-4 EEL = 24385.9914 VDWAALS = 52572.7877 EELEC = -485537.3694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 161014.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318194.8570 EKtot = 78052.9003 EPtot = -396247.7573 BOND = 1350.0673 ANGLE = 3732.0602 DIHED = 5366.2404 1-4 NB = 1801.3558 1-4 EEL = 24377.6698 VDWAALS = 52465.9850 EELEC = -485341.1358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 161015.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318194.0346 EKtot = 78095.0453 EPtot = -396289.0799 BOND = 1399.0164 ANGLE = 3709.4561 DIHED = 5420.1601 1-4 NB = 1812.7075 1-4 EEL = 24347.2284 VDWAALS = 52778.7883 EELEC = -485756.4366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 161016.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318193.8700 EKtot = 77874.5106 EPtot = -396068.3806 BOND = 1365.3431 ANGLE = 3693.6293 DIHED = 5410.2740 1-4 NB = 1800.7796 1-4 EEL = 24417.8839 VDWAALS = 52274.1946 EELEC = -485030.4850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 161017.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318194.8080 EKtot = 78187.5150 EPtot = -396382.3230 BOND = 1368.4871 ANGLE = 3676.7971 DIHED = 5348.5782 1-4 NB = 1809.3305 1-4 EEL = 24445.5955 VDWAALS = 52900.1239 EELEC = -485931.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3105E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 161018.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318194.2443 EKtot = 78055.1860 EPtot = -396249.4303 BOND = 1404.4781 ANGLE = 3694.4347 DIHED = 5340.8023 1-4 NB = 1799.5550 1-4 EEL = 24391.3058 VDWAALS = 52268.3858 EELEC = -485148.3921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 161019.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318194.4748 EKtot = 77773.6200 EPtot = -395968.0948 BOND = 1380.0727 ANGLE = 3795.9745 DIHED = 5356.2782 1-4 NB = 1768.7977 1-4 EEL = 24370.3237 VDWAALS = 52531.3110 EELEC = -485170.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 161020.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318195.3336 EKtot = 77864.6438 EPtot = -396059.9774 BOND = 1348.2873 ANGLE = 3654.2331 DIHED = 5354.0629 1-4 NB = 1807.0083 1-4 EEL = 24450.0580 VDWAALS = 52261.4163 EELEC = -484935.0433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 161021.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318196.4335 EKtot = 78042.2542 EPtot = -396238.6878 BOND = 1405.5994 ANGLE = 3711.1306 DIHED = 5355.7333 1-4 NB = 1798.1779 1-4 EEL = 24381.0351 VDWAALS = 52248.8482 EELEC = -485139.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 161022.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318194.1822 EKtot = 78056.8809 EPtot = -396251.0631 BOND = 1375.5057 ANGLE = 3741.5802 DIHED = 5394.8224 1-4 NB = 1795.8212 1-4 EEL = 24371.8774 VDWAALS = 52761.4764 EELEC = -485692.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 161023.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318194.9661 EKtot = 77906.7148 EPtot = -396101.6808 BOND = 1459.3541 ANGLE = 3732.1515 DIHED = 5332.4328 1-4 NB = 1789.2188 1-4 EEL = 24421.4569 VDWAALS = 52453.0702 EELEC = -485289.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 161024.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318194.5917 EKtot = 78267.9698 EPtot = -396462.5615 BOND = 1383.4870 ANGLE = 3716.4514 DIHED = 5358.2435 1-4 NB = 1813.8195 1-4 EEL = 24440.3644 VDWAALS = 52322.7312 EELEC = -485497.6586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 161025.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318194.8078 EKtot = 78241.1032 EPtot = -396435.9110 BOND = 1445.5482 ANGLE = 3695.1971 DIHED = 5372.2711 1-4 NB = 1798.8856 1-4 EEL = 24419.2741 VDWAALS = 52816.4083 EELEC = -485983.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 161026.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318194.4758 EKtot = 77752.2507 EPtot = -395946.7265 BOND = 1438.8644 ANGLE = 3704.9970 DIHED = 5397.6141 1-4 NB = 1797.5883 1-4 EEL = 24424.2949 VDWAALS = 52395.1894 EELEC = -485105.2747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 161027.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318195.1545 EKtot = 78293.7496 EPtot = -396488.9041 BOND = 1398.2296 ANGLE = 3707.5267 DIHED = 5359.8632 1-4 NB = 1794.7765 1-4 EEL = 24377.1802 VDWAALS = 52978.8792 EELEC = -486105.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 161028.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318194.2441 EKtot = 78320.7818 EPtot = -396515.0260 BOND = 1416.3628 ANGLE = 3717.6770 DIHED = 5377.3905 1-4 NB = 1800.7340 1-4 EEL = 24400.4405 VDWAALS = 52280.3576 EELEC = -485507.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 161029.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318194.9077 EKtot = 78223.6234 EPtot = -396418.5312 BOND = 1404.4879 ANGLE = 3728.3254 DIHED = 5377.4872 1-4 NB = 1777.0635 1-4 EEL = 24349.8739 VDWAALS = 52085.1310 EELEC = -485140.9002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 161030.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318196.1115 EKtot = 78174.5302 EPtot = -396370.6417 BOND = 1355.6391 ANGLE = 3722.7475 DIHED = 5374.5587 1-4 NB = 1788.9674 1-4 EEL = 24325.8272 VDWAALS = 52739.1439 EELEC = -485677.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 161031.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318195.6592 EKtot = 78408.7801 EPtot = -396604.4393 BOND = 1390.0007 ANGLE = 3709.6486 DIHED = 5386.2684 1-4 NB = 1807.6837 1-4 EEL = 24399.5138 VDWAALS = 52513.8660 EELEC = -485811.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 161032.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.8922 EKtot = 78000.4256 EPtot = -396196.3178 BOND = 1392.6333 ANGLE = 3690.4314 DIHED = 5398.8020 1-4 NB = 1794.2339 1-4 EEL = 24387.5363 VDWAALS = 52109.7906 EELEC = -484969.7453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 161033.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318195.3059 EKtot = 78109.7786 EPtot = -396305.0845 BOND = 1418.5496 ANGLE = 3710.8256 DIHED = 5379.9247 1-4 NB = 1818.4341 1-4 EEL = 24393.8315 VDWAALS = 52661.9142 EELEC = -485688.5642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 161034.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318196.3102 EKtot = 78144.2219 EPtot = -396340.5320 BOND = 1401.4721 ANGLE = 3703.1214 DIHED = 5441.2046 1-4 NB = 1754.4419 1-4 EEL = 24379.1666 VDWAALS = 52967.3287 EELEC = -485987.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 161035.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318193.9758 EKtot = 78134.5596 EPtot = -396328.5354 BOND = 1403.4956 ANGLE = 3716.4488 DIHED = 5383.4005 1-4 NB = 1776.7925 1-4 EEL = 24437.0845 VDWAALS = 52564.1630 EELEC = -485609.9204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 161036.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318195.7506 EKtot = 78195.3014 EPtot = -396391.0520 BOND = 1366.1172 ANGLE = 3710.6561 DIHED = 5442.2854 1-4 NB = 1785.7156 1-4 EEL = 24469.6719 VDWAALS = 52374.6465 EELEC = -485540.1447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 161037.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318193.5222 EKtot = 77989.8631 EPtot = -396183.3853 BOND = 1369.3763 ANGLE = 3721.7950 DIHED = 5375.3755 1-4 NB = 1790.4837 1-4 EEL = 24382.8460 VDWAALS = 52605.3716 EELEC = -485428.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 161038.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318194.1259 EKtot = 78168.2067 EPtot = -396362.3326 BOND = 1404.2710 ANGLE = 3610.2945 DIHED = 5391.9322 1-4 NB = 1778.6045 1-4 EEL = 24416.5777 VDWAALS = 52386.9486 EELEC = -485350.9610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 161039.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318195.0896 EKtot = 78271.3490 EPtot = -396466.4387 BOND = 1379.5953 ANGLE = 3676.3236 DIHED = 5422.0608 1-4 NB = 1787.0879 1-4 EEL = 24345.7288 VDWAALS = 52472.6558 EELEC = -485549.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 161040.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318195.0415 EKtot = 77958.9914 EPtot = -396154.0330 BOND = 1431.1892 ANGLE = 3649.8033 DIHED = 5393.1509 1-4 NB = 1764.6363 1-4 EEL = 24341.6008 VDWAALS = 52587.7551 EELEC = -485322.1685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 161041.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318195.3721 EKtot = 77900.8041 EPtot = -396096.1762 BOND = 1410.0009 ANGLE = 3665.0243 DIHED = 5409.1324 1-4 NB = 1829.7987 1-4 EEL = 24452.6517 VDWAALS = 52981.1747 EELEC = -485843.9590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 161042.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318194.8761 EKtot = 78076.3954 EPtot = -396271.2715 BOND = 1360.5244 ANGLE = 3718.0404 DIHED = 5388.5017 1-4 NB = 1824.6212 1-4 EEL = 24394.9230 VDWAALS = 52729.0539 EELEC = -485686.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 161043.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318194.5667 EKtot = 78067.5441 EPtot = -396262.1108 BOND = 1412.0724 ANGLE = 3603.0696 DIHED = 5362.4938 1-4 NB = 1819.3562 1-4 EEL = 24558.1815 VDWAALS = 52996.6695 EELEC = -486013.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 161044.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318194.2463 EKtot = 78208.9584 EPtot = -396403.2047 BOND = 1410.1297 ANGLE = 3588.4705 DIHED = 5392.5524 1-4 NB = 1761.6727 1-4 EEL = 24409.6469 VDWAALS = 52003.1897 EELEC = -484968.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 161045.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318195.4987 EKtot = 78057.0570 EPtot = -396252.5557 BOND = 1412.5101 ANGLE = 3671.5242 DIHED = 5398.3275 1-4 NB = 1778.6369 1-4 EEL = 24419.2260 VDWAALS = 52488.2072 EELEC = -485420.9875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2348E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 161046.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318194.1374 EKtot = 77781.0299 EPtot = -395975.1673 BOND = 1389.8295 ANGLE = 3772.2829 DIHED = 5406.6794 1-4 NB = 1789.0537 1-4 EEL = 24464.0783 VDWAALS = 52434.6568 EELEC = -485231.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 161047.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318194.1497 EKtot = 77997.4643 EPtot = -396191.6140 BOND = 1400.9967 ANGLE = 3643.5795 DIHED = 5425.2190 1-4 NB = 1766.3462 1-4 EEL = 24347.5296 VDWAALS = 51639.6220 EELEC = -484414.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 161048.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318194.0683 EKtot = 77934.9229 EPtot = -396128.9912 BOND = 1403.8811 ANGLE = 3635.5663 DIHED = 5373.8218 1-4 NB = 1793.8897 1-4 EEL = 24431.6217 VDWAALS = 51932.2307 EELEC = -484700.0024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 161049.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318195.0963 EKtot = 77859.9912 EPtot = -396055.0875 BOND = 1347.6900 ANGLE = 3650.0085 DIHED = 5410.5152 1-4 NB = 1809.8775 1-4 EEL = 24452.3838 VDWAALS = 52763.8211 EELEC = -485489.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 161050.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318194.3448 EKtot = 78350.4123 EPtot = -396544.7571 BOND = 1379.7777 ANGLE = 3719.4443 DIHED = 5403.8293 1-4 NB = 1796.6216 1-4 EEL = 24366.6134 VDWAALS = 52485.8317 EELEC = -485696.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 161051.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318194.5941 EKtot = 78299.3439 EPtot = -396493.9379 BOND = 1377.3225 ANGLE = 3729.7109 DIHED = 5370.2554 1-4 NB = 1791.9373 1-4 EEL = 24451.1988 VDWAALS = 52374.3079 EELEC = -485588.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 161052.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318194.3011 EKtot = 78118.0120 EPtot = -396312.3130 BOND = 1418.8911 ANGLE = 3698.9014 DIHED = 5373.2146 1-4 NB = 1805.5979 1-4 EEL = 24429.6787 VDWAALS = 52767.1607 EELEC = -485805.7574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1838E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 161053.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318196.2615 EKtot = 78215.6919 EPtot = -396411.9534 BOND = 1374.2442 ANGLE = 3603.9134 DIHED = 5399.1908 1-4 NB = 1820.7670 1-4 EEL = 24457.4955 VDWAALS = 52114.8493 EELEC = -485182.4135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 161054.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318195.0569 EKtot = 78216.5177 EPtot = -396411.5746 BOND = 1354.5360 ANGLE = 3733.7593 DIHED = 5397.7223 1-4 NB = 1783.4212 1-4 EEL = 24396.6216 VDWAALS = 52328.6349 EELEC = -485406.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 161055.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318194.5218 EKtot = 77918.2060 EPtot = -396112.7277 BOND = 1406.9973 ANGLE = 3696.9691 DIHED = 5402.2876 1-4 NB = 1767.6622 1-4 EEL = 24419.8925 VDWAALS = 51984.8461 EELEC = -484791.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 161056.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318193.7675 EKtot = 77996.9638 EPtot = -396190.7313 BOND = 1403.0455 ANGLE = 3774.4032 DIHED = 5410.4766 1-4 NB = 1777.3128 1-4 EEL = 24438.5755 VDWAALS = 52860.4666 EELEC = -485855.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 161057.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318194.6387 EKtot = 78019.5914 EPtot = -396214.2302 BOND = 1429.7453 ANGLE = 3729.8893 DIHED = 5396.6590 1-4 NB = 1777.6492 1-4 EEL = 24394.9038 VDWAALS = 52161.7722 EELEC = -485104.8490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 161058.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318196.3838 EKtot = 78391.9105 EPtot = -396588.2943 BOND = 1433.1681 ANGLE = 3653.6848 DIHED = 5347.9689 1-4 NB = 1789.2649 1-4 EEL = 24450.0024 VDWAALS = 52115.7486 EELEC = -485378.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 161059.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318194.5995 EKtot = 78313.2192 EPtot = -396507.8187 BOND = 1386.8607 ANGLE = 3696.3360 DIHED = 5421.6544 1-4 NB = 1819.9817 1-4 EEL = 24445.4348 VDWAALS = 52780.7344 EELEC = -486058.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 161060.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318194.1885 EKtot = 77913.3435 EPtot = -396107.5320 BOND = 1454.3321 ANGLE = 3730.1806 DIHED = 5393.8291 1-4 NB = 1787.1035 1-4 EEL = 24410.1069 VDWAALS = 52905.1610 EELEC = -485788.2452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 161061.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318194.5585 EKtot = 78257.7103 EPtot = -396452.2688 BOND = 1416.9781 ANGLE = 3739.6038 DIHED = 5359.1726 1-4 NB = 1810.0919 1-4 EEL = 24425.5874 VDWAALS = 52653.6894 EELEC = -485857.3921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 161062.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318195.4741 EKtot = 78445.8676 EPtot = -396641.3417 BOND = 1431.3417 ANGLE = 3721.0187 DIHED = 5357.0164 1-4 NB = 1792.7288 1-4 EEL = 24337.6308 VDWAALS = 52096.2264 EELEC = -485377.3045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 161063.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318194.8134 EKtot = 78081.8182 EPtot = -396276.6316 BOND = 1431.4384 ANGLE = 3717.9947 DIHED = 5399.8690 1-4 NB = 1786.7227 1-4 EEL = 24404.6848 VDWAALS = 52181.0465 EELEC = -485198.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 161064.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318194.9662 EKtot = 78294.3778 EPtot = -396489.3440 BOND = 1405.3870 ANGLE = 3745.9328 DIHED = 5436.1722 1-4 NB = 1805.3854 1-4 EEL = 24361.5717 VDWAALS = 52364.8483 EELEC = -485608.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 161065.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318194.6925 EKtot = 77901.6938 EPtot = -396096.3863 BOND = 1410.4370 ANGLE = 3731.8154 DIHED = 5374.7082 1-4 NB = 1792.0794 1-4 EEL = 24410.3108 VDWAALS = 52527.3815 EELEC = -485343.1187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 161066.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318193.0205 EKtot = 78101.8033 EPtot = -396294.8239 BOND = 1454.0338 ANGLE = 3687.3630 DIHED = 5416.1507 1-4 NB = 1804.5579 1-4 EEL = 24376.5735 VDWAALS = 52301.0853 EELEC = -485334.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 161067.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318194.1586 EKtot = 77953.1643 EPtot = -396147.3229 BOND = 1385.6238 ANGLE = 3706.6503 DIHED = 5411.7093 1-4 NB = 1761.9458 1-4 EEL = 24362.5893 VDWAALS = 52132.6670 EELEC = -484908.5084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 161068.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318195.6826 EKtot = 78140.2341 EPtot = -396335.9167 BOND = 1390.3609 ANGLE = 3663.5353 DIHED = 5386.1565 1-4 NB = 1776.8894 1-4 EEL = 24421.9427 VDWAALS = 52263.1242 EELEC = -485237.9257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 161069.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318194.9641 EKtot = 78186.2912 EPtot = -396381.2554 BOND = 1389.1424 ANGLE = 3680.1910 DIHED = 5357.0075 1-4 NB = 1781.2072 1-4 EEL = 24342.7459 VDWAALS = 52105.0053 EELEC = -485036.5548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 161070.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318195.0189 EKtot = 78015.6403 EPtot = -396210.6593 BOND = 1379.9140 ANGLE = 3655.3418 DIHED = 5391.0754 1-4 NB = 1779.9582 1-4 EEL = 24363.6344 VDWAALS = 53182.0403 EELEC = -485962.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 161071.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318193.7744 EKtot = 78028.1907 EPtot = -396221.9651 BOND = 1386.9880 ANGLE = 3645.5295 DIHED = 5407.1631 1-4 NB = 1803.8549 1-4 EEL = 24461.5773 VDWAALS = 52049.4802 EELEC = -484976.5581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 161072.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318193.9653 EKtot = 77953.0070 EPtot = -396146.9723 BOND = 1381.6422 ANGLE = 3638.8972 DIHED = 5389.5518 1-4 NB = 1777.9934 1-4 EEL = 24421.5238 VDWAALS = 52376.6236 EELEC = -485133.2043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 161073.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318195.9728 EKtot = 78185.6381 EPtot = -396381.6109 BOND = 1457.2407 ANGLE = 3712.1208 DIHED = 5406.7749 1-4 NB = 1764.8252 1-4 EEL = 24404.4588 VDWAALS = 52231.4239 EELEC = -485358.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 161074.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318196.5614 EKtot = 78058.5218 EPtot = -396255.0831 BOND = 1379.1969 ANGLE = 3705.4781 DIHED = 5459.6234 1-4 NB = 1786.1507 1-4 EEL = 24359.1074 VDWAALS = 52687.7796 EELEC = -485632.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 161075.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318196.1835 EKtot = 78195.5065 EPtot = -396391.6900 BOND = 1371.2951 ANGLE = 3653.7742 DIHED = 5376.9564 1-4 NB = 1805.5578 1-4 EEL = 24410.7316 VDWAALS = 52842.8119 EELEC = -485852.8171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 161076.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318194.8602 EKtot = 78085.4620 EPtot = -396280.3221 BOND = 1359.9957 ANGLE = 3715.0781 DIHED = 5406.7247 1-4 NB = 1771.0024 1-4 EEL = 24430.5146 VDWAALS = 52804.7242 EELEC = -485768.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 161077.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318196.0559 EKtot = 78107.0896 EPtot = -396303.1456 BOND = 1419.9850 ANGLE = 3672.5192 DIHED = 5355.0713 1-4 NB = 1799.0117 1-4 EEL = 24401.6835 VDWAALS = 52033.8151 EELEC = -484985.2313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 161078.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318193.3329 EKtot = 77809.7085 EPtot = -396003.0414 BOND = 1408.1621 ANGLE = 3732.1922 DIHED = 5398.6536 1-4 NB = 1807.8644 1-4 EEL = 24431.4230 VDWAALS = 52024.0609 EELEC = -484805.3976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 161079.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318195.3827 EKtot = 78083.6764 EPtot = -396279.0591 BOND = 1394.5526 ANGLE = 3734.8641 DIHED = 5406.7494 1-4 NB = 1806.5422 1-4 EEL = 24404.5865 VDWAALS = 52320.3371 EELEC = -485346.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 161080.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318196.2072 EKtot = 77991.4712 EPtot = -396187.6784 BOND = 1391.8289 ANGLE = 3648.5448 DIHED = 5411.4111 1-4 NB = 1808.3156 1-4 EEL = 24380.4113 VDWAALS = 52340.0819 EELEC = -485168.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 161081.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318194.7210 EKtot = 78114.1419 EPtot = -396308.8630 BOND = 1409.5155 ANGLE = 3728.1035 DIHED = 5392.1638 1-4 NB = 1787.0570 1-4 EEL = 24404.2186 VDWAALS = 53062.1994 EELEC = -486092.1208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 161082.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318195.1302 EKtot = 78240.9375 EPtot = -396436.0678 BOND = 1426.0026 ANGLE = 3678.2058 DIHED = 5368.5179 1-4 NB = 1807.9763 1-4 EEL = 24376.0165 VDWAALS = 52383.2037 EELEC = -485475.9906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 161083.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318194.8123 EKtot = 77949.9866 EPtot = -396144.7989 BOND = 1405.2555 ANGLE = 3637.6951 DIHED = 5368.2567 1-4 NB = 1831.6730 1-4 EEL = 24391.8540 VDWAALS = 52386.8432 EELEC = -485166.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 161084.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318194.7973 EKtot = 78051.2641 EPtot = -396246.0614 BOND = 1398.0073 ANGLE = 3690.5761 DIHED = 5415.6123 1-4 NB = 1801.1529 1-4 EEL = 24420.9041 VDWAALS = 52273.4449 EELEC = -485245.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 161085.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318194.8285 EKtot = 78069.1044 EPtot = -396263.9329 BOND = 1413.9154 ANGLE = 3591.9048 DIHED = 5399.2288 1-4 NB = 1792.0501 1-4 EEL = 24402.7403 VDWAALS = 52508.4969 EELEC = -485372.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 161086.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318194.4261 EKtot = 77947.0963 EPtot = -396141.5223 BOND = 1464.8205 ANGLE = 3705.9649 DIHED = 5377.2297 1-4 NB = 1790.0611 1-4 EEL = 24375.3630 VDWAALS = 51951.7218 EELEC = -484806.6833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 161087.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318194.5975 EKtot = 77907.6784 EPtot = -396102.2759 BOND = 1447.2317 ANGLE = 3807.4938 DIHED = 5358.2012 1-4 NB = 1790.4124 1-4 EEL = 24387.7184 VDWAALS = 51854.1521 EELEC = -484747.4853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 161088.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318195.3789 EKtot = 77711.6179 EPtot = -395906.9968 BOND = 1400.1774 ANGLE = 3699.7549 DIHED = 5428.6904 1-4 NB = 1776.8575 1-4 EEL = 24379.3223 VDWAALS = 52755.5928 EELEC = -485347.3922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 161089.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318195.3827 EKtot = 78296.4978 EPtot = -396491.8805 BOND = 1369.6589 ANGLE = 3690.9618 DIHED = 5395.8251 1-4 NB = 1803.0264 1-4 EEL = 24388.0203 VDWAALS = 52461.7496 EELEC = -485601.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 161090.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318195.8298 EKtot = 78070.6569 EPtot = -396266.4867 BOND = 1367.1161 ANGLE = 3595.5875 DIHED = 5403.8938 1-4 NB = 1791.0462 1-4 EEL = 24450.4443 VDWAALS = 52798.5432 EELEC = -485673.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 161091.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318196.2288 EKtot = 77943.0605 EPtot = -396139.2893 BOND = 1384.4990 ANGLE = 3773.9981 DIHED = 5386.0615 1-4 NB = 1797.5500 1-4 EEL = 24412.1726 VDWAALS = 51773.0301 EELEC = -484666.6006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 161092.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318195.2488 EKtot = 78194.1846 EPtot = -396389.4334 BOND = 1373.0584 ANGLE = 3706.0159 DIHED = 5412.1016 1-4 NB = 1779.4758 1-4 EEL = 24367.1804 VDWAALS = 52239.1944 EELEC = -485266.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 161093.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318194.0638 EKtot = 77916.1077 EPtot = -396110.1715 BOND = 1401.6021 ANGLE = 3743.9262 DIHED = 5363.7235 1-4 NB = 1784.3543 1-4 EEL = 24432.9303 VDWAALS = 52355.8080 EELEC = -485192.5159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 161094.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318196.1252 EKtot = 77749.7313 EPtot = -395945.8565 BOND = 1402.3544 ANGLE = 3723.2399 DIHED = 5431.1317 1-4 NB = 1775.5541 1-4 EEL = 24409.6987 VDWAALS = 52232.0380 EELEC = -484919.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 161095.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.0552 EKtot = 77980.4090 EPtot = -396175.4642 BOND = 1397.6618 ANGLE = 3741.8248 DIHED = 5347.8238 1-4 NB = 1746.5373 1-4 EEL = 24429.4008 VDWAALS = 52369.3727 EELEC = -485208.0855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 161096.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318195.6580 EKtot = 78087.6633 EPtot = -396283.3212 BOND = 1389.0302 ANGLE = 3772.9909 DIHED = 5383.3006 1-4 NB = 1792.0029 1-4 EEL = 24342.9287 VDWAALS = 52255.4551 EELEC = -485219.0296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 161097.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318196.2732 EKtot = 77933.3316 EPtot = -396129.6048 BOND = 1392.1667 ANGLE = 3705.9592 DIHED = 5350.7649 1-4 NB = 1784.5381 1-4 EEL = 24364.8595 VDWAALS = 52863.5501 EELEC = -485591.4432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 161098.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318195.5516 EKtot = 78092.9391 EPtot = -396288.4907 BOND = 1414.0324 ANGLE = 3722.0167 DIHED = 5384.6906 1-4 NB = 1775.6439 1-4 EEL = 24409.3650 VDWAALS = 52161.1227 EELEC = -485155.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 161099.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318194.3769 EKtot = 77986.5502 EPtot = -396180.9271 BOND = 1395.3027 ANGLE = 3741.5656 DIHED = 5385.0481 1-4 NB = 1789.6600 1-4 EEL = 24400.6327 VDWAALS = 52991.0542 EELEC = -485884.1904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 161100.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318197.2826 EKtot = 78001.0835 EPtot = -396198.3660 BOND = 1434.9439 ANGLE = 3706.1189 DIHED = 5420.0350 1-4 NB = 1795.1948 1-4 EEL = 24361.0542 VDWAALS = 51841.1183 EELEC = -484756.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 161101.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318195.4318 EKtot = 78030.7251 EPtot = -396226.1569 BOND = 1412.0782 ANGLE = 3668.5532 DIHED = 5390.5054 1-4 NB = 1775.3998 1-4 EEL = 24379.1327 VDWAALS = 52478.7565 EELEC = -485330.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 161102.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318196.1515 EKtot = 78077.5183 EPtot = -396273.6699 BOND = 1373.4387 ANGLE = 3724.4383 DIHED = 5419.1128 1-4 NB = 1790.9701 1-4 EEL = 24430.1110 VDWAALS = 52706.3842 EELEC = -485718.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7284E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 161103.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318194.3354 EKtot = 78009.3104 EPtot = -396203.6458 BOND = 1404.7485 ANGLE = 3805.3917 DIHED = 5402.9641 1-4 NB = 1778.4623 1-4 EEL = 24306.3280 VDWAALS = 52803.4304 EELEC = -485704.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 161104.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318194.5498 EKtot = 78125.4394 EPtot = -396319.9892 BOND = 1401.1930 ANGLE = 3693.9398 DIHED = 5431.9097 1-4 NB = 1774.4660 1-4 EEL = 24427.1954 VDWAALS = 52538.1271 EELEC = -485586.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 161105.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318195.8617 EKtot = 78056.0139 EPtot = -396251.8756 BOND = 1352.5049 ANGLE = 3742.4463 DIHED = 5373.4982 1-4 NB = 1785.4262 1-4 EEL = 24306.2972 VDWAALS = 53208.2011 EELEC = -486020.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 161106.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318194.4160 EKtot = 78037.5210 EPtot = -396231.9369 BOND = 1387.8339 ANGLE = 3766.8117 DIHED = 5444.4492 1-4 NB = 1802.0201 1-4 EEL = 24417.0640 VDWAALS = 52654.8339 EELEC = -485704.9497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 161107.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318193.9054 EKtot = 77867.4880 EPtot = -396061.3934 BOND = 1378.2702 ANGLE = 3751.4322 DIHED = 5393.1718 1-4 NB = 1822.9349 1-4 EEL = 24412.9013 VDWAALS = 52238.1391 EELEC = -485058.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 161108.000 TEMP(K) = 300.38 PRESS = 0.0 Etot = -318196.1294 EKtot = 77796.6951 EPtot = -395992.8245 BOND = 1382.2216 ANGLE = 3717.6303 DIHED = 5399.1379 1-4 NB = 1771.6521 1-4 EEL = 24336.3481 VDWAALS = 52476.0383 EELEC = -485075.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6184E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 161109.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318195.0243 EKtot = 78051.9698 EPtot = -396246.9941 BOND = 1432.4779 ANGLE = 3676.8472 DIHED = 5444.6561 1-4 NB = 1754.1570 1-4 EEL = 24336.1715 VDWAALS = 52480.9398 EELEC = -485372.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 161110.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318194.9609 EKtot = 77807.1698 EPtot = -396002.1308 BOND = 1346.1727 ANGLE = 3743.3132 DIHED = 5409.0804 1-4 NB = 1749.0381 1-4 EEL = 24374.6884 VDWAALS = 51909.5226 EELEC = -484533.9462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 161111.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318195.2445 EKtot = 78123.5715 EPtot = -396318.8160 BOND = 1345.5625 ANGLE = 3683.5895 DIHED = 5401.7158 1-4 NB = 1816.2612 1-4 EEL = 24426.2130 VDWAALS = 52490.9229 EELEC = -485483.0810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 161112.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318196.8067 EKtot = 78370.9094 EPtot = -396567.7161 BOND = 1443.9787 ANGLE = 3643.9084 DIHED = 5419.0035 1-4 NB = 1748.5205 1-4 EEL = 24414.0600 VDWAALS = 52168.9088 EELEC = -485406.0959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 161113.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318194.9596 EKtot = 78107.9792 EPtot = -396302.9389 BOND = 1401.0515 ANGLE = 3769.6136 DIHED = 5374.7860 1-4 NB = 1794.3679 1-4 EEL = 24369.0144 VDWAALS = 52471.6408 EELEC = -485483.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 161114.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318195.5322 EKtot = 78216.3885 EPtot = -396411.9207 BOND = 1421.0931 ANGLE = 3636.0942 DIHED = 5395.5242 1-4 NB = 1796.0065 1-4 EEL = 24366.9585 VDWAALS = 52839.3278 EELEC = -485866.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 161115.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318195.4240 EKtot = 78415.4797 EPtot = -396610.9037 BOND = 1369.0727 ANGLE = 3666.5442 DIHED = 5369.5766 1-4 NB = 1813.3709 1-4 EEL = 24425.2351 VDWAALS = 52692.3037 EELEC = -485947.0070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 161116.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318193.8623 EKtot = 78079.8570 EPtot = -396273.7193 BOND = 1396.5857 ANGLE = 3677.2791 DIHED = 5394.4932 1-4 NB = 1811.6104 1-4 EEL = 24354.4359 VDWAALS = 52634.8545 EELEC = -485542.9781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 161117.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318195.9146 EKtot = 78024.7602 EPtot = -396220.6748 BOND = 1363.7165 ANGLE = 3695.3456 DIHED = 5422.3300 1-4 NB = 1807.7482 1-4 EEL = 24379.3528 VDWAALS = 52151.5008 EELEC = -485040.6686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 161118.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318194.8305 EKtot = 78215.8114 EPtot = -396410.6419 BOND = 1402.9555 ANGLE = 3638.4545 DIHED = 5392.5339 1-4 NB = 1785.7977 1-4 EEL = 24390.4121 VDWAALS = 52528.9744 EELEC = -485549.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 161119.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318195.9519 EKtot = 78301.5821 EPtot = -396497.5340 BOND = 1402.9853 ANGLE = 3711.3476 DIHED = 5349.4596 1-4 NB = 1801.2781 1-4 EEL = 24426.1144 VDWAALS = 52765.5930 EELEC = -485954.3121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 161120.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318194.0571 EKtot = 77836.1161 EPtot = -396030.1731 BOND = 1398.6685 ANGLE = 3674.5390 DIHED = 5372.2341 1-4 NB = 1833.3786 1-4 EEL = 24449.8235 VDWAALS = 52285.3804 EELEC = -485044.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 161121.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318194.1308 EKtot = 78192.4399 EPtot = -396386.5707 BOND = 1397.6034 ANGLE = 3687.4495 DIHED = 5399.9744 1-4 NB = 1767.4759 1-4 EEL = 24384.7591 VDWAALS = 52024.9738 EELEC = -485048.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 161122.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318194.3458 EKtot = 78101.4509 EPtot = -396295.7967 BOND = 1443.2365 ANGLE = 3639.9896 DIHED = 5400.0428 1-4 NB = 1815.7874 1-4 EEL = 24380.6783 VDWAALS = 52828.8323 EELEC = -485804.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 161123.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318193.9855 EKtot = 77932.4858 EPtot = -396126.4712 BOND = 1407.6343 ANGLE = 3831.5587 DIHED = 5402.3117 1-4 NB = 1772.6188 1-4 EEL = 24382.7995 VDWAALS = 52776.1722 EELEC = -485699.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3757E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 161124.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318195.4927 EKtot = 77935.1275 EPtot = -396130.6202 BOND = 1398.4946 ANGLE = 3693.1672 DIHED = 5395.5366 1-4 NB = 1808.4912 1-4 EEL = 24482.7471 VDWAALS = 52687.5861 EELEC = -485596.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 161125.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318194.5465 EKtot = 78064.6648 EPtot = -396259.2113 BOND = 1378.0522 ANGLE = 3715.1484 DIHED = 5417.9483 1-4 NB = 1789.9212 1-4 EEL = 24441.7625 VDWAALS = 52510.3249 EELEC = -485512.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 161126.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318195.7135 EKtot = 78396.5417 EPtot = -396592.2552 BOND = 1323.9242 ANGLE = 3815.1532 DIHED = 5405.8950 1-4 NB = 1802.9657 1-4 EEL = 24415.4330 VDWAALS = 52219.4136 EELEC = -485575.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 161127.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318194.3353 EKtot = 77737.8266 EPtot = -395932.1619 BOND = 1419.6252 ANGLE = 3734.7471 DIHED = 5363.9341 1-4 NB = 1793.4163 1-4 EEL = 24458.4518 VDWAALS = 52461.0856 EELEC = -485163.4220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 161128.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318194.7458 EKtot = 77845.2058 EPtot = -396039.9516 BOND = 1349.7003 ANGLE = 3761.1191 DIHED = 5400.0552 1-4 NB = 1795.9590 1-4 EEL = 24364.8415 VDWAALS = 51956.0183 EELEC = -484667.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 161129.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318194.5311 EKtot = 77926.6608 EPtot = -396121.1919 BOND = 1422.2198 ANGLE = 3654.2961 DIHED = 5397.5754 1-4 NB = 1780.3686 1-4 EEL = 24455.1581 VDWAALS = 51957.4892 EELEC = -484788.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 161130.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318195.3753 EKtot = 77897.8927 EPtot = -396093.2680 BOND = 1375.5493 ANGLE = 3739.0901 DIHED = 5385.5216 1-4 NB = 1773.5148 1-4 EEL = 24356.0773 VDWAALS = 52377.7669 EELEC = -485100.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 161131.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318196.7715 EKtot = 78194.3480 EPtot = -396391.1195 BOND = 1399.0633 ANGLE = 3611.4669 DIHED = 5352.5824 1-4 NB = 1782.6229 1-4 EEL = 24403.3230 VDWAALS = 52822.6322 EELEC = -485762.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 161132.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318194.2825 EKtot = 77942.8624 EPtot = -396137.1449 BOND = 1434.2646 ANGLE = 3746.3201 DIHED = 5394.0622 1-4 NB = 1782.0158 1-4 EEL = 24413.9152 VDWAALS = 52585.7945 EELEC = -485493.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 161133.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318195.4804 EKtot = 77812.6656 EPtot = -396008.1460 BOND = 1379.7093 ANGLE = 3782.3491 DIHED = 5374.9840 1-4 NB = 1793.0740 1-4 EEL = 24401.1122 VDWAALS = 52230.0382 EELEC = -484969.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 161134.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318195.0861 EKtot = 77989.4974 EPtot = -396184.5836 BOND = 1409.7006 ANGLE = 3755.4650 DIHED = 5368.2099 1-4 NB = 1772.2663 1-4 EEL = 24347.0800 VDWAALS = 52402.5017 EELEC = -485239.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 161135.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318196.7029 EKtot = 78049.1584 EPtot = -396245.8614 BOND = 1369.1671 ANGLE = 3729.9784 DIHED = 5361.1349 1-4 NB = 1776.1434 1-4 EEL = 24474.4324 VDWAALS = 51948.4214 EELEC = -484905.1389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 161136.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318195.9736 EKtot = 78211.2307 EPtot = -396407.2043 BOND = 1402.6598 ANGLE = 3643.5810 DIHED = 5374.0303 1-4 NB = 1767.4932 1-4 EEL = 24416.1752 VDWAALS = 52167.5509 EELEC = -485178.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 161137.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318193.7524 EKtot = 77682.7815 EPtot = -395876.5339 BOND = 1410.7322 ANGLE = 3760.5833 DIHED = 5394.9735 1-4 NB = 1773.3896 1-4 EEL = 24367.2346 VDWAALS = 52731.4920 EELEC = -485314.9392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 161138.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.3151 EKtot = 78000.1043 EPtot = -396195.4194 BOND = 1404.9199 ANGLE = 3760.5152 DIHED = 5356.2690 1-4 NB = 1773.9615 1-4 EEL = 24452.7523 VDWAALS = 52662.0454 EELEC = -485605.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 161139.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318194.7912 EKtot = 78019.0796 EPtot = -396213.8707 BOND = 1388.3287 ANGLE = 3683.4874 DIHED = 5412.7040 1-4 NB = 1779.9142 1-4 EEL = 24352.5823 VDWAALS = 52725.2745 EELEC = -485556.1619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 161140.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318195.4476 EKtot = 78145.2071 EPtot = -396340.6547 BOND = 1385.3552 ANGLE = 3699.4381 DIHED = 5399.1923 1-4 NB = 1782.9825 1-4 EEL = 24326.0534 VDWAALS = 52543.3296 EELEC = -485477.0059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 161141.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318195.6083 EKtot = 78141.5249 EPtot = -396337.1332 BOND = 1427.5261 ANGLE = 3705.9825 DIHED = 5379.6629 1-4 NB = 1752.9551 1-4 EEL = 24404.2040 VDWAALS = 52575.9335 EELEC = -485583.3973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 161142.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318195.2641 EKtot = 78410.2730 EPtot = -396605.5371 BOND = 1344.8701 ANGLE = 3680.3400 DIHED = 5416.3894 1-4 NB = 1808.3330 1-4 EEL = 24442.0000 VDWAALS = 52483.1540 EELEC = -485780.6236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 161143.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318195.0452 EKtot = 78097.8053 EPtot = -396292.8505 BOND = 1406.9037 ANGLE = 3654.9773 DIHED = 5367.9626 1-4 NB = 1781.7277 1-4 EEL = 24423.5373 VDWAALS = 52105.1669 EELEC = -485033.1259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 161144.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318196.7385 EKtot = 78022.9990 EPtot = -396219.7375 BOND = 1396.2209 ANGLE = 3728.3373 DIHED = 5382.4964 1-4 NB = 1769.2668 1-4 EEL = 24375.4221 VDWAALS = 52139.7994 EELEC = -485011.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 161145.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318194.2611 EKtot = 78159.3323 EPtot = -396353.5935 BOND = 1485.1376 ANGLE = 3683.2735 DIHED = 5368.5613 1-4 NB = 1767.8630 1-4 EEL = 24397.9037 VDWAALS = 52151.5237 EELEC = -485207.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 161146.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318196.3197 EKtot = 78213.9776 EPtot = -396410.2973 BOND = 1383.8743 ANGLE = 3720.6418 DIHED = 5444.1571 1-4 NB = 1761.0937 1-4 EEL = 24339.3382 VDWAALS = 52825.4214 EELEC = -485884.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 161147.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318195.9420 EKtot = 78028.2748 EPtot = -396224.2169 BOND = 1411.9905 ANGLE = 3760.6788 DIHED = 5363.5900 1-4 NB = 1762.9790 1-4 EEL = 24361.4942 VDWAALS = 52468.9415 EELEC = -485353.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 161148.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318193.6725 EKtot = 77942.1619 EPtot = -396135.8344 BOND = 1416.2699 ANGLE = 3806.0982 DIHED = 5375.6614 1-4 NB = 1788.1602 1-4 EEL = 24374.3868 VDWAALS = 52309.2313 EELEC = -485205.6421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 161149.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318195.5466 EKtot = 78311.0632 EPtot = -396506.6097 BOND = 1400.4112 ANGLE = 3733.1991 DIHED = 5432.6422 1-4 NB = 1799.2134 1-4 EEL = 24346.4072 VDWAALS = 52810.1456 EELEC = -486028.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 161150.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318194.4569 EKtot = 78024.7240 EPtot = -396219.1809 BOND = 1403.0041 ANGLE = 3691.9506 DIHED = 5403.4997 1-4 NB = 1792.2626 1-4 EEL = 24378.9805 VDWAALS = 52442.0127 EELEC = -485330.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 161151.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318193.7703 EKtot = 78219.1970 EPtot = -396412.9672 BOND = 1406.2082 ANGLE = 3721.8973 DIHED = 5386.9019 1-4 NB = 1795.2471 1-4 EEL = 24328.4988 VDWAALS = 52254.5642 EELEC = -485306.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 161152.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318195.5113 EKtot = 78231.1612 EPtot = -396426.6725 BOND = 1347.2997 ANGLE = 3677.5253 DIHED = 5414.6760 1-4 NB = 1806.4450 1-4 EEL = 24408.4300 VDWAALS = 52838.5003 EELEC = -485919.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 161153.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318194.3628 EKtot = 78042.0772 EPtot = -396236.4399 BOND = 1410.1130 ANGLE = 3767.2770 DIHED = 5411.1154 1-4 NB = 1752.6789 1-4 EEL = 24370.6084 VDWAALS = 52961.2488 EELEC = -485909.4815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 161154.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318193.9462 EKtot = 78076.6860 EPtot = -396270.6322 BOND = 1357.6727 ANGLE = 3701.9965 DIHED = 5408.5643 1-4 NB = 1797.5942 1-4 EEL = 24381.2781 VDWAALS = 53037.6648 EELEC = -485955.4029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 161155.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318194.4400 EKtot = 78038.4102 EPtot = -396232.8503 BOND = 1391.4771 ANGLE = 3726.0598 DIHED = 5400.4622 1-4 NB = 1765.2216 1-4 EEL = 24324.2986 VDWAALS = 52587.5224 EELEC = -485427.8920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 161156.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318195.8352 EKtot = 78247.1739 EPtot = -396443.0091 BOND = 1367.4617 ANGLE = 3720.2713 DIHED = 5346.5966 1-4 NB = 1773.5168 1-4 EEL = 24402.9021 VDWAALS = 52625.2075 EELEC = -485678.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 161157.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318196.1273 EKtot = 78447.6352 EPtot = -396643.7625 BOND = 1373.1697 ANGLE = 3703.8779 DIHED = 5408.9278 1-4 NB = 1808.7693 1-4 EEL = 24357.4114 VDWAALS = 52879.4401 EELEC = -486175.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 161158.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318194.0948 EKtot = 78363.3184 EPtot = -396557.4132 BOND = 1352.3767 ANGLE = 3698.7668 DIHED = 5375.0250 1-4 NB = 1800.7605 1-4 EEL = 24384.9487 VDWAALS = 52813.9558 EELEC = -485983.2467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 161159.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318196.9739 EKtot = 78042.5898 EPtot = -396239.5637 BOND = 1343.9883 ANGLE = 3707.3710 DIHED = 5407.8723 1-4 NB = 1780.6226 1-4 EEL = 24443.5200 VDWAALS = 52289.0881 EELEC = -485212.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 161160.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318195.1804 EKtot = 78087.4260 EPtot = -396282.6064 BOND = 1422.6841 ANGLE = 3693.2550 DIHED = 5414.6451 1-4 NB = 1760.2857 1-4 EEL = 24345.2109 VDWAALS = 52294.2934 EELEC = -485212.9805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 161161.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318194.4521 EKtot = 77724.8643 EPtot = -395919.3164 BOND = 1426.1423 ANGLE = 3801.1000 DIHED = 5404.8513 1-4 NB = 1796.2791 1-4 EEL = 24308.9906 VDWAALS = 52828.7436 EELEC = -485485.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 161162.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318194.3078 EKtot = 78416.6678 EPtot = -396610.9756 BOND = 1427.5693 ANGLE = 3768.3234 DIHED = 5410.5843 1-4 NB = 1748.8193 1-4 EEL = 24339.6685 VDWAALS = 51914.0886 EELEC = -485220.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 161163.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318193.1894 EKtot = 78135.4780 EPtot = -396328.6674 BOND = 1437.5776 ANGLE = 3707.3910 DIHED = 5389.7071 1-4 NB = 1805.4967 1-4 EEL = 24362.5298 VDWAALS = 52633.8047 EELEC = -485665.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 161164.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318194.6167 EKtot = 78247.0641 EPtot = -396441.6808 BOND = 1418.5360 ANGLE = 3701.5562 DIHED = 5372.3734 1-4 NB = 1799.9631 1-4 EEL = 24337.0189 VDWAALS = 52874.9653 EELEC = -485946.0937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 161165.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318195.1030 EKtot = 78099.1182 EPtot = -396294.2212 BOND = 1411.2735 ANGLE = 3700.5121 DIHED = 5373.5180 1-4 NB = 1804.7654 1-4 EEL = 24412.5881 VDWAALS = 52422.4524 EELEC = -485419.3307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 161166.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318196.3367 EKtot = 78132.9781 EPtot = -396329.3148 BOND = 1372.3077 ANGLE = 3635.6769 DIHED = 5413.2843 1-4 NB = 1798.8451 1-4 EEL = 24434.3866 VDWAALS = 52476.2401 EELEC = -485460.0555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 161167.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318194.4286 EKtot = 78281.6612 EPtot = -396476.0898 BOND = 1409.0951 ANGLE = 3728.9528 DIHED = 5383.1609 1-4 NB = 1781.7401 1-4 EEL = 24461.2403 VDWAALS = 52489.1724 EELEC = -485729.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8162E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 161168.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318194.3915 EKtot = 77932.8804 EPtot = -396127.2719 BOND = 1366.0300 ANGLE = 3724.4078 DIHED = 5362.3443 1-4 NB = 1799.4501 1-4 EEL = 24403.8892 VDWAALS = 52002.0578 EELEC = -484785.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 161169.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318195.3486 EKtot = 78027.9549 EPtot = -396223.3035 BOND = 1397.7534 ANGLE = 3721.0654 DIHED = 5390.5238 1-4 NB = 1808.8330 1-4 EEL = 24449.7362 VDWAALS = 52537.0853 EELEC = -485528.3008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 161170.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318192.7543 EKtot = 77988.8933 EPtot = -396181.6477 BOND = 1427.3143 ANGLE = 3747.4265 DIHED = 5387.9739 1-4 NB = 1779.4272 1-4 EEL = 24376.5094 VDWAALS = 52720.6182 EELEC = -485620.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 161171.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318193.7617 EKtot = 77822.6373 EPtot = -396016.3990 BOND = 1444.7215 ANGLE = 3751.5013 DIHED = 5412.6898 1-4 NB = 1800.4742 1-4 EEL = 24321.4953 VDWAALS = 51969.1382 EELEC = -484716.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 161172.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318194.4045 EKtot = 78135.9312 EPtot = -396330.3357 BOND = 1387.9426 ANGLE = 3647.4103 DIHED = 5397.0774 1-4 NB = 1815.9378 1-4 EEL = 24371.8934 VDWAALS = 52612.4875 EELEC = -485563.0847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 161173.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318195.9250 EKtot = 77887.8660 EPtot = -396083.7910 BOND = 1363.8992 ANGLE = 3610.4037 DIHED = 5398.7982 1-4 NB = 1788.1557 1-4 EEL = 24321.8735 VDWAALS = 52407.5581 EELEC = -484974.4793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 161174.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318196.9303 EKtot = 78415.6734 EPtot = -396612.6037 BOND = 1355.0020 ANGLE = 3672.3545 DIHED = 5366.2272 1-4 NB = 1764.2706 1-4 EEL = 24396.7738 VDWAALS = 52279.6562 EELEC = -485446.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 161175.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318194.3558 EKtot = 78084.6572 EPtot = -396279.0130 BOND = 1365.1821 ANGLE = 3766.9432 DIHED = 5427.3863 1-4 NB = 1771.3658 1-4 EEL = 24419.8366 VDWAALS = 52501.7480 EELEC = -485531.4750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 161176.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318194.5785 EKtot = 77994.1774 EPtot = -396188.7559 BOND = 1347.2752 ANGLE = 3721.3806 DIHED = 5403.9907 1-4 NB = 1785.8521 1-4 EEL = 24389.8992 VDWAALS = 52710.6498 EELEC = -485547.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 161177.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318194.7968 EKtot = 78012.0039 EPtot = -396206.8007 BOND = 1355.6317 ANGLE = 3780.9705 DIHED = 5379.9800 1-4 NB = 1792.1710 1-4 EEL = 24332.4978 VDWAALS = 52068.9535 EELEC = -484917.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 161178.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318195.6679 EKtot = 77965.0139 EPtot = -396160.6817 BOND = 1390.1109 ANGLE = 3685.7220 DIHED = 5396.0973 1-4 NB = 1784.7405 1-4 EEL = 24303.6244 VDWAALS = 52583.5058 EELEC = -485304.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 161179.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318194.2226 EKtot = 77993.8157 EPtot = -396188.0383 BOND = 1409.4773 ANGLE = 3742.1095 DIHED = 5384.0439 1-4 NB = 1765.9998 1-4 EEL = 24352.3521 VDWAALS = 52382.1412 EELEC = -485224.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 161180.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318195.3853 EKtot = 78212.5531 EPtot = -396407.9385 BOND = 1374.9687 ANGLE = 3647.0636 DIHED = 5371.9902 1-4 NB = 1829.1004 1-4 EEL = 24449.7163 VDWAALS = 52568.6531 EELEC = -485649.4307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 161181.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318195.8552 EKtot = 78182.5333 EPtot = -396378.3885 BOND = 1415.3861 ANGLE = 3623.8958 DIHED = 5376.8095 1-4 NB = 1787.9391 1-4 EEL = 24348.7435 VDWAALS = 52124.9077 EELEC = -485056.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 161182.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318195.3555 EKtot = 78045.3064 EPtot = -396240.6619 BOND = 1362.3147 ANGLE = 3633.6268 DIHED = 5335.9397 1-4 NB = 1763.0839 1-4 EEL = 24340.6822 VDWAALS = 52018.3599 EELEC = -484694.6692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 161183.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318195.6280 EKtot = 78487.3512 EPtot = -396682.9792 BOND = 1413.0799 ANGLE = 3633.6845 DIHED = 5342.1048 1-4 NB = 1785.2275 1-4 EEL = 24412.5255 VDWAALS = 52463.3991 EELEC = -485733.0005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 161184.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318196.8982 EKtot = 78136.9849 EPtot = -396333.8831 BOND = 1341.7973 ANGLE = 3648.5519 DIHED = 5360.2594 1-4 NB = 1789.3182 1-4 EEL = 24406.7561 VDWAALS = 52738.7416 EELEC = -485619.3076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2924E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 161185.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318195.5232 EKtot = 78208.9408 EPtot = -396404.4640 BOND = 1359.6620 ANGLE = 3727.6297 DIHED = 5388.4574 1-4 NB = 1784.8747 1-4 EEL = 24309.3675 VDWAALS = 52137.5835 EELEC = -485112.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 161186.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318196.0478 EKtot = 78258.9819 EPtot = -396455.0296 BOND = 1368.6610 ANGLE = 3636.8939 DIHED = 5358.3494 1-4 NB = 1805.0340 1-4 EEL = 24367.9388 VDWAALS = 52232.4869 EELEC = -485224.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 161187.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318194.4502 EKtot = 78092.8596 EPtot = -396287.3098 BOND = 1434.1076 ANGLE = 3654.7509 DIHED = 5390.5992 1-4 NB = 1786.4182 1-4 EEL = 24419.2241 VDWAALS = 52216.3510 EELEC = -485188.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 161188.000 TEMP(K) = 300.04 PRESS = 0.0 Etot = -318195.3306 EKtot = 77707.3025 EPtot = -395902.6332 BOND = 1393.2064 ANGLE = 3647.0412 DIHED = 5400.7774 1-4 NB = 1780.7002 1-4 EEL = 24357.0280 VDWAALS = 51936.9268 EELEC = -484418.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 161189.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318194.7900 EKtot = 77991.0223 EPtot = -396185.8123 BOND = 1351.6309 ANGLE = 3732.1819 DIHED = 5390.4629 1-4 NB = 1768.7287 1-4 EEL = 24442.4193 VDWAALS = 52346.7990 EELEC = -485218.0351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 161190.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318194.7011 EKtot = 77852.5359 EPtot = -396047.2369 BOND = 1394.6484 ANGLE = 3662.9558 DIHED = 5387.4307 1-4 NB = 1821.8148 1-4 EEL = 24414.4669 VDWAALS = 52440.0013 EELEC = -485168.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 161191.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318196.8940 EKtot = 78155.9149 EPtot = -396352.8089 BOND = 1454.2719 ANGLE = 3640.4843 DIHED = 5374.6101 1-4 NB = 1783.3108 1-4 EEL = 24373.2707 VDWAALS = 52543.8512 EELEC = -485522.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 161192.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318197.4829 EKtot = 78097.1151 EPtot = -396294.5980 BOND = 1383.4896 ANGLE = 3714.4525 DIHED = 5386.6751 1-4 NB = 1796.6598 1-4 EEL = 24387.7692 VDWAALS = 52752.5840 EELEC = -485716.2282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 161193.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318196.1221 EKtot = 78236.7088 EPtot = -396432.8309 BOND = 1363.7836 ANGLE = 3702.6911 DIHED = 5367.2324 1-4 NB = 1770.3730 1-4 EEL = 24327.7892 VDWAALS = 52429.9853 EELEC = -485394.6853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 161194.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318195.8515 EKtot = 78360.6547 EPtot = -396556.5062 BOND = 1377.1678 ANGLE = 3715.4667 DIHED = 5380.2328 1-4 NB = 1783.7610 1-4 EEL = 24376.3501 VDWAALS = 51869.2701 EELEC = -485058.7548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 161195.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318195.3205 EKtot = 78165.1730 EPtot = -396360.4935 BOND = 1399.0877 ANGLE = 3744.2069 DIHED = 5397.3773 1-4 NB = 1780.6934 1-4 EEL = 24327.6850 VDWAALS = 52835.7973 EELEC = -485845.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 161196.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318195.3409 EKtot = 77896.8301 EPtot = -396092.1710 BOND = 1431.3651 ANGLE = 3711.3819 DIHED = 5332.6114 1-4 NB = 1798.2756 1-4 EEL = 24350.8805 VDWAALS = 52619.1766 EELEC = -485335.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 161197.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318195.7436 EKtot = 78252.6010 EPtot = -396448.3445 BOND = 1379.5668 ANGLE = 3722.7336 DIHED = 5418.9988 1-4 NB = 1796.5837 1-4 EEL = 24459.0177 VDWAALS = 52798.1364 EELEC = -486023.3815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 161198.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318193.7670 EKtot = 77841.5007 EPtot = -396035.2678 BOND = 1390.8044 ANGLE = 3748.9745 DIHED = 5406.7228 1-4 NB = 1758.0639 1-4 EEL = 24342.6464 VDWAALS = 52009.7397 EELEC = -484692.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 161199.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318195.7420 EKtot = 78120.3179 EPtot = -396316.0599 BOND = 1377.5936 ANGLE = 3654.9023 DIHED = 5413.4855 1-4 NB = 1800.7295 1-4 EEL = 24294.8756 VDWAALS = 52315.6308 EELEC = -485173.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 161200.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318195.7587 EKtot = 78290.4075 EPtot = -396486.1662 BOND = 1446.9681 ANGLE = 3694.6395 DIHED = 5369.4029 1-4 NB = 1788.6718 1-4 EEL = 24430.9294 VDWAALS = 51862.3459 EELEC = -485079.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 161201.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318195.7673 EKtot = 78034.3149 EPtot = -396230.0823 BOND = 1412.5063 ANGLE = 3690.1467 DIHED = 5401.4851 1-4 NB = 1774.5095 1-4 EEL = 24393.7463 VDWAALS = 51845.5224 EELEC = -484747.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7792E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 161202.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318195.9754 EKtot = 78009.1670 EPtot = -396205.1425 BOND = 1398.0319 ANGLE = 3724.7376 DIHED = 5381.8694 1-4 NB = 1755.5802 1-4 EEL = 24313.9043 VDWAALS = 52734.6349 EELEC = -485513.9008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 161203.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318196.4266 EKtot = 78308.7624 EPtot = -396505.1889 BOND = 1381.7956 ANGLE = 3665.9362 DIHED = 5390.0014 1-4 NB = 1797.5679 1-4 EEL = 24457.3200 VDWAALS = 53187.5242 EELEC = -486385.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 161204.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318194.6523 EKtot = 78031.9511 EPtot = -396226.6034 BOND = 1391.7993 ANGLE = 3759.0954 DIHED = 5397.7264 1-4 NB = 1782.8583 1-4 EEL = 24383.0566 VDWAALS = 52292.8827 EELEC = -485234.0223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 161205.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318193.8624 EKtot = 78037.6989 EPtot = -396231.5613 BOND = 1372.2493 ANGLE = 3786.1917 DIHED = 5402.1669 1-4 NB = 1797.7752 1-4 EEL = 24383.1049 VDWAALS = 52829.3834 EELEC = -485802.4327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 161206.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318196.0890 EKtot = 77999.6870 EPtot = -396195.7760 BOND = 1433.8300 ANGLE = 3764.5283 DIHED = 5403.4801 1-4 NB = 1781.6469 1-4 EEL = 24329.2096 VDWAALS = 52282.1591 EELEC = -485190.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 161207.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318196.4352 EKtot = 78411.2025 EPtot = -396607.6377 BOND = 1393.6328 ANGLE = 3753.3309 DIHED = 5374.4927 1-4 NB = 1789.7993 1-4 EEL = 24441.7848 VDWAALS = 53161.9702 EELEC = -486522.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9895E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 161208.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318195.5231 EKtot = 78433.3126 EPtot = -396628.8357 BOND = 1393.9721 ANGLE = 3666.6321 DIHED = 5407.4988 1-4 NB = 1784.4888 1-4 EEL = 24397.5814 VDWAALS = 52321.7540 EELEC = -485600.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7743E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 161209.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318193.9860 EKtot = 78122.5152 EPtot = -396316.5012 BOND = 1397.0322 ANGLE = 3712.5667 DIHED = 5412.4778 1-4 NB = 1802.9590 1-4 EEL = 24405.2106 VDWAALS = 52338.1407 EELEC = -485384.8881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 161210.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318194.0259 EKtot = 78123.8924 EPtot = -396317.9183 BOND = 1417.5714 ANGLE = 3790.2002 DIHED = 5370.2272 1-4 NB = 1817.4214 1-4 EEL = 24455.6135 VDWAALS = 52749.8724 EELEC = -485918.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 161211.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318195.3301 EKtot = 78032.0465 EPtot = -396227.3766 BOND = 1417.0796 ANGLE = 3667.7776 DIHED = 5381.0964 1-4 NB = 1778.5158 1-4 EEL = 24376.2486 VDWAALS = 52572.6123 EELEC = -485420.7069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 161212.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318194.6769 EKtot = 78028.2195 EPtot = -396222.8963 BOND = 1381.8029 ANGLE = 3751.7968 DIHED = 5394.8393 1-4 NB = 1795.9531 1-4 EEL = 24384.9999 VDWAALS = 52690.6653 EELEC = -485622.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 161213.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318195.9463 EKtot = 78168.3597 EPtot = -396364.3061 BOND = 1394.4949 ANGLE = 3644.4358 DIHED = 5404.3867 1-4 NB = 1787.8183 1-4 EEL = 24408.3834 VDWAALS = 52047.8529 EELEC = -485051.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 161214.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318194.2953 EKtot = 78098.2863 EPtot = -396292.5816 BOND = 1351.4014 ANGLE = 3763.0440 DIHED = 5376.9762 1-4 NB = 1823.8360 1-4 EEL = 24383.5184 VDWAALS = 52389.7855 EELEC = -485381.1432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 161215.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318196.6835 EKtot = 78078.6865 EPtot = -396275.3701 BOND = 1373.7572 ANGLE = 3677.6616 DIHED = 5395.8723 1-4 NB = 1786.0286 1-4 EEL = 24388.8341 VDWAALS = 52921.3677 EELEC = -485818.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 161216.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318195.9565 EKtot = 78409.8510 EPtot = -396605.8075 BOND = 1326.9401 ANGLE = 3700.9032 DIHED = 5374.1022 1-4 NB = 1803.3866 1-4 EEL = 24437.2557 VDWAALS = 52709.4153 EELEC = -485957.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 161217.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318196.6792 EKtot = 78297.1733 EPtot = -396493.8525 BOND = 1386.9609 ANGLE = 3689.2629 DIHED = 5330.2289 1-4 NB = 1772.1439 1-4 EEL = 24353.3749 VDWAALS = 52344.7904 EELEC = -485370.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 161218.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318195.0227 EKtot = 78340.7697 EPtot = -396535.7924 BOND = 1371.4623 ANGLE = 3684.4719 DIHED = 5395.6687 1-4 NB = 1799.4559 1-4 EEL = 24322.1433 VDWAALS = 52295.1529 EELEC = -485404.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 161219.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318195.2964 EKtot = 78206.3517 EPtot = -396401.6481 BOND = 1396.4212 ANGLE = 3691.9498 DIHED = 5408.3118 1-4 NB = 1791.4383 1-4 EEL = 24344.3101 VDWAALS = 52766.6006 EELEC = -485800.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 161220.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318195.2625 EKtot = 78010.4306 EPtot = -396205.6931 BOND = 1344.8358 ANGLE = 3754.8873 DIHED = 5377.6464 1-4 NB = 1809.1329 1-4 EEL = 24320.5319 VDWAALS = 52379.7476 EELEC = -485192.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 161221.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318194.3444 EKtot = 78030.2489 EPtot = -396224.5933 BOND = 1407.5776 ANGLE = 3634.4081 DIHED = 5376.3803 1-4 NB = 1823.6982 1-4 EEL = 24393.5459 VDWAALS = 53020.6031 EELEC = -485880.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 161222.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318193.2711 EKtot = 77801.7417 EPtot = -395995.0129 BOND = 1397.4746 ANGLE = 3672.9723 DIHED = 5401.0733 1-4 NB = 1803.0434 1-4 EEL = 24390.0097 VDWAALS = 52491.3751 EELEC = -485150.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 161223.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318197.9077 EKtot = 78368.3517 EPtot = -396566.2593 BOND = 1325.6328 ANGLE = 3666.6629 DIHED = 5435.8941 1-4 NB = 1788.2840 1-4 EEL = 24346.4666 VDWAALS = 52264.8992 EELEC = -485394.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 161224.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318194.0006 EKtot = 78007.1875 EPtot = -396201.1880 BOND = 1402.8608 ANGLE = 3717.8678 DIHED = 5359.8973 1-4 NB = 1797.8255 1-4 EEL = 24380.9496 VDWAALS = 52395.7746 EELEC = -485256.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 161225.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318195.7967 EKtot = 78100.3669 EPtot = -396296.1637 BOND = 1402.8110 ANGLE = 3683.8092 DIHED = 5415.5306 1-4 NB = 1777.6581 1-4 EEL = 24391.0451 VDWAALS = 52472.9094 EELEC = -485439.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 161226.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318195.9104 EKtot = 78269.6714 EPtot = -396465.5817 BOND = 1391.6161 ANGLE = 3708.2532 DIHED = 5419.1663 1-4 NB = 1758.8419 1-4 EEL = 24304.5099 VDWAALS = 52279.7921 EELEC = -485327.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 161227.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318196.0017 EKtot = 78175.8948 EPtot = -396371.8965 BOND = 1345.3982 ANGLE = 3641.5672 DIHED = 5356.9104 1-4 NB = 1817.4158 1-4 EEL = 24457.9484 VDWAALS = 51974.4218 EELEC = -484965.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 161228.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318197.0860 EKtot = 78112.6966 EPtot = -396309.7826 BOND = 1357.2662 ANGLE = 3717.1063 DIHED = 5395.7444 1-4 NB = 1780.8497 1-4 EEL = 24364.0992 VDWAALS = 51780.0218 EELEC = -484704.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 161229.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318194.5789 EKtot = 77992.7810 EPtot = -396187.3599 BOND = 1415.1043 ANGLE = 3658.9332 DIHED = 5406.9363 1-4 NB = 1803.3960 1-4 EEL = 24401.3287 VDWAALS = 52675.9417 EELEC = -485549.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 161230.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318194.0012 EKtot = 78256.0118 EPtot = -396450.0130 BOND = 1424.7444 ANGLE = 3722.6860 DIHED = 5375.1226 1-4 NB = 1785.7600 1-4 EEL = 24341.4229 VDWAALS = 52364.1676 EELEC = -485463.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 161231.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -318194.6987 EKtot = 78556.3981 EPtot = -396751.0968 BOND = 1392.6408 ANGLE = 3715.6078 DIHED = 5386.4209 1-4 NB = 1790.2179 1-4 EEL = 24351.9811 VDWAALS = 52509.1987 EELEC = -485897.1639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 161232.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318195.6556 EKtot = 78093.0651 EPtot = -396288.7207 BOND = 1372.1010 ANGLE = 3831.9524 DIHED = 5382.7809 1-4 NB = 1768.6198 1-4 EEL = 24369.4028 VDWAALS = 52578.2001 EELEC = -485591.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2364E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 161233.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318196.8500 EKtot = 78354.1406 EPtot = -396550.9906 BOND = 1376.3558 ANGLE = 3682.7276 DIHED = 5385.6469 1-4 NB = 1757.7049 1-4 EEL = 24363.3070 VDWAALS = 52642.4306 EELEC = -485759.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 161234.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318194.8548 EKtot = 78311.7679 EPtot = -396506.6227 BOND = 1427.7767 ANGLE = 3710.6456 DIHED = 5377.7053 1-4 NB = 1793.9889 1-4 EEL = 24275.7294 VDWAALS = 53003.4397 EELEC = -486095.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 161235.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318194.7263 EKtot = 78038.4445 EPtot = -396233.1708 BOND = 1455.7891 ANGLE = 3673.0311 DIHED = 5388.3529 1-4 NB = 1779.9541 1-4 EEL = 24371.6400 VDWAALS = 52593.9188 EELEC = -485495.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 161236.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.1118 EKtot = 78068.7881 EPtot = -396263.8999 BOND = 1380.4113 ANGLE = 3687.1199 DIHED = 5382.8459 1-4 NB = 1771.7754 1-4 EEL = 24464.2456 VDWAALS = 52331.9889 EELEC = -485282.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 161237.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318195.3552 EKtot = 77903.5455 EPtot = -396098.9006 BOND = 1412.3914 ANGLE = 3672.2739 DIHED = 5392.8860 1-4 NB = 1814.1035 1-4 EEL = 24355.6141 VDWAALS = 52734.5740 EELEC = -485480.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 161238.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318193.6169 EKtot = 78010.8718 EPtot = -396204.4887 BOND = 1335.1393 ANGLE = 3750.9133 DIHED = 5363.1659 1-4 NB = 1811.6718 1-4 EEL = 24382.7292 VDWAALS = 52012.6286 EELEC = -484860.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 161239.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318195.7368 EKtot = 78412.9695 EPtot = -396608.7063 BOND = 1441.3787 ANGLE = 3626.4853 DIHED = 5396.1781 1-4 NB = 1771.2266 1-4 EEL = 24292.0103 VDWAALS = 52483.4351 EELEC = -485619.4203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 161240.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318196.2831 EKtot = 78031.1424 EPtot = -396227.4255 BOND = 1346.7716 ANGLE = 3648.6710 DIHED = 5389.8013 1-4 NB = 1783.6549 1-4 EEL = 24378.2815 VDWAALS = 52532.5577 EELEC = -485307.1634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 161241.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318196.1354 EKtot = 78216.9533 EPtot = -396413.0887 BOND = 1478.7532 ANGLE = 3643.9421 DIHED = 5383.1492 1-4 NB = 1765.4461 1-4 EEL = 24400.7903 VDWAALS = 53115.2943 EELEC = -486200.4640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 161242.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318195.3266 EKtot = 78098.2976 EPtot = -396293.6241 BOND = 1415.5882 ANGLE = 3681.9484 DIHED = 5386.7881 1-4 NB = 1789.7487 1-4 EEL = 24414.5522 VDWAALS = 52666.7292 EELEC = -485648.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 161243.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318195.5800 EKtot = 78286.1941 EPtot = -396481.7741 BOND = 1399.1240 ANGLE = 3665.8931 DIHED = 5373.1841 1-4 NB = 1779.2597 1-4 EEL = 24325.9267 VDWAALS = 52785.8367 EELEC = -485810.9985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 161244.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318194.8933 EKtot = 78239.2725 EPtot = -396434.1658 BOND = 1339.5844 ANGLE = 3713.1971 DIHED = 5421.5933 1-4 NB = 1816.2658 1-4 EEL = 24374.2827 VDWAALS = 52340.0956 EELEC = -485439.1848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 161245.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318195.2215 EKtot = 78387.1215 EPtot = -396582.3430 BOND = 1415.6869 ANGLE = 3657.6729 DIHED = 5449.0418 1-4 NB = 1771.7382 1-4 EEL = 24362.0845 VDWAALS = 52430.7032 EELEC = -485669.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 161246.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318194.1380 EKtot = 77748.3037 EPtot = -395942.4416 BOND = 1421.7952 ANGLE = 3732.5165 DIHED = 5382.4867 1-4 NB = 1797.6554 1-4 EEL = 24358.4895 VDWAALS = 52704.7281 EELEC = -485340.1130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 161247.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318193.7624 EKtot = 77998.2540 EPtot = -396192.0164 BOND = 1463.4303 ANGLE = 3672.1792 DIHED = 5363.4471 1-4 NB = 1754.6181 1-4 EEL = 24274.1566 VDWAALS = 52397.8157 EELEC = -485117.6633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4384E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 161248.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318192.9403 EKtot = 78124.8558 EPtot = -396317.7961 BOND = 1400.3776 ANGLE = 3668.0854 DIHED = 5397.5516 1-4 NB = 1785.4595 1-4 EEL = 24317.5142 VDWAALS = 52604.8117 EELEC = -485491.5962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 161249.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318196.3519 EKtot = 78185.6988 EPtot = -396382.0508 BOND = 1388.8215 ANGLE = 3684.8131 DIHED = 5366.5027 1-4 NB = 1803.6190 1-4 EEL = 24404.0445 VDWAALS = 52532.2014 EELEC = -485562.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 161250.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318194.8782 EKtot = 78303.5230 EPtot = -396498.4012 BOND = 1404.3814 ANGLE = 3684.1968 DIHED = 5335.9026 1-4 NB = 1778.1607 1-4 EEL = 24426.5702 VDWAALS = 52691.8139 EELEC = -485819.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 161251.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318195.1887 EKtot = 78184.9283 EPtot = -396380.1169 BOND = 1428.1495 ANGLE = 3717.1152 DIHED = 5395.1254 1-4 NB = 1788.3284 1-4 EEL = 24340.7932 VDWAALS = 52726.8138 EELEC = -485776.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 161252.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318194.3450 EKtot = 78242.2455 EPtot = -396436.5905 BOND = 1414.7441 ANGLE = 3629.5805 DIHED = 5393.6483 1-4 NB = 1783.1299 1-4 EEL = 24394.1219 VDWAALS = 52248.8261 EELEC = -485300.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 161253.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318195.8147 EKtot = 78247.8838 EPtot = -396443.6984 BOND = 1379.3941 ANGLE = 3579.1396 DIHED = 5408.2513 1-4 NB = 1826.2516 1-4 EEL = 24489.3156 VDWAALS = 52340.0468 EELEC = -485466.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 161254.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318194.3959 EKtot = 78012.2792 EPtot = -396206.6750 BOND = 1379.4578 ANGLE = 3685.3930 DIHED = 5389.8813 1-4 NB = 1778.0234 1-4 EEL = 24389.5975 VDWAALS = 51819.4884 EELEC = -484648.5164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 161255.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318194.7775 EKtot = 78078.2208 EPtot = -396272.9983 BOND = 1420.4341 ANGLE = 3591.1791 DIHED = 5416.3915 1-4 NB = 1795.8084 1-4 EEL = 24323.7821 VDWAALS = 52678.0306 EELEC = -485498.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 161256.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318194.7425 EKtot = 78201.2396 EPtot = -396395.9821 BOND = 1404.8729 ANGLE = 3610.1040 DIHED = 5360.3349 1-4 NB = 1814.8754 1-4 EEL = 24347.3472 VDWAALS = 52365.3640 EELEC = -485298.8806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 161257.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318195.3476 EKtot = 78087.9984 EPtot = -396283.3460 BOND = 1417.9984 ANGLE = 3680.1088 DIHED = 5393.8457 1-4 NB = 1776.0635 1-4 EEL = 24357.4657 VDWAALS = 52460.1543 EELEC = -485368.9824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 161258.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318194.8575 EKtot = 78307.8266 EPtot = -396502.6841 BOND = 1332.8678 ANGLE = 3628.9831 DIHED = 5372.5597 1-4 NB = 1783.7545 1-4 EEL = 24371.1325 VDWAALS = 52649.5981 EELEC = -485641.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 161259.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318195.5058 EKtot = 78212.8678 EPtot = -396408.3736 BOND = 1359.5857 ANGLE = 3655.1004 DIHED = 5401.2118 1-4 NB = 1784.3154 1-4 EEL = 24320.6406 VDWAALS = 52734.5670 EELEC = -485663.7945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 161260.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318193.6070 EKtot = 77961.9298 EPtot = -396155.5368 BOND = 1373.2702 ANGLE = 3752.6607 DIHED = 5381.3326 1-4 NB = 1745.5804 1-4 EEL = 24275.9881 VDWAALS = 52073.8770 EELEC = -484758.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 161261.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318195.2257 EKtot = 78297.5393 EPtot = -396492.7650 BOND = 1413.5614 ANGLE = 3602.0106 DIHED = 5385.0219 1-4 NB = 1779.6838 1-4 EEL = 24290.4916 VDWAALS = 52899.5673 EELEC = -485863.1016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 161262.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318194.5791 EKtot = 77990.6828 EPtot = -396185.2619 BOND = 1388.2973 ANGLE = 3656.4405 DIHED = 5366.3009 1-4 NB = 1778.3849 1-4 EEL = 24338.7705 VDWAALS = 52689.1360 EELEC = -485402.5920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 161263.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318195.3921 EKtot = 77941.7512 EPtot = -396137.1434 BOND = 1345.5340 ANGLE = 3637.2202 DIHED = 5380.8339 1-4 NB = 1786.0575 1-4 EEL = 24398.0278 VDWAALS = 52041.4438 EELEC = -484726.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 161264.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318194.9325 EKtot = 78006.7423 EPtot = -396201.6748 BOND = 1328.9705 ANGLE = 3674.5864 DIHED = 5348.8238 1-4 NB = 1805.0791 1-4 EEL = 24304.7795 VDWAALS = 52197.9106 EELEC = -484861.8246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 161265.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318194.0289 EKtot = 77897.3974 EPtot = -396091.4263 BOND = 1374.3858 ANGLE = 3672.0265 DIHED = 5358.7121 1-4 NB = 1755.9634 1-4 EEL = 24356.9998 VDWAALS = 52333.3493 EELEC = -484942.8632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 161266.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318194.4417 EKtot = 78088.9253 EPtot = -396283.3670 BOND = 1359.0282 ANGLE = 3694.0548 DIHED = 5368.6813 1-4 NB = 1801.9230 1-4 EEL = 24465.7861 VDWAALS = 52304.9460 EELEC = -485277.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 161267.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318193.8917 EKtot = 78001.7507 EPtot = -396195.6424 BOND = 1386.4910 ANGLE = 3773.1091 DIHED = 5416.0587 1-4 NB = 1764.8929 1-4 EEL = 24282.9687 VDWAALS = 52074.9323 EELEC = -484894.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 161268.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318195.4783 EKtot = 78137.9478 EPtot = -396333.4262 BOND = 1408.1269 ANGLE = 3702.5399 DIHED = 5389.2517 1-4 NB = 1776.7447 1-4 EEL = 24326.6008 VDWAALS = 52205.9855 EELEC = -485142.6757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 161269.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318195.6003 EKtot = 78341.8906 EPtot = -396537.4909 BOND = 1335.0750 ANGLE = 3701.9560 DIHED = 5399.4786 1-4 NB = 1790.9390 1-4 EEL = 24390.0233 VDWAALS = 51988.0635 EELEC = -485143.0264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 161270.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318194.6545 EKtot = 77938.5756 EPtot = -396133.2301 BOND = 1440.5584 ANGLE = 3694.4309 DIHED = 5376.0507 1-4 NB = 1781.8606 1-4 EEL = 24337.7613 VDWAALS = 52195.7104 EELEC = -484959.6026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 161271.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318193.2239 EKtot = 77846.8064 EPtot = -396040.0303 BOND = 1380.4310 ANGLE = 3709.3749 DIHED = 5307.8115 1-4 NB = 1788.5409 1-4 EEL = 24317.3117 VDWAALS = 53049.9339 EELEC = -485593.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 161272.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318193.3745 EKtot = 77849.1777 EPtot = -396042.5522 BOND = 1379.4285 ANGLE = 3693.8282 DIHED = 5328.1586 1-4 NB = 1780.7689 1-4 EEL = 24387.5293 VDWAALS = 52443.5939 EELEC = -485055.8597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 161273.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318194.3682 EKtot = 78144.1128 EPtot = -396338.4809 BOND = 1441.0438 ANGLE = 3571.3056 DIHED = 5356.5474 1-4 NB = 1808.3859 1-4 EEL = 24339.8827 VDWAALS = 52943.5720 EELEC = -485799.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 161274.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318195.0037 EKtot = 78211.6040 EPtot = -396406.6077 BOND = 1349.0481 ANGLE = 3730.3455 DIHED = 5357.5659 1-4 NB = 1796.7139 1-4 EEL = 24376.1791 VDWAALS = 52344.4215 EELEC = -485360.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 161275.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318194.2391 EKtot = 78218.8652 EPtot = -396413.1043 BOND = 1354.1463 ANGLE = 3646.4729 DIHED = 5359.7393 1-4 NB = 1762.6585 1-4 EEL = 24358.2306 VDWAALS = 52312.3621 EELEC = -485206.7140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 161276.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318195.4248 EKtot = 77941.0118 EPtot = -396136.4366 BOND = 1370.3343 ANGLE = 3683.8854 DIHED = 5367.1392 1-4 NB = 1789.2246 1-4 EEL = 24387.7997 VDWAALS = 52623.2925 EELEC = -485358.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 161277.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318193.8379 EKtot = 78063.2579 EPtot = -396257.0957 BOND = 1401.9280 ANGLE = 3641.1456 DIHED = 5384.3349 1-4 NB = 1799.3383 1-4 EEL = 24355.0793 VDWAALS = 52042.9384 EELEC = -484881.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 161278.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318195.7391 EKtot = 78080.4768 EPtot = -396276.2159 BOND = 1357.8280 ANGLE = 3631.1324 DIHED = 5335.3496 1-4 NB = 1805.0209 1-4 EEL = 24454.1114 VDWAALS = 52548.2638 EELEC = -485407.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 161279.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318196.9234 EKtot = 78241.1037 EPtot = -396438.0271 BOND = 1346.5822 ANGLE = 3726.9099 DIHED = 5338.5738 1-4 NB = 1806.0438 1-4 EEL = 24399.8876 VDWAALS = 52416.0977 EELEC = -485472.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 161280.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318195.3847 EKtot = 77967.4940 EPtot = -396162.8787 BOND = 1347.5226 ANGLE = 3719.3669 DIHED = 5394.8818 1-4 NB = 1794.9108 1-4 EEL = 24389.6115 VDWAALS = 52539.0600 EELEC = -485348.2322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 161281.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318194.1064 EKtot = 78287.0756 EPtot = -396481.1820 BOND = 1453.8825 ANGLE = 3676.1903 DIHED = 5377.8224 1-4 NB = 1791.7316 1-4 EEL = 24328.8482 VDWAALS = 52268.9953 EELEC = -485378.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 161282.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318194.3845 EKtot = 77977.5609 EPtot = -396171.9454 BOND = 1387.0057 ANGLE = 3702.2307 DIHED = 5381.3942 1-4 NB = 1785.3767 1-4 EEL = 24382.0192 VDWAALS = 52709.7484 EELEC = -485519.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 161283.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318194.4863 EKtot = 78075.0456 EPtot = -396269.5320 BOND = 1402.9536 ANGLE = 3736.4804 DIHED = 5389.8271 1-4 NB = 1772.2470 1-4 EEL = 24352.5868 VDWAALS = 52228.3535 EELEC = -485151.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 161284.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318194.4872 EKtot = 78009.4326 EPtot = -396203.9198 BOND = 1424.6552 ANGLE = 3652.9400 DIHED = 5399.7425 1-4 NB = 1768.7211 1-4 EEL = 24351.1623 VDWAALS = 52249.1609 EELEC = -485050.3019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 161285.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318194.0800 EKtot = 78201.6410 EPtot = -396395.7209 BOND = 1400.8901 ANGLE = 3629.3774 DIHED = 5392.2734 1-4 NB = 1794.9437 1-4 EEL = 24345.9196 VDWAALS = 51974.3127 EELEC = -484933.4379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 161286.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318194.3521 EKtot = 77869.1563 EPtot = -396063.5085 BOND = 1455.6097 ANGLE = 3702.7183 DIHED = 5419.5755 1-4 NB = 1766.8892 1-4 EEL = 24281.5018 VDWAALS = 52388.6754 EELEC = -485078.4784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 161287.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318194.7002 EKtot = 77781.0785 EPtot = -395975.7788 BOND = 1391.4368 ANGLE = 3707.2539 DIHED = 5386.5953 1-4 NB = 1784.3839 1-4 EEL = 24319.3643 VDWAALS = 52724.2360 EELEC = -485289.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 161288.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318193.8798 EKtot = 77951.5477 EPtot = -396145.4274 BOND = 1347.8627 ANGLE = 3683.9605 DIHED = 5354.5110 1-4 NB = 1810.0010 1-4 EEL = 24403.8620 VDWAALS = 51838.2855 EELEC = -484583.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 161289.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318194.9499 EKtot = 78189.5665 EPtot = -396384.5164 BOND = 1369.4516 ANGLE = 3700.7263 DIHED = 5392.0831 1-4 NB = 1802.8924 1-4 EEL = 24402.6993 VDWAALS = 52681.3631 EELEC = -485733.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 161290.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318194.9430 EKtot = 78338.7605 EPtot = -396533.7034 BOND = 1347.0232 ANGLE = 3716.3631 DIHED = 5353.1585 1-4 NB = 1790.9173 1-4 EEL = 24388.2893 VDWAALS = 52292.4576 EELEC = -485421.9124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 161291.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.7660 EKtot = 78067.6741 EPtot = -396263.4401 BOND = 1352.6946 ANGLE = 3676.7495 DIHED = 5424.8365 1-4 NB = 1783.7219 1-4 EEL = 24381.8068 VDWAALS = 52043.1007 EELEC = -484926.3501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 161292.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318195.0519 EKtot = 78009.2808 EPtot = -396204.3327 BOND = 1388.3348 ANGLE = 3690.6619 DIHED = 5401.3941 1-4 NB = 1823.9609 1-4 EEL = 24356.5198 VDWAALS = 52416.6444 EELEC = -485281.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 161293.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318193.4208 EKtot = 77913.5678 EPtot = -396106.9885 BOND = 1394.4986 ANGLE = 3646.9403 DIHED = 5403.2983 1-4 NB = 1799.5131 1-4 EEL = 24414.7267 VDWAALS = 52563.4178 EELEC = -485329.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 161294.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318194.3802 EKtot = 78020.9173 EPtot = -396215.2975 BOND = 1395.4234 ANGLE = 3651.3210 DIHED = 5397.2949 1-4 NB = 1781.4508 1-4 EEL = 24387.5993 VDWAALS = 52712.9885 EELEC = -485541.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 161295.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318193.8634 EKtot = 77943.9126 EPtot = -396137.7760 BOND = 1356.1760 ANGLE = 3624.3367 DIHED = 5401.9241 1-4 NB = 1788.5167 1-4 EEL = 24418.6995 VDWAALS = 52264.9204 EELEC = -484992.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 161296.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318194.0076 EKtot = 78009.8849 EPtot = -396203.8925 BOND = 1409.1331 ANGLE = 3742.1627 DIHED = 5404.0813 1-4 NB = 1753.3542 1-4 EEL = 24372.3444 VDWAALS = 52250.1089 EELEC = -485135.0772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 161297.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318195.0670 EKtot = 78122.3115 EPtot = -396317.3785 BOND = 1404.4149 ANGLE = 3726.1168 DIHED = 5396.6303 1-4 NB = 1783.1218 1-4 EEL = 24385.0459 VDWAALS = 52724.9979 EELEC = -485737.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 161298.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318194.9608 EKtot = 78040.4506 EPtot = -396235.4114 BOND = 1379.7946 ANGLE = 3749.2491 DIHED = 5413.3940 1-4 NB = 1788.5165 1-4 EEL = 24457.1300 VDWAALS = 52502.5670 EELEC = -485526.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 161299.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318192.3040 EKtot = 77892.6393 EPtot = -396084.9433 BOND = 1366.2376 ANGLE = 3752.8144 DIHED = 5364.2963 1-4 NB = 1785.4316 1-4 EEL = 24357.2042 VDWAALS = 52525.4517 EELEC = -485236.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 161300.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318194.4151 EKtot = 78103.0255 EPtot = -396297.4406 BOND = 1432.6629 ANGLE = 3662.9447 DIHED = 5391.7963 1-4 NB = 1804.3934 1-4 EEL = 24426.2872 VDWAALS = 52269.0484 EELEC = -485284.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 161301.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318193.8042 EKtot = 78198.1407 EPtot = -396391.9449 BOND = 1458.1097 ANGLE = 3757.3902 DIHED = 5439.0771 1-4 NB = 1778.6606 1-4 EEL = 24376.4300 VDWAALS = 52448.1786 EELEC = -485649.7911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 161302.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318196.5705 EKtot = 78391.8359 EPtot = -396588.4064 BOND = 1378.0126 ANGLE = 3655.8487 DIHED = 5379.7930 1-4 NB = 1804.3893 1-4 EEL = 24437.6964 VDWAALS = 52586.7934 EELEC = -485830.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 161303.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318195.0003 EKtot = 77834.2514 EPtot = -396029.2518 BOND = 1396.8909 ANGLE = 3755.1028 DIHED = 5378.0107 1-4 NB = 1744.5287 1-4 EEL = 24347.0334 VDWAALS = 52254.7430 EELEC = -484905.5613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 161304.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318194.5699 EKtot = 78163.1532 EPtot = -396357.7231 BOND = 1443.5332 ANGLE = 3717.4240 DIHED = 5392.3917 1-4 NB = 1798.3769 1-4 EEL = 24421.0106 VDWAALS = 52755.7181 EELEC = -485886.1776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 161305.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318194.2161 EKtot = 77984.8339 EPtot = -396179.0500 BOND = 1458.2067 ANGLE = 3707.6433 DIHED = 5379.7323 1-4 NB = 1766.6961 1-4 EEL = 24288.6939 VDWAALS = 52263.7429 EELEC = -485043.7651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 161306.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318194.3843 EKtot = 77882.0468 EPtot = -396076.4311 BOND = 1400.5349 ANGLE = 3726.3976 DIHED = 5388.1053 1-4 NB = 1773.4571 1-4 EEL = 24350.9125 VDWAALS = 52555.5457 EELEC = -485271.3842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 161307.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318194.5217 EKtot = 77826.2801 EPtot = -396020.8018 BOND = 1409.0487 ANGLE = 3746.8258 DIHED = 5413.8286 1-4 NB = 1821.1241 1-4 EEL = 24430.2260 VDWAALS = 52108.7612 EELEC = -484950.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 161308.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318195.4225 EKtot = 78008.3946 EPtot = -396203.8171 BOND = 1347.9679 ANGLE = 3779.6688 DIHED = 5387.7265 1-4 NB = 1811.6525 1-4 EEL = 24358.8205 VDWAALS = 52115.9509 EELEC = -485005.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 161309.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318194.9979 EKtot = 77829.5261 EPtot = -396024.5240 BOND = 1391.6724 ANGLE = 3721.7050 DIHED = 5416.8631 1-4 NB = 1788.3409 1-4 EEL = 24407.1528 VDWAALS = 52371.5593 EELEC = -485121.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 161310.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318195.4640 EKtot = 77986.2387 EPtot = -396181.7027 BOND = 1416.3586 ANGLE = 3686.2100 DIHED = 5352.3109 1-4 NB = 1811.0517 1-4 EEL = 24436.8770 VDWAALS = 52686.3651 EELEC = -485570.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5313E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 161311.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318194.1463 EKtot = 78132.2244 EPtot = -396326.3707 BOND = 1430.9548 ANGLE = 3769.0387 DIHED = 5353.9399 1-4 NB = 1775.2057 1-4 EEL = 24338.3911 VDWAALS = 52696.5745 EELEC = -485690.4753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 161312.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318195.1550 EKtot = 78261.7789 EPtot = -396456.9339 BOND = 1401.4122 ANGLE = 3673.4858 DIHED = 5403.1462 1-4 NB = 1766.9521 1-4 EEL = 24310.8055 VDWAALS = 52418.3092 EELEC = -485431.0449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 161313.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318193.3740 EKtot = 77970.6592 EPtot = -396164.0333 BOND = 1418.4885 ANGLE = 3792.5415 DIHED = 5391.5922 1-4 NB = 1787.1569 1-4 EEL = 24267.9986 VDWAALS = 51881.4719 EELEC = -484703.2828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 161314.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318193.8690 EKtot = 78082.3049 EPtot = -396276.1738 BOND = 1370.4865 ANGLE = 3636.0150 DIHED = 5418.5358 1-4 NB = 1809.6711 1-4 EEL = 24363.4646 VDWAALS = 52454.5091 EELEC = -485328.8559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5292E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 161315.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318192.8026 EKtot = 77980.2201 EPtot = -396173.0226 BOND = 1326.8219 ANGLE = 3741.7966 DIHED = 5388.5873 1-4 NB = 1784.9980 1-4 EEL = 24306.4065 VDWAALS = 52384.2070 EELEC = -485105.8398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 161316.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318194.4375 EKtot = 78079.4737 EPtot = -396273.9112 BOND = 1396.0950 ANGLE = 3686.7967 DIHED = 5403.7028 1-4 NB = 1766.6651 1-4 EEL = 24322.7178 VDWAALS = 52718.9994 EELEC = -485568.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 161317.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318194.0766 EKtot = 78349.1499 EPtot = -396543.2266 BOND = 1360.9295 ANGLE = 3625.3983 DIHED = 5400.7100 1-4 NB = 1796.8077 1-4 EEL = 24447.1749 VDWAALS = 52428.1331 EELEC = -485602.3801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3228E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 161318.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318194.3207 EKtot = 78328.5988 EPtot = -396522.9196 BOND = 1395.1678 ANGLE = 3690.6897 DIHED = 5349.2639 1-4 NB = 1774.7183 1-4 EEL = 24327.8001 VDWAALS = 52816.1955 EELEC = -485876.7549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 161319.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318195.0415 EKtot = 77989.9763 EPtot = -396185.0178 BOND = 1374.0589 ANGLE = 3707.7518 DIHED = 5383.0248 1-4 NB = 1778.1070 1-4 EEL = 24360.0386 VDWAALS = 52358.8725 EELEC = -485146.8714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 161320.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318192.6854 EKtot = 78048.0174 EPtot = -396240.7029 BOND = 1426.9372 ANGLE = 3729.3721 DIHED = 5363.2893 1-4 NB = 1792.0991 1-4 EEL = 24341.7394 VDWAALS = 52648.7665 EELEC = -485542.9064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 161321.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318193.0461 EKtot = 78126.3997 EPtot = -396319.4457 BOND = 1376.2767 ANGLE = 3679.1071 DIHED = 5375.1145 1-4 NB = 1804.8046 1-4 EEL = 24408.4259 VDWAALS = 52417.8042 EELEC = -485380.9786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 161322.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318194.3320 EKtot = 78125.7427 EPtot = -396320.0747 BOND = 1373.3887 ANGLE = 3652.0422 DIHED = 5395.3082 1-4 NB = 1765.6706 1-4 EEL = 24391.5077 VDWAALS = 52505.3171 EELEC = -485403.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 161323.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318195.2774 EKtot = 78011.6365 EPtot = -396206.9140 BOND = 1379.8190 ANGLE = 3674.1879 DIHED = 5380.4849 1-4 NB = 1765.6870 1-4 EEL = 24366.1256 VDWAALS = 52203.6318 EELEC = -484976.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 161324.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318194.8488 EKtot = 77937.3664 EPtot = -396132.2152 BOND = 1410.9864 ANGLE = 3637.4273 DIHED = 5404.8256 1-4 NB = 1798.8822 1-4 EEL = 24401.9289 VDWAALS = 52617.1301 EELEC = -485403.3956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 161325.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318195.1384 EKtot = 78203.7520 EPtot = -396398.8904 BOND = 1361.0226 ANGLE = 3671.5234 DIHED = 5339.0037 1-4 NB = 1791.2722 1-4 EEL = 24477.2806 VDWAALS = 52264.1435 EELEC = -485303.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 161326.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318195.4264 EKtot = 78173.9115 EPtot = -396369.3379 BOND = 1334.6795 ANGLE = 3732.5294 DIHED = 5377.7024 1-4 NB = 1769.2715 1-4 EEL = 24382.3934 VDWAALS = 52326.8240 EELEC = -485292.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 161327.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318195.5510 EKtot = 77895.2223 EPtot = -396090.7734 BOND = 1425.6272 ANGLE = 3710.8020 DIHED = 5396.3743 1-4 NB = 1751.3984 1-4 EEL = 24335.8760 VDWAALS = 52789.2631 EELEC = -485500.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 161328.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318195.1056 EKtot = 78135.1004 EPtot = -396330.2060 BOND = 1384.7276 ANGLE = 3672.2752 DIHED = 5370.2740 1-4 NB = 1794.4803 1-4 EEL = 24336.4307 VDWAALS = 53074.0212 EELEC = -485962.4150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 161329.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318193.8975 EKtot = 78376.0157 EPtot = -396569.9132 BOND = 1426.0077 ANGLE = 3635.2255 DIHED = 5376.8583 1-4 NB = 1766.0977 1-4 EEL = 24337.4347 VDWAALS = 52289.2851 EELEC = -485400.8222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 161330.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318194.8280 EKtot = 77925.3755 EPtot = -396120.2035 BOND = 1374.7693 ANGLE = 3658.4082 DIHED = 5446.9704 1-4 NB = 1790.5248 1-4 EEL = 24410.8921 VDWAALS = 52490.1902 EELEC = -485291.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 161331.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318193.7584 EKtot = 78116.1297 EPtot = -396309.8880 BOND = 1413.1073 ANGLE = 3744.3079 DIHED = 5352.4931 1-4 NB = 1757.5976 1-4 EEL = 24431.0122 VDWAALS = 52589.4041 EELEC = -485597.8102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 161332.000 TEMP(K) = 299.71 PRESS = 0.0 Etot = -318194.4959 EKtot = 77621.8094 EPtot = -395816.3053 BOND = 1398.2954 ANGLE = 3736.4121 DIHED = 5387.9176 1-4 NB = 1805.2263 1-4 EEL = 24424.5162 VDWAALS = 52480.1030 EELEC = -485048.7758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 161333.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318193.8228 EKtot = 78284.7676 EPtot = -396478.5904 BOND = 1416.9793 ANGLE = 3738.0718 DIHED = 5387.1099 1-4 NB = 1766.4223 1-4 EEL = 24367.6900 VDWAALS = 52878.2350 EELEC = -486033.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 161334.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318195.9002 EKtot = 78417.2325 EPtot = -396613.1327 BOND = 1360.7009 ANGLE = 3603.2021 DIHED = 5419.0906 1-4 NB = 1800.7747 1-4 EEL = 24445.3140 VDWAALS = 52339.9198 EELEC = -485582.1349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 161335.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318194.7291 EKtot = 78149.1797 EPtot = -396343.9088 BOND = 1413.6489 ANGLE = 3722.4876 DIHED = 5377.1293 1-4 NB = 1805.6856 1-4 EEL = 24475.6630 VDWAALS = 52533.3393 EELEC = -485671.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 161336.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318194.4158 EKtot = 78117.8947 EPtot = -396312.3105 BOND = 1381.1166 ANGLE = 3713.5484 DIHED = 5361.2173 1-4 NB = 1801.7211 1-4 EEL = 24422.3451 VDWAALS = 52209.7656 EELEC = -485202.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 161337.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318196.7386 EKtot = 78317.9373 EPtot = -396514.6758 BOND = 1372.8779 ANGLE = 3716.5401 DIHED = 5382.8571 1-4 NB = 1785.4079 1-4 EEL = 24350.4556 VDWAALS = 52530.6738 EELEC = -485653.4883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 161338.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318193.9736 EKtot = 77779.7131 EPtot = -395973.6867 BOND = 1424.6521 ANGLE = 3732.8696 DIHED = 5415.0152 1-4 NB = 1763.8690 1-4 EEL = 24408.9643 VDWAALS = 52674.0528 EELEC = -485393.1098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 161339.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318196.6586 EKtot = 78337.0815 EPtot = -396533.7400 BOND = 1404.4102 ANGLE = 3641.3710 DIHED = 5361.4208 1-4 NB = 1800.0681 1-4 EEL = 24391.6030 VDWAALS = 52993.7511 EELEC = -486126.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 161340.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318193.4925 EKtot = 78193.9293 EPtot = -396387.4218 BOND = 1437.4062 ANGLE = 3739.2559 DIHED = 5353.9220 1-4 NB = 1765.1352 1-4 EEL = 24398.3888 VDWAALS = 52463.7090 EELEC = -485545.2390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 161341.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318195.7027 EKtot = 77985.7187 EPtot = -396181.4213 BOND = 1384.2404 ANGLE = 3716.2020 DIHED = 5367.8193 1-4 NB = 1769.1161 1-4 EEL = 24455.1046 VDWAALS = 51821.5465 EELEC = -484695.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 161342.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318195.4072 EKtot = 78373.1010 EPtot = -396568.5082 BOND = 1385.9613 ANGLE = 3691.0915 DIHED = 5413.7183 1-4 NB = 1802.8687 1-4 EEL = 24411.0820 VDWAALS = 52235.5005 EELEC = -485508.7307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 161343.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318194.9073 EKtot = 78150.2189 EPtot = -396345.1262 BOND = 1415.8194 ANGLE = 3696.1705 DIHED = 5366.3418 1-4 NB = 1809.5005 1-4 EEL = 24386.2760 VDWAALS = 52913.0873 EELEC = -485932.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 161344.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318194.8073 EKtot = 78056.2097 EPtot = -396251.0169 BOND = 1389.7361 ANGLE = 3755.2344 DIHED = 5336.5852 1-4 NB = 1781.1923 1-4 EEL = 24410.2880 VDWAALS = 51976.2306 EELEC = -484900.2836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 161345.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318195.1272 EKtot = 77912.2507 EPtot = -396107.3779 BOND = 1379.7283 ANGLE = 3697.2246 DIHED = 5418.3656 1-4 NB = 1794.2623 1-4 EEL = 24420.5504 VDWAALS = 52656.1059 EELEC = -485473.6149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 161346.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318194.7019 EKtot = 78297.5267 EPtot = -396492.2286 BOND = 1384.9297 ANGLE = 3673.4567 DIHED = 5393.0522 1-4 NB = 1776.0426 1-4 EEL = 24437.5187 VDWAALS = 52753.0028 EELEC = -485910.2312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 161347.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318195.8531 EKtot = 78242.4543 EPtot = -396438.3075 BOND = 1368.4949 ANGLE = 3735.5749 DIHED = 5360.7143 1-4 NB = 1807.9988 1-4 EEL = 24402.3899 VDWAALS = 52272.7667 EELEC = -485386.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 161348.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318194.7146 EKtot = 78050.9917 EPtot = -396245.7063 BOND = 1372.6983 ANGLE = 3671.4220 DIHED = 5372.1110 1-4 NB = 1819.6881 1-4 EEL = 24451.7005 VDWAALS = 52207.7835 EELEC = -485141.1097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 161349.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318193.8629 EKtot = 77773.3585 EPtot = -395967.2214 BOND = 1376.7436 ANGLE = 3704.8720 DIHED = 5403.5372 1-4 NB = 1783.2172 1-4 EEL = 24435.9901 VDWAALS = 52132.7230 EELEC = -484804.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 161350.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318194.4779 EKtot = 78035.9076 EPtot = -396230.3854 BOND = 1373.2284 ANGLE = 3659.4628 DIHED = 5392.8709 1-4 NB = 1810.2546 1-4 EEL = 24451.4714 VDWAALS = 52214.0735 EELEC = -485131.7470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 161351.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318194.8118 EKtot = 78153.0118 EPtot = -396347.8236 BOND = 1380.0456 ANGLE = 3653.6261 DIHED = 5362.0334 1-4 NB = 1797.2831 1-4 EEL = 24482.7748 VDWAALS = 52546.5926 EELEC = -485570.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 161352.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318196.4410 EKtot = 78465.3618 EPtot = -396661.8028 BOND = 1385.9053 ANGLE = 3641.6621 DIHED = 5358.2304 1-4 NB = 1793.6758 1-4 EEL = 24382.0860 VDWAALS = 52970.5234 EELEC = -486193.8858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 161353.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318196.4992 EKtot = 78348.5187 EPtot = -396545.0179 BOND = 1381.0433 ANGLE = 3648.9191 DIHED = 5335.3759 1-4 NB = 1774.7019 1-4 EEL = 24362.7586 VDWAALS = 52049.5036 EELEC = -485097.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 161354.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318196.8662 EKtot = 78032.9103 EPtot = -396229.7765 BOND = 1388.2848 ANGLE = 3679.1597 DIHED = 5383.2281 1-4 NB = 1792.0938 1-4 EEL = 24393.4159 VDWAALS = 52511.9563 EELEC = -485377.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 161355.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318195.7594 EKtot = 78018.0419 EPtot = -396213.8013 BOND = 1389.1329 ANGLE = 3653.9909 DIHED = 5418.7738 1-4 NB = 1790.2899 1-4 EEL = 24436.2086 VDWAALS = 52254.2045 EELEC = -485156.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 161356.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318193.4144 EKtot = 77970.8867 EPtot = -396164.3011 BOND = 1364.0313 ANGLE = 3698.6101 DIHED = 5411.8782 1-4 NB = 1789.5721 1-4 EEL = 24415.9503 VDWAALS = 52487.5064 EELEC = -485331.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 161357.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318193.4907 EKtot = 78125.1544 EPtot = -396318.6451 BOND = 1304.4861 ANGLE = 3683.3939 DIHED = 5412.5067 1-4 NB = 1803.7755 1-4 EEL = 24411.8861 VDWAALS = 52264.7290 EELEC = -485199.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 161358.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318193.8574 EKtot = 77843.4164 EPtot = -396037.2738 BOND = 1374.9308 ANGLE = 3700.6359 DIHED = 5432.4898 1-4 NB = 1771.4593 1-4 EEL = 24388.5147 VDWAALS = 52301.3329 EELEC = -485006.6372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 161359.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318195.0420 EKtot = 78211.0012 EPtot = -396406.0432 BOND = 1337.8513 ANGLE = 3693.9733 DIHED = 5396.9152 1-4 NB = 1809.0331 1-4 EEL = 24433.9705 VDWAALS = 52454.9733 EELEC = -485532.7598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7000E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 161360.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318194.2812 EKtot = 78174.4507 EPtot = -396368.7319 BOND = 1334.1245 ANGLE = 3650.0481 DIHED = 5380.3315 1-4 NB = 1761.0840 1-4 EEL = 24373.2358 VDWAALS = 52605.5212 EELEC = -485473.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 161361.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318192.9211 EKtot = 78164.2822 EPtot = -396357.2033 BOND = 1308.2182 ANGLE = 3726.2519 DIHED = 5457.5319 1-4 NB = 1779.8385 1-4 EEL = 24474.9546 VDWAALS = 52245.1422 EELEC = -485349.1407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 161362.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318191.5117 EKtot = 78202.8330 EPtot = -396394.3447 BOND = 1420.0041 ANGLE = 3680.9845 DIHED = 5356.3512 1-4 NB = 1782.7978 1-4 EEL = 24387.6413 VDWAALS = 52528.9935 EELEC = -485551.1171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 161363.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318194.3885 EKtot = 78175.9268 EPtot = -396370.3153 BOND = 1345.7041 ANGLE = 3650.6742 DIHED = 5374.3403 1-4 NB = 1794.8960 1-4 EEL = 24383.5739 VDWAALS = 52182.0120 EELEC = -485101.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 161364.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318193.6903 EKtot = 77996.1860 EPtot = -396189.8763 BOND = 1365.1090 ANGLE = 3644.7141 DIHED = 5396.2978 1-4 NB = 1784.2255 1-4 EEL = 24360.9133 VDWAALS = 52461.0186 EELEC = -485202.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3818E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 161365.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318195.1681 EKtot = 78139.3588 EPtot = -396334.5269 BOND = 1372.8699 ANGLE = 3616.5161 DIHED = 5341.0618 1-4 NB = 1782.9083 1-4 EEL = 24395.8517 VDWAALS = 52553.0162 EELEC = -485396.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9022E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 161366.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318193.7886 EKtot = 78130.6926 EPtot = -396324.4812 BOND = 1354.4889 ANGLE = 3657.9590 DIHED = 5371.7456 1-4 NB = 1786.9228 1-4 EEL = 24362.2363 VDWAALS = 52622.2072 EELEC = -485480.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 161367.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318194.1428 EKtot = 78048.7104 EPtot = -396242.8532 BOND = 1383.8572 ANGLE = 3575.2773 DIHED = 5360.4403 1-4 NB = 1791.0865 1-4 EEL = 24388.0388 VDWAALS = 52649.9532 EELEC = -485391.5066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 161368.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318193.8400 EKtot = 78130.6021 EPtot = -396324.4420 BOND = 1407.5594 ANGLE = 3617.4105 DIHED = 5343.5393 1-4 NB = 1805.8058 1-4 EEL = 24411.2014 VDWAALS = 52671.8070 EELEC = -485581.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 161369.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318195.0120 EKtot = 77978.4395 EPtot = -396173.4515 BOND = 1349.3876 ANGLE = 3627.3549 DIHED = 5385.7408 1-4 NB = 1786.8732 1-4 EEL = 24430.4385 VDWAALS = 51879.2860 EELEC = -484632.5325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 161370.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318195.2619 EKtot = 77964.7120 EPtot = -396159.9738 BOND = 1324.8235 ANGLE = 3571.3578 DIHED = 5392.3772 1-4 NB = 1796.6747 1-4 EEL = 24394.1465 VDWAALS = 52016.3005 EELEC = -484655.6540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 161371.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318194.4462 EKtot = 78055.6578 EPtot = -396250.1040 BOND = 1392.0578 ANGLE = 3650.9450 DIHED = 5357.7372 1-4 NB = 1784.7660 1-4 EEL = 24424.1226 VDWAALS = 51966.1442 EELEC = -484825.8768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6789E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 161372.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318194.0641 EKtot = 77693.8173 EPtot = -395887.8814 BOND = 1367.3817 ANGLE = 3715.2249 DIHED = 5399.4852 1-4 NB = 1788.3264 1-4 EEL = 24341.2909 VDWAALS = 52517.7776 EELEC = -485017.3681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6054E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 161373.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318193.4377 EKtot = 77920.0280 EPtot = -396113.4657 BOND = 1356.9889 ANGLE = 3750.2920 DIHED = 5375.8070 1-4 NB = 1767.2372 1-4 EEL = 24394.8633 VDWAALS = 52356.5343 EELEC = -485115.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 161374.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318193.8959 EKtot = 77854.8289 EPtot = -396048.7248 BOND = 1404.7440 ANGLE = 3770.2861 DIHED = 5376.5391 1-4 NB = 1801.6006 1-4 EEL = 24452.2943 VDWAALS = 53094.3113 EELEC = -485948.5001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 161375.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318193.0139 EKtot = 77950.0153 EPtot = -396143.0292 BOND = 1352.2596 ANGLE = 3756.9965 DIHED = 5397.2879 1-4 NB = 1774.1165 1-4 EEL = 24404.0341 VDWAALS = 52583.4509 EELEC = -485411.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 161376.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318195.3419 EKtot = 77873.7746 EPtot = -396069.1166 BOND = 1346.6760 ANGLE = 3680.4873 DIHED = 5404.4636 1-4 NB = 1791.6080 1-4 EEL = 24423.6732 VDWAALS = 52487.0280 EELEC = -485203.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 161377.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318195.3870 EKtot = 78070.6490 EPtot = -396266.0360 BOND = 1436.4638 ANGLE = 3711.4337 DIHED = 5343.7657 1-4 NB = 1797.5557 1-4 EEL = 24384.9412 VDWAALS = 52534.7700 EELEC = -485474.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 161378.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318194.5568 EKtot = 77945.1914 EPtot = -396139.7482 BOND = 1390.5024 ANGLE = 3708.7016 DIHED = 5381.2213 1-4 NB = 1796.5387 1-4 EEL = 24370.6416 VDWAALS = 52675.2608 EELEC = -485462.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 161379.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318193.7016 EKtot = 78317.6838 EPtot = -396511.3854 BOND = 1410.0734 ANGLE = 3675.8520 DIHED = 5383.7216 1-4 NB = 1778.6596 1-4 EEL = 24466.4165 VDWAALS = 52718.7127 EELEC = -485944.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 161380.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318194.8506 EKtot = 77854.1878 EPtot = -396049.0384 BOND = 1417.2619 ANGLE = 3691.3925 DIHED = 5353.0708 1-4 NB = 1782.7020 1-4 EEL = 24384.6561 VDWAALS = 52473.3391 EELEC = -485151.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 161381.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.3861 EKtot = 78068.6010 EPtot = -396263.9871 BOND = 1370.1234 ANGLE = 3659.3152 DIHED = 5356.7466 1-4 NB = 1774.4600 1-4 EEL = 24316.5278 VDWAALS = 52486.1910 EELEC = -485227.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 161382.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318196.2312 EKtot = 78134.1007 EPtot = -396330.3319 BOND = 1420.7163 ANGLE = 3662.2030 DIHED = 5380.2405 1-4 NB = 1785.9990 1-4 EEL = 24392.4910 VDWAALS = 52243.3661 EELEC = -485215.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7582E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 161383.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318195.5032 EKtot = 78078.7439 EPtot = -396274.2471 BOND = 1371.6010 ANGLE = 3713.2361 DIHED = 5394.5512 1-4 NB = 1775.8184 1-4 EEL = 24386.5128 VDWAALS = 52563.9391 EELEC = -485479.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 161384.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318194.1644 EKtot = 78072.4789 EPtot = -396266.6432 BOND = 1367.4291 ANGLE = 3683.6964 DIHED = 5349.5221 1-4 NB = 1811.6325 1-4 EEL = 24353.9589 VDWAALS = 52140.8699 EELEC = -484973.7520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 161385.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318195.6055 EKtot = 77978.4139 EPtot = -396174.0193 BOND = 1434.4435 ANGLE = 3650.8193 DIHED = 5393.8218 1-4 NB = 1787.6237 1-4 EEL = 24381.5668 VDWAALS = 52340.6949 EELEC = -485162.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 161386.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318194.2058 EKtot = 77777.2467 EPtot = -395971.4525 BOND = 1385.7192 ANGLE = 3721.4574 DIHED = 5350.1994 1-4 NB = 1793.2463 1-4 EEL = 24406.8050 VDWAALS = 52746.0372 EELEC = -485374.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 161387.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318196.3442 EKtot = 78357.9473 EPtot = -396554.2915 BOND = 1388.8460 ANGLE = 3671.8564 DIHED = 5412.4579 1-4 NB = 1759.0275 1-4 EEL = 24353.0966 VDWAALS = 52915.9500 EELEC = -486055.5257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 161388.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318196.0457 EKtot = 78518.7296 EPtot = -396714.7753 BOND = 1403.3298 ANGLE = 3682.1694 DIHED = 5374.5161 1-4 NB = 1784.1247 1-4 EEL = 24383.1888 VDWAALS = 53049.8134 EELEC = -486391.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3678E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 161389.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318194.6359 EKtot = 78392.0572 EPtot = -396586.6930 BOND = 1376.3085 ANGLE = 3701.4909 DIHED = 5399.0049 1-4 NB = 1796.1086 1-4 EEL = 24290.9113 VDWAALS = 52615.2383 EELEC = -485765.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 161390.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318195.4965 EKtot = 78057.4735 EPtot = -396252.9699 BOND = 1400.9507 ANGLE = 3641.0833 DIHED = 5355.5957 1-4 NB = 1764.3890 1-4 EEL = 24304.0919 VDWAALS = 52314.2669 EELEC = -485033.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 161391.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318195.9962 EKtot = 77934.6782 EPtot = -396130.6744 BOND = 1329.3810 ANGLE = 3727.4593 DIHED = 5370.4260 1-4 NB = 1819.4361 1-4 EEL = 24377.9745 VDWAALS = 52554.0761 EELEC = -485309.4274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 161392.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318196.4384 EKtot = 78171.2827 EPtot = -396367.7211 BOND = 1408.3313 ANGLE = 3661.9118 DIHED = 5336.0160 1-4 NB = 1776.4853 1-4 EEL = 24422.7856 VDWAALS = 52806.2428 EELEC = -485779.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 161393.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318196.8011 EKtot = 78138.9172 EPtot = -396335.7183 BOND = 1413.7024 ANGLE = 3676.7229 DIHED = 5353.2773 1-4 NB = 1805.3996 1-4 EEL = 24378.4354 VDWAALS = 52348.8553 EELEC = -485312.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 161394.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318197.4434 EKtot = 77988.7906 EPtot = -396186.2340 BOND = 1358.6016 ANGLE = 3638.1530 DIHED = 5378.1477 1-4 NB = 1808.6667 1-4 EEL = 24452.7477 VDWAALS = 52565.6849 EELEC = -485388.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 161395.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318197.0748 EKtot = 78219.6660 EPtot = -396416.7408 BOND = 1350.8221 ANGLE = 3752.7413 DIHED = 5414.0168 1-4 NB = 1785.9385 1-4 EEL = 24338.1779 VDWAALS = 52830.4359 EELEC = -485888.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7553E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 161396.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318196.5497 EKtot = 78405.2989 EPtot = -396601.8485 BOND = 1398.4893 ANGLE = 3680.4184 DIHED = 5393.5257 1-4 NB = 1783.4366 1-4 EEL = 24364.9483 VDWAALS = 52198.5450 EELEC = -485421.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 161397.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318195.7131 EKtot = 78163.7278 EPtot = -396359.4409 BOND = 1421.1792 ANGLE = 3685.6955 DIHED = 5384.8500 1-4 NB = 1766.6188 1-4 EEL = 24334.7629 VDWAALS = 51804.9103 EELEC = -484757.4576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 161398.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318195.6294 EKtot = 78226.1949 EPtot = -396421.8243 BOND = 1400.4054 ANGLE = 3731.6519 DIHED = 5398.1877 1-4 NB = 1765.0471 1-4 EEL = 24340.6113 VDWAALS = 52574.7247 EELEC = -485632.4523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9593E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 161399.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318196.1445 EKtot = 77949.4925 EPtot = -396145.6370 BOND = 1416.6003 ANGLE = 3685.9837 DIHED = 5397.2749 1-4 NB = 1786.2596 1-4 EEL = 24397.5992 VDWAALS = 52437.6192 EELEC = -485266.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 161400.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318196.3655 EKtot = 78218.1833 EPtot = -396414.5488 BOND = 1417.0273 ANGLE = 3609.5994 DIHED = 5393.5552 1-4 NB = 1803.6600 1-4 EEL = 24423.0493 VDWAALS = 52136.4493 EELEC = -485197.8894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 161401.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318195.4161 EKtot = 77983.8905 EPtot = -396179.3065 BOND = 1372.7931 ANGLE = 3676.7443 DIHED = 5353.8853 1-4 NB = 1765.8730 1-4 EEL = 24348.3031 VDWAALS = 52538.0370 EELEC = -485234.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 161402.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318194.7115 EKtot = 78165.2229 EPtot = -396359.9344 BOND = 1387.9404 ANGLE = 3616.7028 DIHED = 5417.0316 1-4 NB = 1781.0085 1-4 EEL = 24365.8017 VDWAALS = 52469.2146 EELEC = -485397.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6171E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 161403.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318193.5100 EKtot = 78267.9675 EPtot = -396461.4775 BOND = 1307.8727 ANGLE = 3708.4959 DIHED = 5397.5183 1-4 NB = 1783.7144 1-4 EEL = 24343.0102 VDWAALS = 52558.5964 EELEC = -485560.6854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 161404.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318196.2257 EKtot = 78180.1047 EPtot = -396376.3303 BOND = 1402.6837 ANGLE = 3676.0008 DIHED = 5377.6786 1-4 NB = 1791.1191 1-4 EEL = 24345.0124 VDWAALS = 52350.7564 EELEC = -485319.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 161405.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318194.7843 EKtot = 78083.8756 EPtot = -396278.6599 BOND = 1393.2105 ANGLE = 3746.8423 DIHED = 5383.5765 1-4 NB = 1812.1725 1-4 EEL = 24338.6359 VDWAALS = 52375.2282 EELEC = -485328.3259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 161406.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318194.5519 EKtot = 77833.5040 EPtot = -396028.0559 BOND = 1404.9126 ANGLE = 3641.0451 DIHED = 5388.1304 1-4 NB = 1792.2559 1-4 EEL = 24389.8594 VDWAALS = 52321.3373 EELEC = -484965.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 161407.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318194.5185 EKtot = 77931.1186 EPtot = -396125.6371 BOND = 1347.3689 ANGLE = 3766.4064 DIHED = 5392.4685 1-4 NB = 1812.6328 1-4 EEL = 24420.2147 VDWAALS = 52089.6063 EELEC = -484954.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 161408.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318195.0969 EKtot = 78037.3405 EPtot = -396232.4374 BOND = 1434.5043 ANGLE = 3624.4038 DIHED = 5430.5757 1-4 NB = 1798.8069 1-4 EEL = 24408.2238 VDWAALS = 51948.6794 EELEC = -484877.6313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 161409.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318195.6614 EKtot = 78148.8285 EPtot = -396344.4899 BOND = 1342.3517 ANGLE = 3680.1448 DIHED = 5345.6939 1-4 NB = 1803.8510 1-4 EEL = 24379.4707 VDWAALS = 52608.2026 EELEC = -485504.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 161410.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318194.8467 EKtot = 77935.9546 EPtot = -396130.8012 BOND = 1398.8517 ANGLE = 3696.2971 DIHED = 5435.2047 1-4 NB = 1754.5491 1-4 EEL = 24371.8920 VDWAALS = 52693.6362 EELEC = -485481.2320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 161411.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318194.3161 EKtot = 77821.6863 EPtot = -396016.0024 BOND = 1394.8528 ANGLE = 3775.2612 DIHED = 5424.9378 1-4 NB = 1792.7408 1-4 EEL = 24328.2853 VDWAALS = 52330.3761 EELEC = -485062.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 161412.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318195.1738 EKtot = 78199.9540 EPtot = -396395.1278 BOND = 1408.1555 ANGLE = 3730.3776 DIHED = 5388.7091 1-4 NB = 1783.7742 1-4 EEL = 24367.2696 VDWAALS = 52899.2370 EELEC = -485972.6508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 161413.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318195.9235 EKtot = 78179.7471 EPtot = -396375.6706 BOND = 1386.6332 ANGLE = 3706.6956 DIHED = 5400.2074 1-4 NB = 1784.8884 1-4 EEL = 24369.4520 VDWAALS = 52791.0465 EELEC = -485814.5936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 161414.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318195.3407 EKtot = 77972.3816 EPtot = -396167.7223 BOND = 1413.2527 ANGLE = 3688.6733 DIHED = 5354.4507 1-4 NB = 1778.8150 1-4 EEL = 24383.4907 VDWAALS = 52362.8011 EELEC = -485149.2057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 161415.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318196.4814 EKtot = 77963.0536 EPtot = -396159.5350 BOND = 1429.4820 ANGLE = 3717.4811 DIHED = 5315.3936 1-4 NB = 1780.0871 1-4 EEL = 24331.8423 VDWAALS = 52420.7580 EELEC = -485154.5792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 161416.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318194.6121 EKtot = 78219.2571 EPtot = -396413.8692 BOND = 1391.3249 ANGLE = 3684.5962 DIHED = 5372.9039 1-4 NB = 1754.2585 1-4 EEL = 24388.0486 VDWAALS = 52532.0755 EELEC = -485537.0769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 161417.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318193.5012 EKtot = 78176.3588 EPtot = -396369.8600 BOND = 1348.4727 ANGLE = 3755.7128 DIHED = 5406.8750 1-4 NB = 1799.3079 1-4 EEL = 24362.3919 VDWAALS = 52646.2434 EELEC = -485688.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 161418.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318195.0797 EKtot = 78285.7016 EPtot = -396480.7813 BOND = 1463.1777 ANGLE = 3660.8187 DIHED = 5362.7106 1-4 NB = 1789.4209 1-4 EEL = 24324.2324 VDWAALS = 52761.8917 EELEC = -485843.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 161419.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318194.4736 EKtot = 77988.7633 EPtot = -396183.2369 BOND = 1369.9678 ANGLE = 3791.0578 DIHED = 5387.1254 1-4 NB = 1818.1793 1-4 EEL = 24327.4862 VDWAALS = 52086.8101 EELEC = -484963.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 161420.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318194.3792 EKtot = 77753.9107 EPtot = -395948.2899 BOND = 1412.3179 ANGLE = 3739.2983 DIHED = 5431.5055 1-4 NB = 1806.3051 1-4 EEL = 24389.1850 VDWAALS = 52039.1954 EELEC = -484766.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 161421.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318194.5578 EKtot = 78112.7802 EPtot = -396307.3380 BOND = 1425.1532 ANGLE = 3660.6999 DIHED = 5373.9738 1-4 NB = 1808.4331 1-4 EEL = 24418.2253 VDWAALS = 51999.1639 EELEC = -484992.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 161422.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318195.6044 EKtot = 78471.8665 EPtot = -396667.4709 BOND = 1427.4867 ANGLE = 3688.5150 DIHED = 5356.1711 1-4 NB = 1770.9534 1-4 EEL = 24321.0551 VDWAALS = 52106.5346 EELEC = -485338.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 161423.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318193.0656 EKtot = 77804.8019 EPtot = -395997.8676 BOND = 1433.5940 ANGLE = 3737.9630 DIHED = 5366.8939 1-4 NB = 1800.7672 1-4 EEL = 24347.2117 VDWAALS = 51967.0691 EELEC = -484651.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 161424.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318194.6584 EKtot = 78265.0616 EPtot = -396459.7200 BOND = 1450.5785 ANGLE = 3625.8627 DIHED = 5396.7507 1-4 NB = 1796.6331 1-4 EEL = 24344.2889 VDWAALS = 52421.4991 EELEC = -485495.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 161425.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318195.3219 EKtot = 78409.6765 EPtot = -396604.9984 BOND = 1444.8327 ANGLE = 3666.3155 DIHED = 5327.9327 1-4 NB = 1745.6468 1-4 EEL = 24354.4410 VDWAALS = 52746.7288 EELEC = -485890.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7818E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 161426.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318195.5158 EKtot = 78317.6776 EPtot = -396513.1935 BOND = 1412.4069 ANGLE = 3647.8783 DIHED = 5373.6274 1-4 NB = 1815.4223 1-4 EEL = 24404.7311 VDWAALS = 52709.1581 EELEC = -485876.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 161427.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318195.4356 EKtot = 78214.6671 EPtot = -396410.1027 BOND = 1392.1095 ANGLE = 3600.0407 DIHED = 5381.6083 1-4 NB = 1810.3086 1-4 EEL = 24440.3553 VDWAALS = 52568.3031 EELEC = -485602.8283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 161428.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318195.2738 EKtot = 77925.8147 EPtot = -396121.0885 BOND = 1331.3487 ANGLE = 3733.5410 DIHED = 5395.5565 1-4 NB = 1802.9995 1-4 EEL = 24372.0856 VDWAALS = 52475.7821 EELEC = -485232.4019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 161429.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318195.6655 EKtot = 78012.9226 EPtot = -396208.5881 BOND = 1383.4836 ANGLE = 3659.4863 DIHED = 5374.4169 1-4 NB = 1800.4713 1-4 EEL = 24409.2453 VDWAALS = 52398.4327 EELEC = -485234.1242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 161430.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318193.1633 EKtot = 78038.6241 EPtot = -396231.7874 BOND = 1406.0726 ANGLE = 3711.6846 DIHED = 5383.1744 1-4 NB = 1807.1959 1-4 EEL = 24408.9705 VDWAALS = 52407.4825 EELEC = -485356.3680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 161431.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318193.8418 EKtot = 78106.1792 EPtot = -396300.0210 BOND = 1419.1786 ANGLE = 3733.5313 DIHED = 5403.1278 1-4 NB = 1788.8253 1-4 EEL = 24333.3044 VDWAALS = 52284.1024 EELEC = -485262.0909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 161432.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318193.5202 EKtot = 77887.7786 EPtot = -396081.2988 BOND = 1388.0576 ANGLE = 3802.8287 DIHED = 5376.2403 1-4 NB = 1800.1094 1-4 EEL = 24346.9343 VDWAALS = 52590.5139 EELEC = -485385.9831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 161433.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318193.3156 EKtot = 77901.0601 EPtot = -396094.3757 BOND = 1391.4419 ANGLE = 3689.6985 DIHED = 5384.3200 1-4 NB = 1804.9041 1-4 EEL = 24351.0005 VDWAALS = 52578.9777 EELEC = -485294.7184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 161434.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318194.4324 EKtot = 78122.7203 EPtot = -396317.1527 BOND = 1412.1338 ANGLE = 3697.4183 DIHED = 5353.3855 1-4 NB = 1806.9886 1-4 EEL = 24324.1945 VDWAALS = 52540.8301 EELEC = -485452.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 161435.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318194.0763 EKtot = 78262.3242 EPtot = -396456.4005 BOND = 1369.2765 ANGLE = 3731.5060 DIHED = 5417.9282 1-4 NB = 1778.1171 1-4 EEL = 24358.2713 VDWAALS = 52373.3280 EELEC = -485484.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 161436.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318194.7331 EKtot = 78173.2863 EPtot = -396368.0194 BOND = 1381.7414 ANGLE = 3716.5994 DIHED = 5423.6839 1-4 NB = 1765.4509 1-4 EEL = 24382.0997 VDWAALS = 52413.3024 EELEC = -485450.8971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 161437.000 TEMP(K) = 299.71 PRESS = 0.0 Etot = -318192.6168 EKtot = 77622.2083 EPtot = -395814.8252 BOND = 1449.5376 ANGLE = 3675.4880 DIHED = 5394.9588 1-4 NB = 1800.9419 1-4 EEL = 24368.4767 VDWAALS = 52001.4471 EELEC = -484505.6752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 161438.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318194.9809 EKtot = 77896.8372 EPtot = -396091.8181 BOND = 1405.9934 ANGLE = 3759.6551 DIHED = 5369.5538 1-4 NB = 1784.5981 1-4 EEL = 24325.2478 VDWAALS = 52192.1913 EELEC = -484929.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 161439.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318194.3365 EKtot = 78166.6764 EPtot = -396361.0129 BOND = 1412.7578 ANGLE = 3735.8052 DIHED = 5381.5051 1-4 NB = 1765.4664 1-4 EEL = 24362.4008 VDWAALS = 52202.4954 EELEC = -485221.4437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 161440.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318195.7400 EKtot = 78248.5979 EPtot = -396444.3379 BOND = 1369.0600 ANGLE = 3692.4124 DIHED = 5424.6006 1-4 NB = 1782.4177 1-4 EEL = 24325.2418 VDWAALS = 52348.3486 EELEC = -485386.4191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 161441.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318195.9022 EKtot = 78121.9755 EPtot = -396317.8777 BOND = 1425.3127 ANGLE = 3661.2178 DIHED = 5443.3220 1-4 NB = 1773.2326 1-4 EEL = 24386.6995 VDWAALS = 52181.4898 EELEC = -485189.1521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 161442.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318194.4159 EKtot = 78043.4360 EPtot = -396237.8519 BOND = 1382.4365 ANGLE = 3840.4851 DIHED = 5403.9463 1-4 NB = 1759.2346 1-4 EEL = 24334.6334 VDWAALS = 52478.4940 EELEC = -485437.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 161443.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318194.6114 EKtot = 78102.6267 EPtot = -396297.2381 BOND = 1405.6501 ANGLE = 3747.5255 DIHED = 5395.5083 1-4 NB = 1783.7264 1-4 EEL = 24300.8966 VDWAALS = 52258.6358 EELEC = -485189.1808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 161444.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318196.1742 EKtot = 78131.4703 EPtot = -396327.6445 BOND = 1436.2845 ANGLE = 3718.6227 DIHED = 5416.7315 1-4 NB = 1762.8539 1-4 EEL = 24315.1710 VDWAALS = 52239.4187 EELEC = -485216.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 161445.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318195.6033 EKtot = 78407.6610 EPtot = -396603.2644 BOND = 1368.6464 ANGLE = 3717.1324 DIHED = 5380.2416 1-4 NB = 1788.9607 1-4 EEL = 24435.5876 VDWAALS = 52792.5308 EELEC = -486086.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 161446.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318193.7048 EKtot = 77862.5416 EPtot = -396056.2464 BOND = 1444.7888 ANGLE = 3677.9528 DIHED = 5334.6967 1-4 NB = 1800.2540 1-4 EEL = 24368.3803 VDWAALS = 52942.8778 EELEC = -485625.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 161447.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318194.5871 EKtot = 78072.6386 EPtot = -396267.2257 BOND = 1408.2373 ANGLE = 3744.0508 DIHED = 5377.7311 1-4 NB = 1786.5371 1-4 EEL = 24332.2891 VDWAALS = 52593.5895 EELEC = -485509.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 161448.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318192.6355 EKtot = 77846.1790 EPtot = -396038.8145 BOND = 1403.7686 ANGLE = 3782.7640 DIHED = 5391.8498 1-4 NB = 1772.6060 1-4 EEL = 24356.2625 VDWAALS = 51863.3649 EELEC = -484609.4303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 161449.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318194.0766 EKtot = 77884.3872 EPtot = -396078.4638 BOND = 1426.6742 ANGLE = 3687.9007 DIHED = 5430.4651 1-4 NB = 1773.1696 1-4 EEL = 24375.1874 VDWAALS = 52366.4101 EELEC = -485138.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 161450.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318194.8209 EKtot = 78255.9686 EPtot = -396450.7895 BOND = 1409.7177 ANGLE = 3711.7788 DIHED = 5393.3169 1-4 NB = 1790.5126 1-4 EEL = 24390.8776 VDWAALS = 52788.6718 EELEC = -485935.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 161451.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318194.6608 EKtot = 78196.4274 EPtot = -396391.0882 BOND = 1386.7437 ANGLE = 3714.5958 DIHED = 5389.3613 1-4 NB = 1786.5154 1-4 EEL = 24298.8694 VDWAALS = 52655.1978 EELEC = -485622.3716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 161452.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318195.0834 EKtot = 77966.2304 EPtot = -396161.3138 BOND = 1373.9520 ANGLE = 3712.2438 DIHED = 5391.5777 1-4 NB = 1780.0264 1-4 EEL = 24330.0547 VDWAALS = 52605.4776 EELEC = -485354.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 161453.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318194.7267 EKtot = 78284.1455 EPtot = -396478.8723 BOND = 1438.1328 ANGLE = 3746.2486 DIHED = 5395.5688 1-4 NB = 1799.9423 1-4 EEL = 24277.8132 VDWAALS = 53060.8966 EELEC = -486197.4746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 161454.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318195.3941 EKtot = 78104.9112 EPtot = -396300.3053 BOND = 1461.8301 ANGLE = 3714.8877 DIHED = 5406.5879 1-4 NB = 1786.9839 1-4 EEL = 24334.1736 VDWAALS = 52152.5697 EELEC = -485157.3382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 161455.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318194.9225 EKtot = 78311.3565 EPtot = -396506.2790 BOND = 1380.4497 ANGLE = 3726.4677 DIHED = 5416.9295 1-4 NB = 1811.0589 1-4 EEL = 24396.9778 VDWAALS = 52654.7740 EELEC = -485892.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 161456.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318194.6544 EKtot = 77996.6187 EPtot = -396191.2731 BOND = 1475.8737 ANGLE = 3708.9743 DIHED = 5381.0542 1-4 NB = 1765.5325 1-4 EEL = 24335.0487 VDWAALS = 51864.4348 EELEC = -484722.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 161457.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318194.7138 EKtot = 77982.0013 EPtot = -396176.7150 BOND = 1357.0875 ANGLE = 3672.3050 DIHED = 5365.5552 1-4 NB = 1798.8976 1-4 EEL = 24422.8669 VDWAALS = 52679.4708 EELEC = -485472.8980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 161458.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318194.4170 EKtot = 77943.0442 EPtot = -396137.4612 BOND = 1368.1568 ANGLE = 3649.8460 DIHED = 5449.2857 1-4 NB = 1781.2919 1-4 EEL = 24383.4859 VDWAALS = 52235.0447 EELEC = -485004.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 161459.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318193.5153 EKtot = 78100.3869 EPtot = -396293.9022 BOND = 1359.5428 ANGLE = 3762.6662 DIHED = 5407.5995 1-4 NB = 1771.4179 1-4 EEL = 24316.1041 VDWAALS = 52350.9672 EELEC = -485262.1999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8031E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 161460.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318194.4846 EKtot = 78093.6049 EPtot = -396288.0895 BOND = 1383.5867 ANGLE = 3736.9638 DIHED = 5375.1607 1-4 NB = 1781.0026 1-4 EEL = 24301.1761 VDWAALS = 52642.0843 EELEC = -485508.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 161461.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318193.3382 EKtot = 78025.4635 EPtot = -396218.8016 BOND = 1396.6239 ANGLE = 3735.5091 DIHED = 5441.7659 1-4 NB = 1794.6794 1-4 EEL = 24358.4425 VDWAALS = 52791.3865 EELEC = -485737.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 161462.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318193.8026 EKtot = 78077.7525 EPtot = -396271.5551 BOND = 1466.9325 ANGLE = 3681.2945 DIHED = 5419.4497 1-4 NB = 1777.5269 1-4 EEL = 24390.3285 VDWAALS = 52663.1489 EELEC = -485670.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 161463.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318195.2461 EKtot = 78313.5203 EPtot = -396508.7664 BOND = 1424.0668 ANGLE = 3690.1615 DIHED = 5441.2682 1-4 NB = 1782.9853 1-4 EEL = 24405.3807 VDWAALS = 52159.3920 EELEC = -485412.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7228E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 161464.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318194.7941 EKtot = 77889.5324 EPtot = -396084.3265 BOND = 1427.6339 ANGLE = 3804.3415 DIHED = 5389.8054 1-4 NB = 1788.9420 1-4 EEL = 24293.5169 VDWAALS = 52309.9267 EELEC = -485098.4928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 161465.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318194.4630 EKtot = 78329.4505 EPtot = -396523.9135 BOND = 1372.7354 ANGLE = 3803.7714 DIHED = 5386.2889 1-4 NB = 1788.6406 1-4 EEL = 24364.1609 VDWAALS = 52503.4712 EELEC = -485742.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 161466.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318193.7758 EKtot = 78422.3102 EPtot = -396616.0860 BOND = 1364.4795 ANGLE = 3758.8262 DIHED = 5412.6613 1-4 NB = 1800.5428 1-4 EEL = 24332.7760 VDWAALS = 52740.0754 EELEC = -486025.4471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 161467.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318195.2016 EKtot = 77996.8892 EPtot = -396192.0909 BOND = 1400.3623 ANGLE = 3685.4171 DIHED = 5351.7237 1-4 NB = 1796.4008 1-4 EEL = 24375.7453 VDWAALS = 52218.1817 EELEC = -485019.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 161468.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318194.9014 EKtot = 78088.4210 EPtot = -396283.3224 BOND = 1349.3529 ANGLE = 3666.3211 DIHED = 5402.0653 1-4 NB = 1762.2087 1-4 EEL = 24294.3302 VDWAALS = 52486.5177 EELEC = -485244.1183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4290E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 161469.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318194.4543 EKtot = 78001.3204 EPtot = -396195.7747 BOND = 1375.5661 ANGLE = 3726.0129 DIHED = 5346.7268 1-4 NB = 1821.0315 1-4 EEL = 24433.3631 VDWAALS = 51926.8650 EELEC = -484825.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 161470.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318193.9556 EKtot = 78051.0656 EPtot = -396245.0212 BOND = 1394.3333 ANGLE = 3714.2143 DIHED = 5353.1018 1-4 NB = 1777.3584 1-4 EEL = 24372.4328 VDWAALS = 52805.1983 EELEC = -485661.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 161471.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318193.9666 EKtot = 78160.7449 EPtot = -396354.7115 BOND = 1395.6693 ANGLE = 3638.4081 DIHED = 5379.8094 1-4 NB = 1775.7026 1-4 EEL = 24349.7523 VDWAALS = 52453.5743 EELEC = -485347.6276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 161472.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318193.5589 EKtot = 77805.9265 EPtot = -395999.4853 BOND = 1352.3219 ANGLE = 3689.3139 DIHED = 5343.9981 1-4 NB = 1777.1351 1-4 EEL = 24331.7857 VDWAALS = 52445.0612 EELEC = -484939.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 161473.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318193.7588 EKtot = 78075.6011 EPtot = -396269.3599 BOND = 1339.8182 ANGLE = 3694.5063 DIHED = 5362.8331 1-4 NB = 1833.5987 1-4 EEL = 24450.7026 VDWAALS = 52615.4204 EELEC = -485566.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 161474.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318196.2735 EKtot = 78043.8516 EPtot = -396240.1251 BOND = 1413.7683 ANGLE = 3711.7731 DIHED = 5337.0535 1-4 NB = 1789.4526 1-4 EEL = 24416.8442 VDWAALS = 52430.8176 EELEC = -485339.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 161475.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318193.4850 EKtot = 77813.4166 EPtot = -396006.9016 BOND = 1421.5846 ANGLE = 3688.0082 DIHED = 5337.2651 1-4 NB = 1775.9090 1-4 EEL = 24319.4192 VDWAALS = 52491.2633 EELEC = -485040.3510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 161476.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318194.3978 EKtot = 78032.3365 EPtot = -396226.7343 BOND = 1403.8473 ANGLE = 3663.3551 DIHED = 5377.6712 1-4 NB = 1786.8854 1-4 EEL = 24329.0991 VDWAALS = 53261.1275 EELEC = -486048.7199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 161477.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318194.2645 EKtot = 78018.8959 EPtot = -396213.1604 BOND = 1382.3633 ANGLE = 3716.5128 DIHED = 5404.6656 1-4 NB = 1781.2447 1-4 EEL = 24395.6775 VDWAALS = 52980.6059 EELEC = -485874.2302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 161478.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318195.0283 EKtot = 78060.5182 EPtot = -396255.5465 BOND = 1380.3117 ANGLE = 3683.5957 DIHED = 5399.8492 1-4 NB = 1806.9590 1-4 EEL = 24350.4563 VDWAALS = 52584.2436 EELEC = -485460.9620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 161479.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318194.8414 EKtot = 77780.4158 EPtot = -395975.2572 BOND = 1375.1990 ANGLE = 3704.4605 DIHED = 5407.8583 1-4 NB = 1756.4365 1-4 EEL = 24299.0977 VDWAALS = 52467.4783 EELEC = -484985.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 161480.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318195.2264 EKtot = 78184.1489 EPtot = -396379.3753 BOND = 1382.5072 ANGLE = 3719.5836 DIHED = 5408.9402 1-4 NB = 1775.5905 1-4 EEL = 24382.5623 VDWAALS = 52761.6020 EELEC = -485810.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 161481.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318194.6424 EKtot = 77935.1098 EPtot = -396129.7522 BOND = 1403.7367 ANGLE = 3698.7686 DIHED = 5396.9174 1-4 NB = 1755.3505 1-4 EEL = 24271.0817 VDWAALS = 52583.5936 EELEC = -485239.2006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 161482.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318195.1064 EKtot = 77761.1432 EPtot = -395956.2496 BOND = 1360.0576 ANGLE = 3653.3263 DIHED = 5379.2333 1-4 NB = 1791.9658 1-4 EEL = 24317.2498 VDWAALS = 52135.0768 EELEC = -484593.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 161483.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318193.2230 EKtot = 78261.7144 EPtot = -396454.9375 BOND = 1430.5428 ANGLE = 3718.0689 DIHED = 5360.1666 1-4 NB = 1767.0063 1-4 EEL = 24368.2329 VDWAALS = 52524.2299 EELEC = -485623.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 161484.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318194.9842 EKtot = 78090.7309 EPtot = -396285.7150 BOND = 1372.0466 ANGLE = 3678.9271 DIHED = 5338.7602 1-4 NB = 1781.9024 1-4 EEL = 24390.1778 VDWAALS = 52077.6397 EELEC = -484925.1688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 161485.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318195.0830 EKtot = 78048.1294 EPtot = -396243.2125 BOND = 1323.8442 ANGLE = 3678.1172 DIHED = 5396.3596 1-4 NB = 1794.6191 1-4 EEL = 24416.7650 VDWAALS = 52243.5861 EELEC = -485096.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 161486.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318194.5141 EKtot = 78144.5460 EPtot = -396339.0600 BOND = 1389.3603 ANGLE = 3696.6109 DIHED = 5371.7606 1-4 NB = 1749.6588 1-4 EEL = 24285.6341 VDWAALS = 52475.1306 EELEC = -485307.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 161487.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318195.2142 EKtot = 78427.3473 EPtot = -396622.5614 BOND = 1370.9252 ANGLE = 3691.6741 DIHED = 5372.7513 1-4 NB = 1821.2126 1-4 EEL = 24331.7170 VDWAALS = 52636.9915 EELEC = -485847.8331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 161488.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318196.7532 EKtot = 78496.9229 EPtot = -396693.6760 BOND = 1374.6786 ANGLE = 3653.5917 DIHED = 5389.1710 1-4 NB = 1761.9117 1-4 EEL = 24353.7944 VDWAALS = 52772.9818 EELEC = -485999.8052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 161489.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318194.4029 EKtot = 78361.4393 EPtot = -396555.8422 BOND = 1379.2286 ANGLE = 3667.6113 DIHED = 5395.9716 1-4 NB = 1814.3483 1-4 EEL = 24398.0516 VDWAALS = 52928.4608 EELEC = -486139.5143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 161490.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318195.0530 EKtot = 78168.6193 EPtot = -396363.6723 BOND = 1395.3225 ANGLE = 3679.0563 DIHED = 5385.7846 1-4 NB = 1787.9258 1-4 EEL = 24331.2805 VDWAALS = 52504.8119 EELEC = -485447.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5689E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 161491.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318194.3791 EKtot = 77883.8536 EPtot = -396078.2326 BOND = 1373.3117 ANGLE = 3660.4795 DIHED = 5430.9501 1-4 NB = 1782.3503 1-4 EEL = 24295.1207 VDWAALS = 52483.6406 EELEC = -485104.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 161492.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318194.1141 EKtot = 78129.3670 EPtot = -396323.4810 BOND = 1335.6068 ANGLE = 3740.8459 DIHED = 5335.5975 1-4 NB = 1791.2924 1-4 EEL = 24362.6849 VDWAALS = 52735.9783 EELEC = -485625.4869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 161493.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318192.7998 EKtot = 77761.0388 EPtot = -395953.8386 BOND = 1383.0193 ANGLE = 3707.5588 DIHED = 5371.0532 1-4 NB = 1777.5972 1-4 EEL = 24332.3725 VDWAALS = 52506.0791 EELEC = -485031.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 161494.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318193.9157 EKtot = 78048.7481 EPtot = -396242.6638 BOND = 1404.8555 ANGLE = 3755.3007 DIHED = 5401.4280 1-4 NB = 1758.3037 1-4 EEL = 24306.8652 VDWAALS = 52175.6828 EELEC = -485045.0997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 161495.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318193.2058 EKtot = 77961.9546 EPtot = -396155.1605 BOND = 1375.0815 ANGLE = 3633.4664 DIHED = 5361.4072 1-4 NB = 1781.3383 1-4 EEL = 24406.0987 VDWAALS = 52417.7170 EELEC = -485130.2696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 161496.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318195.5399 EKtot = 77976.4132 EPtot = -396171.9531 BOND = 1323.6180 ANGLE = 3732.0975 DIHED = 5390.7673 1-4 NB = 1812.0810 1-4 EEL = 24456.8342 VDWAALS = 52651.9919 EELEC = -485539.3429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 161497.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318196.0538 EKtot = 78413.0479 EPtot = -396609.1017 BOND = 1425.7333 ANGLE = 3635.2458 DIHED = 5360.4069 1-4 NB = 1790.3953 1-4 EEL = 24398.9670 VDWAALS = 52205.6510 EELEC = -485425.5010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 161498.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318194.8571 EKtot = 78209.3237 EPtot = -396404.1808 BOND = 1404.5363 ANGLE = 3669.4913 DIHED = 5336.8307 1-4 NB = 1789.6314 1-4 EEL = 24390.4072 VDWAALS = 52145.6301 EELEC = -485140.7079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 161499.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318195.6390 EKtot = 78190.6402 EPtot = -396386.2792 BOND = 1429.3253 ANGLE = 3656.7783 DIHED = 5382.3342 1-4 NB = 1748.9875 1-4 EEL = 24312.5904 VDWAALS = 52256.7744 EELEC = -485173.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 161500.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318195.2929 EKtot = 78165.3553 EPtot = -396360.6481 BOND = 1390.7660 ANGLE = 3656.7756 DIHED = 5370.1531 1-4 NB = 1757.9526 1-4 EEL = 24327.4198 VDWAALS = 51948.3603 EELEC = -484812.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1377E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 161501.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318196.0664 EKtot = 78178.1558 EPtot = -396374.2222 BOND = 1369.2477 ANGLE = 3660.0474 DIHED = 5385.1370 1-4 NB = 1813.0561 1-4 EEL = 24364.6162 VDWAALS = 52837.3363 EELEC = -485803.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9324E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 161502.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318194.6356 EKtot = 78016.9004 EPtot = -396211.5361 BOND = 1367.0721 ANGLE = 3681.9489 DIHED = 5382.3024 1-4 NB = 1800.1157 1-4 EEL = 24345.5159 VDWAALS = 52225.1711 EELEC = -485013.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5484E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 161503.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318195.5003 EKtot = 78104.3123 EPtot = -396299.8126 BOND = 1426.5063 ANGLE = 3675.6168 DIHED = 5373.1091 1-4 NB = 1766.0087 1-4 EEL = 24326.3712 VDWAALS = 52224.1212 EELEC = -485091.5458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9606E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 161504.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318194.7237 EKtot = 78106.2458 EPtot = -396300.9695 BOND = 1447.3157 ANGLE = 3673.4624 DIHED = 5345.7966 1-4 NB = 1772.3211 1-4 EEL = 24361.5248 VDWAALS = 52096.8047 EELEC = -484998.1949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 161505.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318193.7362 EKtot = 78033.3624 EPtot = -396227.0986 BOND = 1387.9734 ANGLE = 3677.3234 DIHED = 5380.9444 1-4 NB = 1783.3005 1-4 EEL = 24395.3066 VDWAALS = 52127.2699 EELEC = -484979.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 161506.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318195.3555 EKtot = 78112.8988 EPtot = -396308.2544 BOND = 1392.5915 ANGLE = 3712.6479 DIHED = 5408.6052 1-4 NB = 1757.4815 1-4 EEL = 24374.2387 VDWAALS = 52320.6486 EELEC = -485274.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 161507.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318193.8581 EKtot = 78289.8654 EPtot = -396483.7235 BOND = 1333.2555 ANGLE = 3677.0941 DIHED = 5401.0557 1-4 NB = 1804.6551 1-4 EEL = 24330.7095 VDWAALS = 52466.6374 EELEC = -485497.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 161508.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318195.8500 EKtot = 78202.0975 EPtot = -396397.9474 BOND = 1403.4178 ANGLE = 3702.8686 DIHED = 5420.9343 1-4 NB = 1782.0967 1-4 EEL = 24344.2307 VDWAALS = 52667.3800 EELEC = -485718.8755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 161509.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318195.2307 EKtot = 77963.3240 EPtot = -396158.5547 BOND = 1333.8010 ANGLE = 3717.9965 DIHED = 5362.5361 1-4 NB = 1763.2897 1-4 EEL = 24374.1859 VDWAALS = 52643.1631 EELEC = -485353.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 161510.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318196.4819 EKtot = 78359.2833 EPtot = -396555.7652 BOND = 1363.5861 ANGLE = 3731.4020 DIHED = 5407.5527 1-4 NB = 1765.5828 1-4 EEL = 24328.7812 VDWAALS = 52425.7017 EELEC = -485578.3717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 161511.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318194.1191 EKtot = 78101.2926 EPtot = -396295.4118 BOND = 1392.9771 ANGLE = 3719.0999 DIHED = 5377.0298 1-4 NB = 1787.7009 1-4 EEL = 24405.5011 VDWAALS = 52167.8687 EELEC = -485145.5892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 161512.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318196.2114 EKtot = 78042.4619 EPtot = -396238.6734 BOND = 1379.0309 ANGLE = 3641.3457 DIHED = 5359.0093 1-4 NB = 1808.0338 1-4 EEL = 24422.8885 VDWAALS = 52197.1581 EELEC = -485046.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 161513.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318194.1426 EKtot = 78145.7436 EPtot = -396339.8861 BOND = 1428.8268 ANGLE = 3633.1159 DIHED = 5382.3474 1-4 NB = 1797.0817 1-4 EEL = 24347.0567 VDWAALS = 52499.9671 EELEC = -485428.2817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 161514.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318194.0257 EKtot = 78143.5786 EPtot = -396337.6044 BOND = 1379.2970 ANGLE = 3692.4311 DIHED = 5405.5966 1-4 NB = 1787.4743 1-4 EEL = 24420.2241 VDWAALS = 52480.1950 EELEC = -485502.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 161515.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318194.4617 EKtot = 78227.3632 EPtot = -396421.8249 BOND = 1419.7937 ANGLE = 3654.9901 DIHED = 5365.6299 1-4 NB = 1767.2734 1-4 EEL = 24425.7918 VDWAALS = 52553.5592 EELEC = -485608.8629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 161516.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318194.6858 EKtot = 77990.5139 EPtot = -396185.1997 BOND = 1339.3348 ANGLE = 3663.3368 DIHED = 5428.3587 1-4 NB = 1781.9298 1-4 EEL = 24349.8625 VDWAALS = 52146.2618 EELEC = -484894.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 161517.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318193.3193 EKtot = 78217.6503 EPtot = -396410.9695 BOND = 1399.9123 ANGLE = 3724.3541 DIHED = 5361.3008 1-4 NB = 1759.7997 1-4 EEL = 24373.2455 VDWAALS = 52589.7062 EELEC = -485619.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6456E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 161518.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318194.3341 EKtot = 78053.1865 EPtot = -396247.5206 BOND = 1358.1809 ANGLE = 3695.0296 DIHED = 5312.6537 1-4 NB = 1783.8427 1-4 EEL = 24396.3377 VDWAALS = 52566.6770 EELEC = -485360.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 161519.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318194.5207 EKtot = 77886.0327 EPtot = -396080.5534 BOND = 1374.4269 ANGLE = 3677.7515 DIHED = 5426.3743 1-4 NB = 1764.5152 1-4 EEL = 24320.6063 VDWAALS = 52797.8124 EELEC = -485442.0400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 161520.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318195.4783 EKtot = 78321.9816 EPtot = -396517.4599 BOND = 1342.4389 ANGLE = 3664.9050 DIHED = 5368.1015 1-4 NB = 1822.3332 1-4 EEL = 24448.7786 VDWAALS = 52298.0203 EELEC = -485462.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 161521.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318193.9905 EKtot = 78232.9857 EPtot = -396426.9761 BOND = 1358.4335 ANGLE = 3663.0071 DIHED = 5360.9788 1-4 NB = 1798.5147 1-4 EEL = 24408.9606 VDWAALS = 52464.5913 EELEC = -485481.4623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 161522.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318194.1667 EKtot = 78026.7376 EPtot = -396220.9043 BOND = 1400.7472 ANGLE = 3670.0576 DIHED = 5406.6314 1-4 NB = 1777.9973 1-4 EEL = 24427.1772 VDWAALS = 52503.9605 EELEC = -485407.4755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 161523.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318196.1966 EKtot = 78093.7701 EPtot = -396289.9667 BOND = 1381.6482 ANGLE = 3576.2391 DIHED = 5363.3561 1-4 NB = 1794.6747 1-4 EEL = 24401.6829 VDWAALS = 52015.5729 EELEC = -484823.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 161524.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318192.5582 EKtot = 77849.1165 EPtot = -396041.6747 BOND = 1428.6930 ANGLE = 3670.8185 DIHED = 5416.2065 1-4 NB = 1774.6826 1-4 EEL = 24365.4205 VDWAALS = 52120.9335 EELEC = -484818.4293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 161525.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318194.4312 EKtot = 78281.0703 EPtot = -396475.5015 BOND = 1381.7244 ANGLE = 3694.4522 DIHED = 5371.9977 1-4 NB = 1757.6442 1-4 EEL = 24384.2778 VDWAALS = 52530.1910 EELEC = -485595.7888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9564E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 161526.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318194.5479 EKtot = 78048.4211 EPtot = -396242.9691 BOND = 1348.5293 ANGLE = 3672.3009 DIHED = 5411.3455 1-4 NB = 1776.4367 1-4 EEL = 24353.0111 VDWAALS = 52982.0980 EELEC = -485786.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5469E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 161527.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318193.6651 EKtot = 78045.0171 EPtot = -396238.6821 BOND = 1398.9098 ANGLE = 3747.1756 DIHED = 5390.9865 1-4 NB = 1772.2221 1-4 EEL = 24389.7489 VDWAALS = 51791.1637 EELEC = -484728.8888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 161528.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318194.6693 EKtot = 78141.3323 EPtot = -396336.0015 BOND = 1402.7572 ANGLE = 3674.7253 DIHED = 5384.6692 1-4 NB = 1749.5643 1-4 EEL = 24367.2460 VDWAALS = 52655.7048 EELEC = -485570.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 161529.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318192.7458 EKtot = 77922.0525 EPtot = -396114.7983 BOND = 1389.5993 ANGLE = 3682.5071 DIHED = 5438.3604 1-4 NB = 1786.6363 1-4 EEL = 24369.3063 VDWAALS = 52552.3163 EELEC = -485333.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6398E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 161530.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318195.3469 EKtot = 78103.5448 EPtot = -396298.8917 BOND = 1428.8732 ANGLE = 3683.2953 DIHED = 5386.4349 1-4 NB = 1783.3552 1-4 EEL = 24411.2972 VDWAALS = 52347.6245 EELEC = -485339.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 161531.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318194.6347 EKtot = 78208.1476 EPtot = -396402.7822 BOND = 1378.3635 ANGLE = 3658.4330 DIHED = 5351.7282 1-4 NB = 1770.5242 1-4 EEL = 24383.2283 VDWAALS = 52220.2661 EELEC = -485165.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 161532.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318194.3005 EKtot = 78089.0574 EPtot = -396283.3579 BOND = 1346.5279 ANGLE = 3649.5206 DIHED = 5391.6004 1-4 NB = 1768.7752 1-4 EEL = 24417.3331 VDWAALS = 52537.8788 EELEC = -485394.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5769E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 161533.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318197.1219 EKtot = 78059.2789 EPtot = -396256.4008 BOND = 1374.6807 ANGLE = 3633.0125 DIHED = 5399.1381 1-4 NB = 1784.2348 1-4 EEL = 24371.6033 VDWAALS = 52403.9538 EELEC = -485223.0241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 161534.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318195.2998 EKtot = 78258.5779 EPtot = -396453.8778 BOND = 1379.0824 ANGLE = 3679.8529 DIHED = 5383.4769 1-4 NB = 1762.5242 1-4 EEL = 24371.1400 VDWAALS = 52849.9728 EELEC = -485879.9270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 161535.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318195.6988 EKtot = 78342.3677 EPtot = -396538.0665 BOND = 1351.4132 ANGLE = 3658.3355 DIHED = 5343.9624 1-4 NB = 1790.2201 1-4 EEL = 24434.8142 VDWAALS = 52813.5264 EELEC = -485930.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9550E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 161536.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318192.7844 EKtot = 78088.9114 EPtot = -396281.6959 BOND = 1410.4064 ANGLE = 3716.1686 DIHED = 5360.6631 1-4 NB = 1738.8862 1-4 EEL = 24369.2808 VDWAALS = 52210.4712 EELEC = -485087.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 161537.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318195.0871 EKtot = 78234.2499 EPtot = -396429.3370 BOND = 1366.6734 ANGLE = 3636.9953 DIHED = 5402.4128 1-4 NB = 1763.5722 1-4 EEL = 24423.7620 VDWAALS = 52312.6827 EELEC = -485335.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 161538.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318194.0497 EKtot = 77889.0682 EPtot = -396083.1179 BOND = 1324.1834 ANGLE = 3667.0021 DIHED = 5381.8448 1-4 NB = 1795.5705 1-4 EEL = 24450.2879 VDWAALS = 52155.3797 EELEC = -484857.3863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 161539.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318195.5351 EKtot = 78488.3128 EPtot = -396683.8479 BOND = 1353.9309 ANGLE = 3630.9595 DIHED = 5327.0922 1-4 NB = 1766.7945 1-4 EEL = 24390.5733 VDWAALS = 52052.3261 EELEC = -485205.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 161540.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318193.4037 EKtot = 77963.8246 EPtot = -396157.2284 BOND = 1344.7512 ANGLE = 3657.6864 DIHED = 5378.5525 1-4 NB = 1770.2778 1-4 EEL = 24374.2478 VDWAALS = 52941.2382 EELEC = -485623.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 161541.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318194.1410 EKtot = 78132.2687 EPtot = -396326.4097 BOND = 1393.3176 ANGLE = 3605.2601 DIHED = 5379.7539 1-4 NB = 1795.7502 1-4 EEL = 24343.0006 VDWAALS = 52438.0120 EELEC = -485281.5039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 161542.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318194.9168 EKtot = 77942.1545 EPtot = -396137.0714 BOND = 1379.9936 ANGLE = 3650.1258 DIHED = 5390.7707 1-4 NB = 1778.5379 1-4 EEL = 24315.5822 VDWAALS = 52226.5856 EELEC = -484878.6672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 161543.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318195.6316 EKtot = 78184.5535 EPtot = -396380.1851 BOND = 1348.9991 ANGLE = 3642.8328 DIHED = 5390.9414 1-4 NB = 1768.7176 1-4 EEL = 24383.3342 VDWAALS = 52094.7706 EELEC = -485009.7808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 161544.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318194.4078 EKtot = 78447.3934 EPtot = -396641.8012 BOND = 1395.0905 ANGLE = 3607.4094 DIHED = 5414.5682 1-4 NB = 1791.2755 1-4 EEL = 24389.0992 VDWAALS = 53112.4497 EELEC = -486351.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 161545.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318192.5694 EKtot = 77874.8299 EPtot = -396067.3993 BOND = 1434.9418 ANGLE = 3640.2739 DIHED = 5355.2004 1-4 NB = 1804.2176 1-4 EEL = 24379.3469 VDWAALS = 52780.5408 EELEC = -485461.9206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 161546.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318194.9015 EKtot = 78053.0115 EPtot = -396247.9130 BOND = 1320.7373 ANGLE = 3601.5703 DIHED = 5373.1459 1-4 NB = 1832.7157 1-4 EEL = 24494.9187 VDWAALS = 52009.8474 EELEC = -484880.8482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 161547.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318193.9611 EKtot = 78044.8575 EPtot = -396238.8186 BOND = 1396.9259 ANGLE = 3738.5277 DIHED = 5334.1999 1-4 NB = 1776.8235 1-4 EEL = 24301.9376 VDWAALS = 52727.8235 EELEC = -485515.0566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 161548.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318195.2333 EKtot = 78176.9488 EPtot = -396372.1821 BOND = 1397.2759 ANGLE = 3646.2831 DIHED = 5382.3178 1-4 NB = 1785.7185 1-4 EEL = 24383.9735 VDWAALS = 52688.9218 EELEC = -485656.6727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 161549.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318194.7658 EKtot = 77990.8128 EPtot = -396185.5785 BOND = 1367.6277 ANGLE = 3679.6435 DIHED = 5383.5146 1-4 NB = 1766.0258 1-4 EEL = 24363.3595 VDWAALS = 52316.2989 EELEC = -485062.0486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 161550.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318193.3813 EKtot = 77995.1670 EPtot = -396188.5483 BOND = 1376.4119 ANGLE = 3692.9036 DIHED = 5347.2708 1-4 NB = 1782.3635 1-4 EEL = 24502.6697 VDWAALS = 52527.3317 EELEC = -485417.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 161551.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318194.2800 EKtot = 78217.9326 EPtot = -396412.2125 BOND = 1354.1967 ANGLE = 3669.7744 DIHED = 5376.7828 1-4 NB = 1774.1228 1-4 EEL = 24399.5830 VDWAALS = 52761.5828 EELEC = -485748.2551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 161552.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318192.7594 EKtot = 77889.4054 EPtot = -396082.1648 BOND = 1387.6920 ANGLE = 3649.1811 DIHED = 5345.3127 1-4 NB = 1751.1291 1-4 EEL = 24348.2729 VDWAALS = 52311.4372 EELEC = -484875.1898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 161553.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318194.1880 EKtot = 77874.3923 EPtot = -396068.5803 BOND = 1417.3856 ANGLE = 3642.6539 DIHED = 5384.2554 1-4 NB = 1777.4474 1-4 EEL = 24397.0060 VDWAALS = 52051.5303 EELEC = -484738.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 161554.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318193.6781 EKtot = 77852.0861 EPtot = -396045.7642 BOND = 1349.1133 ANGLE = 3594.1094 DIHED = 5374.5325 1-4 NB = 1812.6822 1-4 EEL = 24474.1967 VDWAALS = 52514.0746 EELEC = -485164.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 161555.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318192.8815 EKtot = 78120.7042 EPtot = -396313.5857 BOND = 1421.2060 ANGLE = 3641.4734 DIHED = 5371.6924 1-4 NB = 1775.0103 1-4 EEL = 24395.9213 VDWAALS = 52255.1380 EELEC = -485174.0271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 161556.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318195.5598 EKtot = 78135.7336 EPtot = -396331.2934 BOND = 1341.4059 ANGLE = 3632.3194 DIHED = 5381.7630 1-4 NB = 1787.7407 1-4 EEL = 24425.2560 VDWAALS = 52528.6617 EELEC = -485428.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 161557.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318195.6586 EKtot = 78496.4298 EPtot = -396692.0884 BOND = 1347.0252 ANGLE = 3621.3896 DIHED = 5359.2165 1-4 NB = 1802.1739 1-4 EEL = 24448.6331 VDWAALS = 52325.9027 EELEC = -485596.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 161558.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318192.9816 EKtot = 78339.3325 EPtot = -396532.3141 BOND = 1426.3963 ANGLE = 3645.4505 DIHED = 5394.2235 1-4 NB = 1791.3865 1-4 EEL = 24339.8376 VDWAALS = 52697.9584 EELEC = -485827.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 161559.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318192.9810 EKtot = 78431.5783 EPtot = -396624.5593 BOND = 1363.6721 ANGLE = 3718.1396 DIHED = 5389.5759 1-4 NB = 1778.9622 1-4 EEL = 24383.6425 VDWAALS = 52400.4218 EELEC = -485658.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2974E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 161560.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318195.2771 EKtot = 78067.4795 EPtot = -396262.7566 BOND = 1374.2520 ANGLE = 3617.0393 DIHED = 5334.6825 1-4 NB = 1805.5600 1-4 EEL = 24320.9343 VDWAALS = 52713.4282 EELEC = -485428.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 161561.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318195.4010 EKtot = 78041.7056 EPtot = -396237.1066 BOND = 1364.4909 ANGLE = 3713.7676 DIHED = 5383.0674 1-4 NB = 1813.3683 1-4 EEL = 24475.2150 VDWAALS = 52817.2351 EELEC = -485804.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 161562.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318196.1406 EKtot = 78329.7840 EPtot = -396525.9247 BOND = 1395.4316 ANGLE = 3635.0960 DIHED = 5373.9615 1-4 NB = 1807.8579 1-4 EEL = 24434.8813 VDWAALS = 52083.8541 EELEC = -485257.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 161563.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318194.1844 EKtot = 78056.8758 EPtot = -396251.0602 BOND = 1385.3210 ANGLE = 3782.9540 DIHED = 5364.9269 1-4 NB = 1780.8950 1-4 EEL = 24379.1332 VDWAALS = 53079.8257 EELEC = -486024.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5484E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 161564.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318195.6249 EKtot = 78061.1293 EPtot = -396256.7542 BOND = 1389.9901 ANGLE = 3614.1386 DIHED = 5387.1394 1-4 NB = 1809.3166 1-4 EEL = 24395.1009 VDWAALS = 52243.1867 EELEC = -485095.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 161565.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318192.7357 EKtot = 78151.6594 EPtot = -396344.3951 BOND = 1383.4988 ANGLE = 3751.2613 DIHED = 5384.4307 1-4 NB = 1802.2019 1-4 EEL = 24440.9017 VDWAALS = 52722.7398 EELEC = -485829.4294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2510E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 161566.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318193.4375 EKtot = 78093.1320 EPtot = -396286.5696 BOND = 1389.2278 ANGLE = 3628.8357 DIHED = 5387.7059 1-4 NB = 1792.4685 1-4 EEL = 24340.1341 VDWAALS = 52833.0406 EELEC = -485657.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 161567.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318195.9280 EKtot = 77980.7017 EPtot = -396176.6297 BOND = 1415.0310 ANGLE = 3640.5419 DIHED = 5344.4306 1-4 NB = 1799.1076 1-4 EEL = 24319.4417 VDWAALS = 52745.5822 EELEC = -485440.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 161568.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318194.3059 EKtot = 78007.6469 EPtot = -396201.9528 BOND = 1460.9475 ANGLE = 3679.7934 DIHED = 5400.2202 1-4 NB = 1776.4524 1-4 EEL = 24299.3638 VDWAALS = 52786.6140 EELEC = -485605.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 161569.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318195.5135 EKtot = 78135.8026 EPtot = -396331.3161 BOND = 1414.9710 ANGLE = 3672.4488 DIHED = 5371.7633 1-4 NB = 1811.3876 1-4 EEL = 24449.9877 VDWAALS = 52918.3027 EELEC = -485970.1773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 161570.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318195.9729 EKtot = 78113.5280 EPtot = -396309.5009 BOND = 1331.2321 ANGLE = 3695.7200 DIHED = 5385.5763 1-4 NB = 1799.6909 1-4 EEL = 24453.2205 VDWAALS = 52259.7095 EELEC = -485234.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 161571.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318194.7028 EKtot = 78368.3216 EPtot = -396563.0244 BOND = 1418.9860 ANGLE = 3708.9919 DIHED = 5372.9049 1-4 NB = 1771.1259 1-4 EEL = 24337.0743 VDWAALS = 52483.4755 EELEC = -485655.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 161572.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -318194.4851 EKtot = 78627.4937 EPtot = -396821.9788 BOND = 1408.3590 ANGLE = 3657.4062 DIHED = 5376.3761 1-4 NB = 1767.5082 1-4 EEL = 24369.5793 VDWAALS = 53047.4402 EELEC = -486448.6478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 161573.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318195.0611 EKtot = 78032.5831 EPtot = -396227.6442 BOND = 1367.5359 ANGLE = 3666.0377 DIHED = 5410.1344 1-4 NB = 1789.1626 1-4 EEL = 24385.7283 VDWAALS = 52922.5641 EELEC = -485768.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 161574.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318193.0454 EKtot = 77878.4115 EPtot = -396071.4569 BOND = 1394.2468 ANGLE = 3746.9605 DIHED = 5399.8815 1-4 NB = 1769.9745 1-4 EEL = 24354.0074 VDWAALS = 51999.6671 EELEC = -484736.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 161575.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318197.3117 EKtot = 77969.4459 EPtot = -396166.7576 BOND = 1367.6237 ANGLE = 3692.0776 DIHED = 5382.9402 1-4 NB = 1824.0228 1-4 EEL = 24435.3309 VDWAALS = 52145.2491 EELEC = -485014.0020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 161576.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -318195.8589 EKtot = 78582.4886 EPtot = -396778.3476 BOND = 1444.0446 ANGLE = 3699.4395 DIHED = 5361.1335 1-4 NB = 1790.4470 1-4 EEL = 24319.6738 VDWAALS = 52639.0987 EELEC = -486032.1846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 161577.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318193.9421 EKtot = 78322.9161 EPtot = -396516.8582 BOND = 1421.4137 ANGLE = 3705.8372 DIHED = 5434.6975 1-4 NB = 1759.9220 1-4 EEL = 24368.9035 VDWAALS = 52631.8486 EELEC = -485839.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 161578.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318193.7008 EKtot = 78277.2467 EPtot = -396470.9475 BOND = 1371.8704 ANGLE = 3707.3063 DIHED = 5378.9422 1-4 NB = 1791.0599 1-4 EEL = 24405.5762 VDWAALS = 52714.4691 EELEC = -485840.1716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 161579.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318194.5900 EKtot = 78197.3850 EPtot = -396391.9750 BOND = 1429.3182 ANGLE = 3749.4971 DIHED = 5401.7484 1-4 NB = 1803.6442 1-4 EEL = 24349.4516 VDWAALS = 52447.4712 EELEC = -485573.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 161580.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318195.0692 EKtot = 78128.3087 EPtot = -396323.3778 BOND = 1387.0421 ANGLE = 3773.1120 DIHED = 5419.8554 1-4 NB = 1788.6994 1-4 EEL = 24399.5899 VDWAALS = 52344.7895 EELEC = -485436.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 161581.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318194.7533 EKtot = 77918.7315 EPtot = -396113.4848 BOND = 1481.4742 ANGLE = 3798.0444 DIHED = 5388.2714 1-4 NB = 1755.6423 1-4 EEL = 24300.3106 VDWAALS = 52326.8120 EELEC = -485164.0397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 161582.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318195.2848 EKtot = 78066.7001 EPtot = -396261.9850 BOND = 1397.6135 ANGLE = 3703.4824 DIHED = 5418.5977 1-4 NB = 1768.9309 1-4 EEL = 24382.9701 VDWAALS = 52345.8946 EELEC = -485279.4743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 161583.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318194.1279 EKtot = 77860.6150 EPtot = -396054.7429 BOND = 1355.2021 ANGLE = 3724.8712 DIHED = 5401.9177 1-4 NB = 1835.1904 1-4 EEL = 24354.0694 VDWAALS = 52170.0369 EELEC = -484896.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 161584.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318194.7379 EKtot = 77906.4041 EPtot = -396101.1420 BOND = 1318.8715 ANGLE = 3715.4289 DIHED = 5424.5695 1-4 NB = 1786.7442 1-4 EEL = 24392.3254 VDWAALS = 52021.5380 EELEC = -484760.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 161585.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318193.7992 EKtot = 78052.8939 EPtot = -396246.6930 BOND = 1390.0710 ANGLE = 3771.2941 DIHED = 5385.2906 1-4 NB = 1788.0670 1-4 EEL = 24412.0376 VDWAALS = 52892.8093 EELEC = -485886.2626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 161586.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318193.9647 EKtot = 78072.7553 EPtot = -396266.7200 BOND = 1448.7524 ANGLE = 3714.2716 DIHED = 5361.5205 1-4 NB = 1787.7455 1-4 EEL = 24380.9887 VDWAALS = 52355.4851 EELEC = -485315.4839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 161587.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318194.6377 EKtot = 78052.5820 EPtot = -396247.2197 BOND = 1397.4961 ANGLE = 3675.3286 DIHED = 5398.5461 1-4 NB = 1796.7263 1-4 EEL = 24397.9954 VDWAALS = 52186.3865 EELEC = -485099.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 161588.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318193.3168 EKtot = 78119.4950 EPtot = -396312.8118 BOND = 1378.4384 ANGLE = 3698.9801 DIHED = 5377.0902 1-4 NB = 1798.6956 1-4 EEL = 24390.9732 VDWAALS = 52390.8854 EELEC = -485347.8747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9567E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 161589.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318193.3785 EKtot = 77807.1974 EPtot = -396000.5759 BOND = 1441.4335 ANGLE = 3695.4526 DIHED = 5385.4814 1-4 NB = 1777.1223 1-4 EEL = 24318.8379 VDWAALS = 52029.4592 EELEC = -484648.3628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 161590.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318193.7017 EKtot = 78200.7412 EPtot = -396394.4429 BOND = 1438.6829 ANGLE = 3677.2361 DIHED = 5385.1673 1-4 NB = 1802.0610 1-4 EEL = 24380.0640 VDWAALS = 52671.5278 EELEC = -485749.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 161591.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318194.3733 EKtot = 78364.9432 EPtot = -396559.3166 BOND = 1447.2517 ANGLE = 3530.1843 DIHED = 5382.4502 1-4 NB = 1797.8975 1-4 EEL = 24466.0695 VDWAALS = 52640.9322 EELEC = -485824.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 161592.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318193.4956 EKtot = 78137.1306 EPtot = -396330.6262 BOND = 1433.0660 ANGLE = 3668.5370 DIHED = 5412.0351 1-4 NB = 1816.0940 1-4 EEL = 24444.6469 VDWAALS = 52478.7403 EELEC = -485583.7455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 161593.000 TEMP(K) = 300.13 PRESS = 0.0 Etot = -318194.2235 EKtot = 77730.8009 EPtot = -395925.0245 BOND = 1383.8242 ANGLE = 3720.3329 DIHED = 5417.6639 1-4 NB = 1773.4761 1-4 EEL = 24410.1158 VDWAALS = 52264.3845 EELEC = -484894.8219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 161594.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318194.5735 EKtot = 77736.0896 EPtot = -395930.6631 BOND = 1416.5608 ANGLE = 3690.8919 DIHED = 5431.6205 1-4 NB = 1788.2916 1-4 EEL = 24424.4385 VDWAALS = 51826.8242 EELEC = -484509.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9506E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 161595.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318194.6868 EKtot = 78179.7656 EPtot = -396374.4524 BOND = 1403.8798 ANGLE = 3697.6543 DIHED = 5421.0201 1-4 NB = 1734.6490 1-4 EEL = 24319.6268 VDWAALS = 52380.9369 EELEC = -485332.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 161596.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318195.7959 EKtot = 78075.9094 EPtot = -396271.7053 BOND = 1377.0498 ANGLE = 3656.8931 DIHED = 5420.5412 1-4 NB = 1799.7044 1-4 EEL = 24463.2148 VDWAALS = 52447.1355 EELEC = -485436.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 161597.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318194.5896 EKtot = 77918.9739 EPtot = -396113.5635 BOND = 1386.9573 ANGLE = 3726.7838 DIHED = 5413.3154 1-4 NB = 1817.0721 1-4 EEL = 24448.0901 VDWAALS = 52159.5135 EELEC = -485065.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 161598.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318196.2913 EKtot = 78104.7496 EPtot = -396301.0409 BOND = 1394.4967 ANGLE = 3663.7208 DIHED = 5403.0718 1-4 NB = 1833.6437 1-4 EEL = 24451.7412 VDWAALS = 52596.4945 EELEC = -485644.2096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8883E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 161599.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318196.5138 EKtot = 78215.2600 EPtot = -396411.7739 BOND = 1368.6665 ANGLE = 3671.6389 DIHED = 5385.3462 1-4 NB = 1795.2196 1-4 EEL = 24414.4378 VDWAALS = 52057.9166 EELEC = -485104.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 161600.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318194.3802 EKtot = 77831.6389 EPtot = -396026.0192 BOND = 1339.5106 ANGLE = 3760.9546 DIHED = 5404.4387 1-4 NB = 1777.1723 1-4 EEL = 24358.5007 VDWAALS = 52311.4689 EELEC = -484978.0650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 161601.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318194.8969 EKtot = 78353.0028 EPtot = -396547.8997 BOND = 1379.4110 ANGLE = 3699.5946 DIHED = 5410.9028 1-4 NB = 1776.7276 1-4 EEL = 24442.3371 VDWAALS = 52420.7850 EELEC = -485677.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 161602.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318196.3048 EKtot = 78295.9063 EPtot = -396492.2111 BOND = 1356.1691 ANGLE = 3775.2243 DIHED = 5376.8018 1-4 NB = 1770.8385 1-4 EEL = 24325.0973 VDWAALS = 52733.5684 EELEC = -485829.9105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 161603.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318194.4602 EKtot = 77950.9392 EPtot = -396145.3994 BOND = 1459.2427 ANGLE = 3669.5312 DIHED = 5403.4978 1-4 NB = 1773.8595 1-4 EEL = 24377.9811 VDWAALS = 52397.4214 EELEC = -485226.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 161604.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318193.7890 EKtot = 77998.0145 EPtot = -396191.8035 BOND = 1451.1008 ANGLE = 3671.6385 DIHED = 5381.5739 1-4 NB = 1783.7682 1-4 EEL = 24277.0890 VDWAALS = 52680.4357 EELEC = -485437.4096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 161605.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318195.9130 EKtot = 78117.5418 EPtot = -396313.4548 BOND = 1405.6010 ANGLE = 3686.9148 DIHED = 5380.4905 1-4 NB = 1772.7266 1-4 EEL = 24332.5849 VDWAALS = 52299.7001 EELEC = -485191.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 161606.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318194.0726 EKtot = 78153.4327 EPtot = -396347.5054 BOND = 1438.1087 ANGLE = 3733.1454 DIHED = 5418.4572 1-4 NB = 1790.1549 1-4 EEL = 24369.3243 VDWAALS = 52509.5438 EELEC = -485606.2397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 161607.000 TEMP(K) = 300.24 PRESS = 0.0 Etot = -318195.7649 EKtot = 77760.9553 EPtot = -395956.7202 BOND = 1376.0308 ANGLE = 3728.1607 DIHED = 5425.2102 1-4 NB = 1789.4396 1-4 EEL = 24449.6178 VDWAALS = 52477.3827 EELEC = -485202.5619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 161608.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318194.3446 EKtot = 78299.3382 EPtot = -396493.6828 BOND = 1428.5016 ANGLE = 3741.5767 DIHED = 5400.3064 1-4 NB = 1782.4830 1-4 EEL = 24336.5852 VDWAALS = 52807.6872 EELEC = -485990.8230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 161609.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318194.9784 EKtot = 78267.4097 EPtot = -396462.3882 BOND = 1419.4890 ANGLE = 3715.3445 DIHED = 5410.7961 1-4 NB = 1815.0169 1-4 EEL = 24361.8450 VDWAALS = 52425.2473 EELEC = -485610.1270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 161610.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318194.8877 EKtot = 78137.1164 EPtot = -396332.0041 BOND = 1373.1886 ANGLE = 3776.9511 DIHED = 5376.8823 1-4 NB = 1792.0180 1-4 EEL = 24359.4788 VDWAALS = 52293.1009 EELEC = -485303.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 161611.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318193.6942 EKtot = 78018.2174 EPtot = -396211.9115 BOND = 1400.8802 ANGLE = 3787.0156 DIHED = 5399.1544 1-4 NB = 1786.4918 1-4 EEL = 24337.2971 VDWAALS = 51814.3679 EELEC = -484737.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 161612.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318198.0631 EKtot = 78236.9432 EPtot = -396435.0063 BOND = 1396.9366 ANGLE = 3667.5674 DIHED = 5440.0488 1-4 NB = 1823.2703 1-4 EEL = 24417.1650 VDWAALS = 52776.1685 EELEC = -485956.1628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 161613.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318195.3856 EKtot = 78150.8637 EPtot = -396346.2493 BOND = 1377.2233 ANGLE = 3744.3802 DIHED = 5404.5312 1-4 NB = 1787.4479 1-4 EEL = 24317.0652 VDWAALS = 52469.7985 EELEC = -485446.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 161614.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318194.8188 EKtot = 78146.6684 EPtot = -396341.4872 BOND = 1369.2808 ANGLE = 3819.0959 DIHED = 5415.2884 1-4 NB = 1806.9654 1-4 EEL = 24404.1142 VDWAALS = 52730.9626 EELEC = -485887.1945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 161615.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318194.7273 EKtot = 78121.2668 EPtot = -396315.9941 BOND = 1397.9489 ANGLE = 3780.0313 DIHED = 5418.1373 1-4 NB = 1767.7007 1-4 EEL = 24342.3221 VDWAALS = 52710.1381 EELEC = -485732.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 161616.000 TEMP(K) = 299.46 PRESS = 0.0 Etot = -318192.8352 EKtot = 77557.5192 EPtot = -395750.3544 BOND = 1419.1398 ANGLE = 3752.3304 DIHED = 5421.2803 1-4 NB = 1812.5505 1-4 EEL = 24378.6433 VDWAALS = 52529.4135 EELEC = -485063.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 161617.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318193.4687 EKtot = 77983.9890 EPtot = -396177.4577 BOND = 1436.8658 ANGLE = 3743.9477 DIHED = 5383.7092 1-4 NB = 1804.1132 1-4 EEL = 24420.2655 VDWAALS = 52375.9123 EELEC = -485342.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 161618.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318193.8232 EKtot = 78149.3216 EPtot = -396343.1448 BOND = 1448.5323 ANGLE = 3761.0173 DIHED = 5380.9801 1-4 NB = 1789.3449 1-4 EEL = 24429.8685 VDWAALS = 52138.3173 EELEC = -485291.2051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2953E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 161619.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318195.1463 EKtot = 78171.8352 EPtot = -396366.9815 BOND = 1394.6386 ANGLE = 3742.6952 DIHED = 5332.0696 1-4 NB = 1788.6566 1-4 EEL = 24425.2506 VDWAALS = 52836.0163 EELEC = -485886.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 161620.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318194.0770 EKtot = 78164.0057 EPtot = -396358.0827 BOND = 1437.2405 ANGLE = 3791.0917 DIHED = 5395.0661 1-4 NB = 1765.4610 1-4 EEL = 24356.3608 VDWAALS = 53203.6745 EELEC = -486306.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 161621.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318195.5779 EKtot = 78048.3134 EPtot = -396243.8913 BOND = 1399.7240 ANGLE = 3816.0258 DIHED = 5434.7192 1-4 NB = 1782.3137 1-4 EEL = 24377.4794 VDWAALS = 52406.8761 EELEC = -485461.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 161622.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318194.6781 EKtot = 77847.0702 EPtot = -396041.7482 BOND = 1400.4414 ANGLE = 3754.5442 DIHED = 5400.6531 1-4 NB = 1793.3536 1-4 EEL = 24397.5124 VDWAALS = 53020.1162 EELEC = -485808.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 161623.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318193.2342 EKtot = 77983.0180 EPtot = -396176.2522 BOND = 1423.8379 ANGLE = 3751.8429 DIHED = 5386.6854 1-4 NB = 1771.8832 1-4 EEL = 24336.7694 VDWAALS = 52245.6460 EELEC = -485092.9170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 161624.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318196.2900 EKtot = 78130.5501 EPtot = -396326.8401 BOND = 1378.1610 ANGLE = 3781.1605 DIHED = 5399.1940 1-4 NB = 1799.6812 1-4 EEL = 24425.9715 VDWAALS = 51990.2772 EELEC = -485101.2855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 161625.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318197.3536 EKtot = 78414.9659 EPtot = -396612.3195 BOND = 1403.7331 ANGLE = 3755.7345 DIHED = 5382.1013 1-4 NB = 1792.0885 1-4 EEL = 24409.4396 VDWAALS = 52175.8264 EELEC = -485531.2429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 161626.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318194.1230 EKtot = 77997.2001 EPtot = -396191.3231 BOND = 1365.7460 ANGLE = 3681.3274 DIHED = 5425.2926 1-4 NB = 1841.4566 1-4 EEL = 24473.3572 VDWAALS = 52722.5714 EELEC = -485701.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 161627.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318194.7079 EKtot = 78060.0831 EPtot = -396254.7910 BOND = 1419.9946 ANGLE = 3604.4263 DIHED = 5430.2424 1-4 NB = 1769.0558 1-4 EEL = 24405.2259 VDWAALS = 52474.8175 EELEC = -485358.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 161628.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318195.6849 EKtot = 78024.0600 EPtot = -396219.7449 BOND = 1325.2127 ANGLE = 3769.4744 DIHED = 5405.1767 1-4 NB = 1791.4205 1-4 EEL = 24387.6143 VDWAALS = 52536.0944 EELEC = -485434.7380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 161629.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318193.9294 EKtot = 77955.7064 EPtot = -396149.6359 BOND = 1413.0075 ANGLE = 3719.9117 DIHED = 5377.6645 1-4 NB = 1777.1873 1-4 EEL = 24355.6463 VDWAALS = 51921.2155 EELEC = -484714.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2993E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 161630.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318193.5710 EKtot = 78046.8071 EPtot = -396240.3781 BOND = 1416.2790 ANGLE = 3755.1399 DIHED = 5428.0547 1-4 NB = 1757.4042 1-4 EEL = 24377.6979 VDWAALS = 52869.7847 EELEC = -485844.7385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 161631.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318194.7834 EKtot = 77909.0258 EPtot = -396103.8091 BOND = 1438.3773 ANGLE = 3700.1804 DIHED = 5366.4511 1-4 NB = 1814.5538 1-4 EEL = 24397.1802 VDWAALS = 52466.8641 EELEC = -485287.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 161632.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318193.7849 EKtot = 77942.0854 EPtot = -396135.8703 BOND = 1456.8213 ANGLE = 3721.5438 DIHED = 5359.1225 1-4 NB = 1780.0617 1-4 EEL = 24410.0262 VDWAALS = 52441.3477 EELEC = -485304.7936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 161633.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318194.4679 EKtot = 77978.5014 EPtot = -396172.9693 BOND = 1358.0843 ANGLE = 3746.6090 DIHED = 5368.2735 1-4 NB = 1789.8970 1-4 EEL = 24424.1746 VDWAALS = 52532.1918 EELEC = -485392.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 161634.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318193.5999 EKtot = 78187.0264 EPtot = -396380.6263 BOND = 1378.0916 ANGLE = 3684.4272 DIHED = 5379.5298 1-4 NB = 1808.5607 1-4 EEL = 24423.3205 VDWAALS = 53045.6823 EELEC = -486100.2386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6766E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 161635.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318193.5067 EKtot = 78139.7204 EPtot = -396333.2271 BOND = 1410.8259 ANGLE = 3665.2926 DIHED = 5368.6358 1-4 NB = 1823.3936 1-4 EEL = 24408.9251 VDWAALS = 52503.3708 EELEC = -485513.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 161636.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318193.5051 EKtot = 77881.2940 EPtot = -396074.7991 BOND = 1408.6151 ANGLE = 3739.7378 DIHED = 5394.2562 1-4 NB = 1770.2123 1-4 EEL = 24265.9476 VDWAALS = 52237.5571 EELEC = -484891.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9236E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 161637.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318195.7780 EKtot = 78265.3014 EPtot = -396461.0794 BOND = 1424.3094 ANGLE = 3661.4500 DIHED = 5384.0886 1-4 NB = 1776.6283 1-4 EEL = 24367.3732 VDWAALS = 52443.2979 EELEC = -485518.2270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 161638.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318194.0832 EKtot = 78310.7670 EPtot = -396504.8502 BOND = 1407.3017 ANGLE = 3691.2318 DIHED = 5401.7134 1-4 NB = 1791.2733 1-4 EEL = 24388.0203 VDWAALS = 52626.4381 EELEC = -485810.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4277E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 161639.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318193.2834 EKtot = 77927.6975 EPtot = -396120.9808 BOND = 1399.9863 ANGLE = 3755.7527 DIHED = 5455.1299 1-4 NB = 1758.7895 1-4 EEL = 24304.8230 VDWAALS = 52354.2629 EELEC = -485149.7251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 161640.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318196.2101 EKtot = 78343.9032 EPtot = -396540.1133 BOND = 1385.4911 ANGLE = 3608.2424 DIHED = 5436.4949 1-4 NB = 1792.3566 1-4 EEL = 24413.9271 VDWAALS = 52281.1473 EELEC = -485457.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 161641.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318193.7005 EKtot = 77985.6086 EPtot = -396179.3091 BOND = 1366.5925 ANGLE = 3762.2964 DIHED = 5397.7580 1-4 NB = 1793.7382 1-4 EEL = 24408.9826 VDWAALS = 52250.8872 EELEC = -485159.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 161642.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318194.6389 EKtot = 77853.7352 EPtot = -396048.3741 BOND = 1391.7988 ANGLE = 3686.8283 DIHED = 5401.7014 1-4 NB = 1776.9954 1-4 EEL = 24336.3304 VDWAALS = 52653.5579 EELEC = -485295.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 161643.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318194.1988 EKtot = 78147.9635 EPtot = -396342.1623 BOND = 1336.9799 ANGLE = 3745.6085 DIHED = 5380.3391 1-4 NB = 1773.1951 1-4 EEL = 24367.3305 VDWAALS = 52576.7405 EELEC = -485522.3559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 161644.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318194.4670 EKtot = 78280.3941 EPtot = -396474.8611 BOND = 1372.0288 ANGLE = 3663.5253 DIHED = 5385.6131 1-4 NB = 1780.3978 1-4 EEL = 24364.7835 VDWAALS = 52187.5963 EELEC = -485228.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 161645.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318193.2369 EKtot = 77937.7194 EPtot = -396130.9563 BOND = 1357.3582 ANGLE = 3661.0328 DIHED = 5333.0628 1-4 NB = 1803.4800 1-4 EEL = 24415.1318 VDWAALS = 51879.2787 EELEC = -484580.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 161646.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318193.4989 EKtot = 78207.3867 EPtot = -396400.8856 BOND = 1390.4448 ANGLE = 3702.5951 DIHED = 5404.7419 1-4 NB = 1797.4185 1-4 EEL = 24382.3769 VDWAALS = 52729.6557 EELEC = -485808.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 161647.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318195.5695 EKtot = 78197.7818 EPtot = -396393.3514 BOND = 1359.7494 ANGLE = 3623.8846 DIHED = 5398.7179 1-4 NB = 1817.1785 1-4 EEL = 24423.0640 VDWAALS = 52405.0080 EELEC = -485420.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 161648.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318193.8649 EKtot = 78059.6897 EPtot = -396253.5546 BOND = 1374.5622 ANGLE = 3694.0833 DIHED = 5386.8608 1-4 NB = 1773.2252 1-4 EEL = 24410.7384 VDWAALS = 52771.1945 EELEC = -485664.2190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 161649.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318194.2583 EKtot = 78160.2088 EPtot = -396354.4671 BOND = 1436.6562 ANGLE = 3631.7689 DIHED = 5353.6163 1-4 NB = 1789.0542 1-4 EEL = 24405.5331 VDWAALS = 52610.0862 EELEC = -485581.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 161650.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318194.2044 EKtot = 78280.9208 EPtot = -396475.1253 BOND = 1421.9042 ANGLE = 3616.7839 DIHED = 5385.0742 1-4 NB = 1790.6489 1-4 EEL = 24422.9599 VDWAALS = 52604.8856 EELEC = -485717.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 161651.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318194.4207 EKtot = 77889.0154 EPtot = -396083.4360 BOND = 1353.7954 ANGLE = 3644.2354 DIHED = 5379.6520 1-4 NB = 1808.4955 1-4 EEL = 24434.4601 VDWAALS = 52790.1463 EELEC = -485494.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 161652.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318194.8111 EKtot = 78183.8295 EPtot = -396378.6406 BOND = 1404.2378 ANGLE = 3700.4492 DIHED = 5373.9239 1-4 NB = 1785.6352 1-4 EEL = 24429.2800 VDWAALS = 52312.8796 EELEC = -485385.0463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 161653.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318194.7977 EKtot = 78306.7608 EPtot = -396501.5585 BOND = 1438.7747 ANGLE = 3586.2364 DIHED = 5405.9044 1-4 NB = 1799.1062 1-4 EEL = 24399.2838 VDWAALS = 51940.0281 EELEC = -485070.8921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 161654.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318193.8388 EKtot = 77910.9444 EPtot = -396104.7832 BOND = 1383.7952 ANGLE = 3631.2792 DIHED = 5372.7362 1-4 NB = 1801.4870 1-4 EEL = 24463.3111 VDWAALS = 51860.3880 EELEC = -484617.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 161655.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318195.2988 EKtot = 78178.5614 EPtot = -396373.8603 BOND = 1404.6335 ANGLE = 3579.7417 DIHED = 5417.6015 1-4 NB = 1784.8999 1-4 EEL = 24361.4546 VDWAALS = 52532.3756 EELEC = -485454.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2734E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 161656.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318193.5938 EKtot = 77713.5820 EPtot = -395907.1758 BOND = 1392.9894 ANGLE = 3684.3320 DIHED = 5391.2619 1-4 NB = 1775.4544 1-4 EEL = 24315.5903 VDWAALS = 52288.2513 EELEC = -484755.0550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 161657.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318193.8296 EKtot = 78286.3362 EPtot = -396480.1658 BOND = 1371.8082 ANGLE = 3630.7650 DIHED = 5405.8005 1-4 NB = 1761.1017 1-4 EEL = 24422.7203 VDWAALS = 52442.2135 EELEC = -485514.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 161658.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318193.5482 EKtot = 77998.5965 EPtot = -396192.1447 BOND = 1358.4375 ANGLE = 3656.8335 DIHED = 5386.5516 1-4 NB = 1787.4167 1-4 EEL = 24373.0650 VDWAALS = 52292.9049 EELEC = -485047.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 161659.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318192.8471 EKtot = 78171.0517 EPtot = -396363.8988 BOND = 1401.8944 ANGLE = 3676.5423 DIHED = 5423.4120 1-4 NB = 1802.2890 1-4 EEL = 24322.6484 VDWAALS = 52462.9214 EELEC = -485453.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 161660.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318193.9372 EKtot = 78139.3419 EPtot = -396333.2791 BOND = 1366.2919 ANGLE = 3734.1745 DIHED = 5350.8551 1-4 NB = 1774.0218 1-4 EEL = 24357.1734 VDWAALS = 52545.4003 EELEC = -485461.1961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9432E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 161661.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318195.6543 EKtot = 77951.2298 EPtot = -396146.8841 BOND = 1314.7788 ANGLE = 3701.7470 DIHED = 5385.2725 1-4 NB = 1741.4982 1-4 EEL = 24404.6618 VDWAALS = 52353.6031 EELEC = -485048.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 161662.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318192.9735 EKtot = 77959.4375 EPtot = -396152.4110 BOND = 1424.2688 ANGLE = 3642.6144 DIHED = 5394.6528 1-4 NB = 1779.0319 1-4 EEL = 24330.7057 VDWAALS = 52521.1335 EELEC = -485244.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 161663.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318193.4316 EKtot = 77981.5110 EPtot = -396174.9426 BOND = 1374.6617 ANGLE = 3722.1799 DIHED = 5383.5171 1-4 NB = 1774.7864 1-4 EEL = 24352.7200 VDWAALS = 52446.8017 EELEC = -485229.6094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 161664.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318194.5230 EKtot = 78054.7299 EPtot = -396249.2529 BOND = 1406.6877 ANGLE = 3668.5337 DIHED = 5367.8285 1-4 NB = 1790.3554 1-4 EEL = 24430.5410 VDWAALS = 52449.5329 EELEC = -485362.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 161665.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318196.0240 EKtot = 78294.5758 EPtot = -396490.5997 BOND = 1344.8038 ANGLE = 3736.9961 DIHED = 5340.2034 1-4 NB = 1796.3964 1-4 EEL = 24490.9306 VDWAALS = 51978.9609 EELEC = -485178.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 161666.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318194.1411 EKtot = 78020.0360 EPtot = -396214.1770 BOND = 1406.0721 ANGLE = 3769.6760 DIHED = 5400.6905 1-4 NB = 1754.2973 1-4 EEL = 24378.7184 VDWAALS = 52123.7234 EELEC = -485047.3546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 161667.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318194.2603 EKtot = 78229.2457 EPtot = -396423.5060 BOND = 1391.1588 ANGLE = 3705.4105 DIHED = 5401.9219 1-4 NB = 1787.0119 1-4 EEL = 24389.5604 VDWAALS = 52790.7506 EELEC = -485889.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 161668.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318194.3980 EKtot = 78308.9361 EPtot = -396503.3340 BOND = 1369.6955 ANGLE = 3661.4430 DIHED = 5348.3613 1-4 NB = 1807.6747 1-4 EEL = 24423.8280 VDWAALS = 52777.0811 EELEC = -485891.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 161669.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318194.4387 EKtot = 77862.6423 EPtot = -396057.0810 BOND = 1359.6433 ANGLE = 3695.1734 DIHED = 5403.7410 1-4 NB = 1811.9443 1-4 EEL = 24428.3036 VDWAALS = 52691.6417 EELEC = -485447.5283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 161670.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318195.8445 EKtot = 78305.4238 EPtot = -396501.2683 BOND = 1402.4634 ANGLE = 3643.7647 DIHED = 5362.4990 1-4 NB = 1792.2516 1-4 EEL = 24362.2742 VDWAALS = 52709.4979 EELEC = -485774.0191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 161671.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318193.7401 EKtot = 78030.6146 EPtot = -396224.3546 BOND = 1463.2292 ANGLE = 3735.5010 DIHED = 5343.5472 1-4 NB = 1737.6554 1-4 EEL = 24322.3221 VDWAALS = 52261.9955 EELEC = -485088.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 161672.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318194.1097 EKtot = 78009.8239 EPtot = -396203.9336 BOND = 1363.4467 ANGLE = 3659.7006 DIHED = 5374.8374 1-4 NB = 1801.0980 1-4 EEL = 24386.1478 VDWAALS = 52791.6791 EELEC = -485580.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 161673.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318196.1080 EKtot = 78255.0462 EPtot = -396451.1542 BOND = 1350.7244 ANGLE = 3711.5650 DIHED = 5403.3799 1-4 NB = 1760.7910 1-4 EEL = 24434.5895 VDWAALS = 51935.2131 EELEC = -485047.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5288E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 161674.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318194.1192 EKtot = 78292.8144 EPtot = -396486.9336 BOND = 1384.9496 ANGLE = 3775.7455 DIHED = 5368.0294 1-4 NB = 1760.4902 1-4 EEL = 24371.7194 VDWAALS = 52700.9267 EELEC = -485848.7944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 161675.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318195.4112 EKtot = 78337.1079 EPtot = -396532.5191 BOND = 1378.5321 ANGLE = 3663.1186 DIHED = 5351.9295 1-4 NB = 1798.3206 1-4 EEL = 24432.5031 VDWAALS = 52336.3252 EELEC = -485493.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 161676.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318196.2239 EKtot = 78341.9469 EPtot = -396538.1709 BOND = 1427.4526 ANGLE = 3694.3401 DIHED = 5361.4025 1-4 NB = 1812.5841 1-4 EEL = 24399.4904 VDWAALS = 53093.2392 EELEC = -486326.6799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 161677.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318194.3518 EKtot = 78327.9762 EPtot = -396522.3279 BOND = 1399.7859 ANGLE = 3689.4402 DIHED = 5372.6819 1-4 NB = 1801.9508 1-4 EEL = 24441.2750 VDWAALS = 52358.6895 EELEC = -485586.1512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 161678.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318194.4125 EKtot = 78347.7418 EPtot = -396542.1542 BOND = 1438.2626 ANGLE = 3742.0332 DIHED = 5377.5041 1-4 NB = 1783.4801 1-4 EEL = 24337.2496 VDWAALS = 53110.2425 EELEC = -486330.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 161679.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318194.8204 EKtot = 78134.2488 EPtot = -396329.0692 BOND = 1385.7506 ANGLE = 3714.4272 DIHED = 5416.7509 1-4 NB = 1774.7182 1-4 EEL = 24319.4790 VDWAALS = 53018.5045 EELEC = -485958.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 161680.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318196.0231 EKtot = 77997.3126 EPtot = -396193.3357 BOND = 1346.5757 ANGLE = 3740.5692 DIHED = 5376.2785 1-4 NB = 1784.0150 1-4 EEL = 24350.4949 VDWAALS = 52835.4804 EELEC = -485626.7494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 161681.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318193.2971 EKtot = 77936.1511 EPtot = -396129.4482 BOND = 1417.7717 ANGLE = 3734.8567 DIHED = 5361.2441 1-4 NB = 1777.8113 1-4 EEL = 24366.5102 VDWAALS = 52178.3124 EELEC = -484965.9545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 161682.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318194.3900 EKtot = 78154.5004 EPtot = -396348.8904 BOND = 1351.4333 ANGLE = 3680.0242 DIHED = 5398.0750 1-4 NB = 1813.7599 1-4 EEL = 24415.1872 VDWAALS = 52538.0898 EELEC = -485545.4599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 161683.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318194.9499 EKtot = 78055.6124 EPtot = -396250.5623 BOND = 1367.6563 ANGLE = 3630.9746 DIHED = 5411.5632 1-4 NB = 1800.1803 1-4 EEL = 24444.0640 VDWAALS = 52119.0263 EELEC = -485024.0270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 161684.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318196.5971 EKtot = 77857.0111 EPtot = -396053.6082 BOND = 1369.5207 ANGLE = 3663.7289 DIHED = 5337.6909 1-4 NB = 1776.9695 1-4 EEL = 24398.8523 VDWAALS = 51957.1967 EELEC = -484557.5672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2260E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 161685.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318198.0351 EKtot = 78206.8814 EPtot = -396404.9165 BOND = 1348.0327 ANGLE = 3663.4678 DIHED = 5403.4474 1-4 NB = 1788.5651 1-4 EEL = 24396.6428 VDWAALS = 52476.2549 EELEC = -485481.3272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 161686.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318195.5884 EKtot = 78171.1200 EPtot = -396366.7084 BOND = 1356.4664 ANGLE = 3741.0508 DIHED = 5397.8825 1-4 NB = 1795.2669 1-4 EEL = 24387.0602 VDWAALS = 52365.1235 EELEC = -485409.5587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 161687.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318193.5498 EKtot = 78110.1795 EPtot = -396303.7293 BOND = 1414.1619 ANGLE = 3753.8320 DIHED = 5399.5752 1-4 NB = 1782.7906 1-4 EEL = 24398.8963 VDWAALS = 52242.8920 EELEC = -485295.8773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 161688.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318194.0269 EKtot = 78084.2172 EPtot = -396278.2441 BOND = 1427.0942 ANGLE = 3686.4420 DIHED = 5393.9004 1-4 NB = 1771.2080 1-4 EEL = 24387.7277 VDWAALS = 52829.9364 EELEC = -485774.5527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 161689.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318195.3249 EKtot = 78424.4108 EPtot = -396619.7358 BOND = 1387.6283 ANGLE = 3733.4204 DIHED = 5395.9062 1-4 NB = 1812.8151 1-4 EEL = 24398.8043 VDWAALS = 53002.7272 EELEC = -486351.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 161690.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318194.7723 EKtot = 78388.6793 EPtot = -396583.4517 BOND = 1378.7304 ANGLE = 3681.7600 DIHED = 5379.4464 1-4 NB = 1782.8373 1-4 EEL = 24451.7558 VDWAALS = 52069.2017 EELEC = -485327.1832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 161691.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318194.1137 EKtot = 78015.9580 EPtot = -396210.0717 BOND = 1371.1203 ANGLE = 3753.2105 DIHED = 5417.8591 1-4 NB = 1744.8778 1-4 EEL = 24369.0538 VDWAALS = 52421.0153 EELEC = -485287.2085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 161692.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318196.6043 EKtot = 78496.9965 EPtot = -396693.6008 BOND = 1390.0037 ANGLE = 3650.8451 DIHED = 5408.5463 1-4 NB = 1808.6613 1-4 EEL = 24385.0372 VDWAALS = 52281.7092 EELEC = -485618.4035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 161693.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318197.0154 EKtot = 78274.2943 EPtot = -396471.3098 BOND = 1353.9738 ANGLE = 3678.1124 DIHED = 5450.2434 1-4 NB = 1806.8397 1-4 EEL = 24383.2441 VDWAALS = 52064.3740 EELEC = -485208.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 161694.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318194.1455 EKtot = 77748.5054 EPtot = -395942.6509 BOND = 1372.9714 ANGLE = 3787.1451 DIHED = 5390.2840 1-4 NB = 1801.9209 1-4 EEL = 24377.4210 VDWAALS = 52530.4504 EELEC = -485202.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 161695.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.1317 EKtot = 78001.4340 EPtot = -396196.5657 BOND = 1374.4905 ANGLE = 3704.0772 DIHED = 5383.3395 1-4 NB = 1764.6531 1-4 EEL = 24305.1425 VDWAALS = 52595.1676 EELEC = -485323.4361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 161696.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318195.1435 EKtot = 78172.7386 EPtot = -396367.8821 BOND = 1411.2932 ANGLE = 3680.8532 DIHED = 5403.6678 1-4 NB = 1771.8967 1-4 EEL = 24342.3771 VDWAALS = 52448.1456 EELEC = -485426.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 161697.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318192.7398 EKtot = 77867.8799 EPtot = -396060.6197 BOND = 1440.9891 ANGLE = 3721.4175 DIHED = 5374.7379 1-4 NB = 1801.2972 1-4 EEL = 24345.7650 VDWAALS = 52331.0359 EELEC = -485075.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4126E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 161698.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318194.9638 EKtot = 77864.6693 EPtot = -396059.6332 BOND = 1396.8644 ANGLE = 3740.1651 DIHED = 5361.6352 1-4 NB = 1785.6712 1-4 EEL = 24366.2448 VDWAALS = 52487.6339 EELEC = -485197.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 161699.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318195.1874 EKtot = 78227.1363 EPtot = -396422.3238 BOND = 1405.4930 ANGLE = 3631.0479 DIHED = 5429.2815 1-4 NB = 1787.9026 1-4 EEL = 24386.2015 VDWAALS = 52437.9972 EELEC = -485500.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 161700.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318194.7134 EKtot = 77975.9251 EPtot = -396170.6385 BOND = 1402.9534 ANGLE = 3647.8912 DIHED = 5403.2536 1-4 NB = 1797.3228 1-4 EEL = 24345.7372 VDWAALS = 51904.3841 EELEC = -484672.1808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 161701.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318194.9217 EKtot = 77961.9716 EPtot = -396156.8934 BOND = 1407.1333 ANGLE = 3641.3069 DIHED = 5379.3845 1-4 NB = 1817.1909 1-4 EEL = 24401.8096 VDWAALS = 51763.3720 EELEC = -484567.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5602E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 161702.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318194.5941 EKtot = 77937.4274 EPtot = -396132.0215 BOND = 1387.5425 ANGLE = 3775.4378 DIHED = 5412.1272 1-4 NB = 1801.9695 1-4 EEL = 24409.0506 VDWAALS = 52117.2808 EELEC = -485035.4299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 161703.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318194.9421 EKtot = 77942.8830 EPtot = -396137.8251 BOND = 1398.2617 ANGLE = 3763.5094 DIHED = 5382.5627 1-4 NB = 1803.4244 1-4 EEL = 24416.3807 VDWAALS = 52751.4639 EELEC = -485653.4281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 161704.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318194.5398 EKtot = 77997.2963 EPtot = -396191.8361 BOND = 1425.6253 ANGLE = 3802.3870 DIHED = 5406.9368 1-4 NB = 1753.8491 1-4 EEL = 24273.8444 VDWAALS = 53029.4265 EELEC = -485883.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 161705.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318195.1282 EKtot = 78001.2349 EPtot = -396196.3631 BOND = 1423.6205 ANGLE = 3642.8559 DIHED = 5407.7794 1-4 NB = 1791.2354 1-4 EEL = 24427.6443 VDWAALS = 52606.9477 EELEC = -485496.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 161706.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318194.4891 EKtot = 77982.4232 EPtot = -396176.9123 BOND = 1453.2050 ANGLE = 3750.4296 DIHED = 5408.6071 1-4 NB = 1770.7453 1-4 EEL = 24351.5233 VDWAALS = 51780.5160 EELEC = -484691.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 161707.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318195.1996 EKtot = 78144.5059 EPtot = -396339.7055 BOND = 1372.9243 ANGLE = 3729.2140 DIHED = 5423.5404 1-4 NB = 1790.5666 1-4 EEL = 24401.6362 VDWAALS = 52854.6573 EELEC = -485912.2444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 161708.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318195.9670 EKtot = 78391.0382 EPtot = -396587.0051 BOND = 1460.8651 ANGLE = 3723.7158 DIHED = 5389.8972 1-4 NB = 1761.8173 1-4 EEL = 24327.4637 VDWAALS = 52234.1019 EELEC = -485484.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 161709.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318194.0663 EKtot = 78042.9378 EPtot = -396237.0041 BOND = 1414.8598 ANGLE = 3727.7692 DIHED = 5407.8415 1-4 NB = 1790.6937 1-4 EEL = 24356.0550 VDWAALS = 52603.4864 EELEC = -485537.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 161710.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318194.1688 EKtot = 78001.2621 EPtot = -396195.4309 BOND = 1398.6881 ANGLE = 3706.1349 DIHED = 5353.7847 1-4 NB = 1808.1041 1-4 EEL = 24426.2470 VDWAALS = 52131.7079 EELEC = -485020.0977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 161711.000 TEMP(K) = 299.84 PRESS = 0.0 Etot = -318193.5362 EKtot = 77656.4877 EPtot = -395850.0239 BOND = 1427.8789 ANGLE = 3672.9319 DIHED = 5396.0530 1-4 NB = 1814.7046 1-4 EEL = 24361.9759 VDWAALS = 52494.4577 EELEC = -485018.0259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 161712.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318195.3587 EKtot = 78121.4330 EPtot = -396316.7916 BOND = 1385.6866 ANGLE = 3716.7661 DIHED = 5428.5222 1-4 NB = 1780.5165 1-4 EEL = 24409.9756 VDWAALS = 52697.2305 EELEC = -485735.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 161713.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318194.0981 EKtot = 77780.9774 EPtot = -395975.0755 BOND = 1356.2745 ANGLE = 3740.7516 DIHED = 5364.0905 1-4 NB = 1782.6223 1-4 EEL = 24345.4108 VDWAALS = 52585.6434 EELEC = -485149.8686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 161714.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318194.3176 EKtot = 77947.1546 EPtot = -396141.4722 BOND = 1400.2349 ANGLE = 3718.1747 DIHED = 5394.9380 1-4 NB = 1785.6093 1-4 EEL = 24414.8063 VDWAALS = 52406.1595 EELEC = -485261.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 161715.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318192.9463 EKtot = 77980.1500 EPtot = -396173.0963 BOND = 1392.7812 ANGLE = 3759.7538 DIHED = 5372.2323 1-4 NB = 1767.3477 1-4 EEL = 24381.3844 VDWAALS = 52405.8104 EELEC = -485252.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 161716.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318194.4217 EKtot = 78314.0340 EPtot = -396508.4556 BOND = 1399.0580 ANGLE = 3688.7363 DIHED = 5384.6281 1-4 NB = 1782.6547 1-4 EEL = 24309.7301 VDWAALS = 52475.7643 EELEC = -485549.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 161717.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318193.7619 EKtot = 78097.4517 EPtot = -396291.2137 BOND = 1379.8873 ANGLE = 3773.7384 DIHED = 5400.4102 1-4 NB = 1794.8599 1-4 EEL = 24398.9633 VDWAALS = 52430.8947 EELEC = -485469.9676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 161718.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318195.1877 EKtot = 78118.0444 EPtot = -396313.2321 BOND = 1414.1840 ANGLE = 3645.7854 DIHED = 5405.1802 1-4 NB = 1784.6903 1-4 EEL = 24335.7655 VDWAALS = 52092.5839 EELEC = -484991.4215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 161719.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318195.1438 EKtot = 78205.2101 EPtot = -396400.3539 BOND = 1431.9852 ANGLE = 3631.1462 DIHED = 5422.0402 1-4 NB = 1747.9410 1-4 EEL = 24445.3916 VDWAALS = 52541.9698 EELEC = -485620.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 161720.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318194.6612 EKtot = 78031.4330 EPtot = -396226.0942 BOND = 1393.3586 ANGLE = 3725.4656 DIHED = 5410.3176 1-4 NB = 1769.6937 1-4 EEL = 24352.2708 VDWAALS = 52011.0434 EELEC = -484888.2439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 161721.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318194.8455 EKtot = 77926.5769 EPtot = -396121.4224 BOND = 1392.7751 ANGLE = 3650.0606 DIHED = 5433.9025 1-4 NB = 1794.0883 1-4 EEL = 24462.8578 VDWAALS = 52130.4324 EELEC = -484985.5391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 161722.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318194.4785 EKtot = 77960.6173 EPtot = -396155.0958 BOND = 1441.8225 ANGLE = 3719.7722 DIHED = 5434.1432 1-4 NB = 1764.8898 1-4 EEL = 24390.0001 VDWAALS = 52589.8789 EELEC = -485495.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5251E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 161723.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318195.1774 EKtot = 78141.3675 EPtot = -396336.5449 BOND = 1368.7567 ANGLE = 3752.0466 DIHED = 5406.8604 1-4 NB = 1784.9832 1-4 EEL = 24366.2783 VDWAALS = 52588.7849 EELEC = -485604.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 161724.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318195.3345 EKtot = 77916.7244 EPtot = -396112.0589 BOND = 1408.0689 ANGLE = 3646.0743 DIHED = 5398.2562 1-4 NB = 1798.0682 1-4 EEL = 24430.7778 VDWAALS = 52351.0002 EELEC = -485144.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 161725.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318193.3083 EKtot = 78093.2545 EPtot = -396286.5628 BOND = 1390.6949 ANGLE = 3767.5033 DIHED = 5351.4768 1-4 NB = 1794.3176 1-4 EEL = 24402.7719 VDWAALS = 52421.7110 EELEC = -485415.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 161726.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318194.4054 EKtot = 78344.6060 EPtot = -396539.0115 BOND = 1423.8399 ANGLE = 3756.5437 DIHED = 5383.6768 1-4 NB = 1760.1269 1-4 EEL = 24303.3089 VDWAALS = 51930.4652 EELEC = -485096.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 161727.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318194.8922 EKtot = 78173.6621 EPtot = -396368.5543 BOND = 1403.8568 ANGLE = 3722.1846 DIHED = 5406.7637 1-4 NB = 1757.6232 1-4 EEL = 24394.3387 VDWAALS = 52726.8680 EELEC = -485780.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 161728.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318194.4916 EKtot = 77942.7962 EPtot = -396137.2878 BOND = 1350.5175 ANGLE = 3690.1076 DIHED = 5422.5201 1-4 NB = 1793.4021 1-4 EEL = 24356.1746 VDWAALS = 52094.6314 EELEC = -484844.6413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 161729.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318195.7279 EKtot = 78354.5982 EPtot = -396550.3262 BOND = 1395.7345 ANGLE = 3725.8949 DIHED = 5433.3013 1-4 NB = 1783.6915 1-4 EEL = 24366.3355 VDWAALS = 52625.0056 EELEC = -485880.2895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 161730.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318193.9254 EKtot = 77890.5550 EPtot = -396084.4804 BOND = 1395.3414 ANGLE = 3785.1607 DIHED = 5387.5635 1-4 NB = 1769.7773 1-4 EEL = 24334.9566 VDWAALS = 52517.0195 EELEC = -485274.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 161731.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318192.0162 EKtot = 77918.2381 EPtot = -396110.2542 BOND = 1405.3870 ANGLE = 3712.2480 DIHED = 5424.6597 1-4 NB = 1790.0612 1-4 EEL = 24411.8825 VDWAALS = 52060.3176 EELEC = -484914.8101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 161732.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318192.8845 EKtot = 78065.2295 EPtot = -396258.1140 BOND = 1354.1894 ANGLE = 3749.3674 DIHED = 5374.2137 1-4 NB = 1820.3921 1-4 EEL = 24412.5875 VDWAALS = 51860.8027 EELEC = -484829.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4003E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 161733.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318193.7609 EKtot = 77906.7221 EPtot = -396100.4830 BOND = 1430.1335 ANGLE = 3728.7438 DIHED = 5375.5972 1-4 NB = 1757.2617 1-4 EEL = 24410.1418 VDWAALS = 52460.9922 EELEC = -485263.3532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 161734.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318194.5022 EKtot = 78017.2343 EPtot = -396211.7365 BOND = 1415.2138 ANGLE = 3680.8134 DIHED = 5411.2760 1-4 NB = 1751.9469 1-4 EEL = 24380.8240 VDWAALS = 52207.4530 EELEC = -485059.2637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5991E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 161735.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318193.2597 EKtot = 77918.2669 EPtot = -396111.5266 BOND = 1435.3200 ANGLE = 3797.9114 DIHED = 5401.5121 1-4 NB = 1788.0314 1-4 EEL = 24436.3266 VDWAALS = 52711.1659 EELEC = -485681.7939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 161736.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318195.4822 EKtot = 78030.6960 EPtot = -396226.1782 BOND = 1364.9240 ANGLE = 3699.7037 DIHED = 5419.5168 1-4 NB = 1760.7392 1-4 EEL = 24396.8821 VDWAALS = 52664.9350 EELEC = -485532.8791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 161737.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318195.0323 EKtot = 78124.8618 EPtot = -396319.8941 BOND = 1391.4454 ANGLE = 3795.4006 DIHED = 5386.5395 1-4 NB = 1779.1477 1-4 EEL = 24396.9240 VDWAALS = 52118.1729 EELEC = -485187.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 161738.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318194.3716 EKtot = 78097.1695 EPtot = -396291.5411 BOND = 1432.4865 ANGLE = 3684.9107 DIHED = 5385.4713 1-4 NB = 1798.6189 1-4 EEL = 24377.4708 VDWAALS = 51944.7875 EELEC = -484915.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 161739.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318195.5688 EKtot = 78329.4221 EPtot = -396524.9908 BOND = 1415.1645 ANGLE = 3724.6698 DIHED = 5382.6688 1-4 NB = 1780.0804 1-4 EEL = 24348.4818 VDWAALS = 52175.3690 EELEC = -485351.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 161740.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318194.2781 EKtot = 78125.8259 EPtot = -396320.1039 BOND = 1437.5484 ANGLE = 3779.1622 DIHED = 5415.2115 1-4 NB = 1799.8568 1-4 EEL = 24298.3235 VDWAALS = 52017.6965 EELEC = -485067.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 161741.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318194.0328 EKtot = 78230.1817 EPtot = -396424.2145 BOND = 1382.7304 ANGLE = 3727.5333 DIHED = 5401.5257 1-4 NB = 1783.8108 1-4 EEL = 24373.4807 VDWAALS = 52609.3375 EELEC = -485702.6329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 161742.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318194.0431 EKtot = 77806.5722 EPtot = -396000.6153 BOND = 1459.7224 ANGLE = 3785.3487 DIHED = 5391.3343 1-4 NB = 1790.6125 1-4 EEL = 24438.2575 VDWAALS = 52747.5126 EELEC = -485613.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 161743.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318193.7292 EKtot = 78024.1245 EPtot = -396217.8536 BOND = 1451.8455 ANGLE = 3726.9078 DIHED = 5398.9603 1-4 NB = 1738.3492 1-4 EEL = 24430.9793 VDWAALS = 52435.8481 EELEC = -485400.7439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 161744.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318193.6823 EKtot = 78128.5912 EPtot = -396322.2735 BOND = 1421.2205 ANGLE = 3772.7775 DIHED = 5419.8011 1-4 NB = 1741.2355 1-4 EEL = 24384.3148 VDWAALS = 52590.5873 EELEC = -485652.2102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 161745.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318194.2440 EKtot = 78266.7281 EPtot = -396460.9721 BOND = 1399.7074 ANGLE = 3712.9169 DIHED = 5375.6914 1-4 NB = 1788.5769 1-4 EEL = 24370.7483 VDWAALS = 52331.7889 EELEC = -485440.4019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 161746.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318194.2434 EKtot = 78298.5510 EPtot = -396492.7944 BOND = 1389.1395 ANGLE = 3760.6666 DIHED = 5414.1060 1-4 NB = 1768.3536 1-4 EEL = 24443.1232 VDWAALS = 52240.8078 EELEC = -485508.9911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 161747.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318194.0122 EKtot = 78210.4148 EPtot = -396404.4270 BOND = 1421.5274 ANGLE = 3620.3444 DIHED = 5430.4603 1-4 NB = 1785.7917 1-4 EEL = 24407.6853 VDWAALS = 52603.2627 EELEC = -485673.4987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4079E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 161748.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318193.2554 EKtot = 78060.6117 EPtot = -396253.8671 BOND = 1416.8496 ANGLE = 3708.7265 DIHED = 5396.5997 1-4 NB = 1765.5898 1-4 EEL = 24289.9598 VDWAALS = 52714.0384 EELEC = -485545.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 161749.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318193.1913 EKtot = 77925.7176 EPtot = -396118.9089 BOND = 1393.2652 ANGLE = 3737.2731 DIHED = 5426.3635 1-4 NB = 1763.6441 1-4 EEL = 24344.6686 VDWAALS = 52138.5299 EELEC = -484922.6533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 161750.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318194.9012 EKtot = 78156.9787 EPtot = -396351.8799 BOND = 1362.0469 ANGLE = 3717.9901 DIHED = 5423.6049 1-4 NB = 1763.7171 1-4 EEL = 24322.7274 VDWAALS = 52330.6818 EELEC = -485272.6481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 161751.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318192.6329 EKtot = 77750.3681 EPtot = -395943.0009 BOND = 1427.5675 ANGLE = 3809.2489 DIHED = 5425.9410 1-4 NB = 1800.8227 1-4 EEL = 24332.4594 VDWAALS = 52471.3118 EELEC = -485210.3523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 161752.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318193.8381 EKtot = 78136.2181 EPtot = -396330.0562 BOND = 1375.0626 ANGLE = 3684.6254 DIHED = 5398.9011 1-4 NB = 1810.6168 1-4 EEL = 24267.1683 VDWAALS = 52643.7882 EELEC = -485510.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 161753.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318194.7602 EKtot = 78125.2398 EPtot = -396320.0000 BOND = 1345.4929 ANGLE = 3722.3916 DIHED = 5392.4520 1-4 NB = 1795.9452 1-4 EEL = 24415.0370 VDWAALS = 52583.5927 EELEC = -485574.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5892E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 161754.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318193.4224 EKtot = 78254.9587 EPtot = -396448.3810 BOND = 1393.2029 ANGLE = 3728.7617 DIHED = 5409.0294 1-4 NB = 1766.9263 1-4 EEL = 24428.0568 VDWAALS = 52262.7647 EELEC = -485437.1228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 161755.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318194.5267 EKtot = 78064.2712 EPtot = -396258.7979 BOND = 1384.8274 ANGLE = 3778.8527 DIHED = 5396.6292 1-4 NB = 1776.6176 1-4 EEL = 24338.2162 VDWAALS = 52458.3588 EELEC = -485392.2999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 161756.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318193.9743 EKtot = 77987.9432 EPtot = -396181.9175 BOND = 1437.3088 ANGLE = 3679.0750 DIHED = 5368.3186 1-4 NB = 1745.0039 1-4 EEL = 24340.4682 VDWAALS = 52489.1981 EELEC = -485241.2900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 161757.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318193.2828 EKtot = 78106.4885 EPtot = -396299.7714 BOND = 1413.8174 ANGLE = 3747.3174 DIHED = 5401.9686 1-4 NB = 1771.2020 1-4 EEL = 24368.0611 VDWAALS = 52199.7975 EELEC = -485201.9353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 161758.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318193.4208 EKtot = 78007.3650 EPtot = -396200.7858 BOND = 1381.0819 ANGLE = 3698.3571 DIHED = 5418.0448 1-4 NB = 1797.8865 1-4 EEL = 24346.7726 VDWAALS = 52183.7753 EELEC = -485026.7041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 161759.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318192.4574 EKtot = 78166.6578 EPtot = -396359.1152 BOND = 1403.2720 ANGLE = 3751.1346 DIHED = 5402.1364 1-4 NB = 1809.2650 1-4 EEL = 24396.5073 VDWAALS = 52651.1739 EELEC = -485772.6044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 161760.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318194.4253 EKtot = 78030.4872 EPtot = -396224.9125 BOND = 1400.2604 ANGLE = 3665.9793 DIHED = 5412.7098 1-4 NB = 1778.4998 1-4 EEL = 24378.5351 VDWAALS = 52448.4758 EELEC = -485309.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 161761.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318193.9766 EKtot = 78120.8075 EPtot = -396314.7841 BOND = 1389.0687 ANGLE = 3713.9431 DIHED = 5418.1047 1-4 NB = 1793.4078 1-4 EEL = 24349.2233 VDWAALS = 52546.2672 EELEC = -485524.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 161762.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318195.2134 EKtot = 78099.7206 EPtot = -396294.9340 BOND = 1387.6296 ANGLE = 3670.9138 DIHED = 5411.4784 1-4 NB = 1794.8298 1-4 EEL = 24452.8397 VDWAALS = 52344.0414 EELEC = -485356.6668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 161763.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318194.9945 EKtot = 78254.2843 EPtot = -396449.2788 BOND = 1446.8491 ANGLE = 3671.2707 DIHED = 5379.2463 1-4 NB = 1795.1831 1-4 EEL = 24442.0251 VDWAALS = 52236.0276 EELEC = -485419.8807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 161764.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318195.5552 EKtot = 78175.8781 EPtot = -396371.4333 BOND = 1398.7211 ANGLE = 3646.9962 DIHED = 5407.7473 1-4 NB = 1783.0314 1-4 EEL = 24339.9481 VDWAALS = 52408.9846 EELEC = -485356.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 161765.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318193.1501 EKtot = 77974.1663 EPtot = -396167.3164 BOND = 1389.0594 ANGLE = 3753.7246 DIHED = 5415.0291 1-4 NB = 1780.2651 1-4 EEL = 24388.3350 VDWAALS = 52173.2188 EELEC = -485066.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 161766.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318195.1830 EKtot = 78141.7050 EPtot = -396336.8880 BOND = 1396.6097 ANGLE = 3676.1688 DIHED = 5359.2925 1-4 NB = 1816.5129 1-4 EEL = 24401.9261 VDWAALS = 52461.8016 EELEC = -485449.1994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 161767.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318195.4002 EKtot = 77906.3009 EPtot = -396101.7011 BOND = 1335.6280 ANGLE = 3699.7347 DIHED = 5397.2510 1-4 NB = 1808.3961 1-4 EEL = 24450.9457 VDWAALS = 52296.0483 EELEC = -485089.7049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 161768.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318194.7461 EKtot = 77864.8355 EPtot = -396059.5817 BOND = 1403.5795 ANGLE = 3771.1956 DIHED = 5386.9768 1-4 NB = 1785.1563 1-4 EEL = 24446.1906 VDWAALS = 52698.4034 EELEC = -485551.0839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 161769.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318193.5726 EKtot = 77919.3338 EPtot = -396112.9064 BOND = 1423.1079 ANGLE = 3692.5593 DIHED = 5365.6842 1-4 NB = 1795.4370 1-4 EEL = 24356.2866 VDWAALS = 52193.4397 EELEC = -484939.4210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 161770.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318195.5817 EKtot = 77962.4758 EPtot = -396158.0575 BOND = 1463.5838 ANGLE = 3735.0024 DIHED = 5389.6038 1-4 NB = 1764.7273 1-4 EEL = 24375.0921 VDWAALS = 52795.6710 EELEC = -485681.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 161771.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318194.3303 EKtot = 78044.7994 EPtot = -396239.1298 BOND = 1364.5857 ANGLE = 3760.8802 DIHED = 5351.6003 1-4 NB = 1795.0314 1-4 EEL = 24342.4920 VDWAALS = 52579.7359 EELEC = -485433.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 161772.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318194.0840 EKtot = 78112.7854 EPtot = -396306.8694 BOND = 1402.0414 ANGLE = 3719.7891 DIHED = 5448.0350 1-4 NB = 1784.4685 1-4 EEL = 24436.2137 VDWAALS = 52078.8867 EELEC = -485176.3037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 161773.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318195.0838 EKtot = 78470.0505 EPtot = -396665.1342 BOND = 1364.7863 ANGLE = 3709.1379 DIHED = 5404.0470 1-4 NB = 1781.5424 1-4 EEL = 24434.4669 VDWAALS = 52814.1380 EELEC = -486173.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9321E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 161774.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318194.9939 EKtot = 77981.6500 EPtot = -396176.6439 BOND = 1396.5453 ANGLE = 3754.7126 DIHED = 5417.3411 1-4 NB = 1793.6663 1-4 EEL = 24400.0551 VDWAALS = 52411.5887 EELEC = -485350.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 161775.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318195.8594 EKtot = 78019.4271 EPtot = -396215.2866 BOND = 1391.0731 ANGLE = 3731.3257 DIHED = 5391.3399 1-4 NB = 1782.3235 1-4 EEL = 24376.2839 VDWAALS = 52286.4860 EELEC = -485174.1187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 161776.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318194.8237 EKtot = 78065.0958 EPtot = -396259.9195 BOND = 1405.8237 ANGLE = 3747.2766 DIHED = 5386.7521 1-4 NB = 1825.0129 1-4 EEL = 24408.6369 VDWAALS = 52563.7188 EELEC = -485597.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 161777.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318195.2337 EKtot = 77960.7908 EPtot = -396156.0245 BOND = 1400.6694 ANGLE = 3633.2119 DIHED = 5401.6889 1-4 NB = 1762.2464 1-4 EEL = 24380.3411 VDWAALS = 52768.6310 EELEC = -485502.8132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 161778.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318193.7086 EKtot = 78071.8143 EPtot = -396265.5228 BOND = 1408.3337 ANGLE = 3732.5387 DIHED = 5372.7343 1-4 NB = 1757.2920 1-4 EEL = 24381.9638 VDWAALS = 52073.5033 EELEC = -484991.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 161779.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318195.9119 EKtot = 77996.5238 EPtot = -396192.4357 BOND = 1428.3218 ANGLE = 3630.5978 DIHED = 5407.7901 1-4 NB = 1829.8805 1-4 EEL = 24497.0831 VDWAALS = 52060.8335 EELEC = -485046.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 161780.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318196.2954 EKtot = 78203.2951 EPtot = -396399.5906 BOND = 1429.8577 ANGLE = 3662.3847 DIHED = 5395.9708 1-4 NB = 1774.2343 1-4 EEL = 24357.2213 VDWAALS = 52818.9591 EELEC = -485838.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4376E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 161781.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318194.4097 EKtot = 77994.9080 EPtot = -396189.3177 BOND = 1396.1624 ANGLE = 3652.8224 DIHED = 5416.5615 1-4 NB = 1819.1857 1-4 EEL = 24408.6039 VDWAALS = 52174.2147 EELEC = -485056.8684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 161782.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318195.8229 EKtot = 77869.2511 EPtot = -396065.0740 BOND = 1396.6658 ANGLE = 3657.9581 DIHED = 5425.4553 1-4 NB = 1752.7822 1-4 EEL = 24367.4151 VDWAALS = 52372.7595 EELEC = -485038.1100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3883E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 161783.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318195.3663 EKtot = 78034.9923 EPtot = -396230.3586 BOND = 1389.5220 ANGLE = 3770.9999 DIHED = 5388.2137 1-4 NB = 1756.8289 1-4 EEL = 24339.3039 VDWAALS = 52358.0509 EELEC = -485233.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 161784.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318194.6752 EKtot = 77989.3885 EPtot = -396184.0637 BOND = 1383.5736 ANGLE = 3684.9984 DIHED = 5399.3228 1-4 NB = 1808.8648 1-4 EEL = 24394.7541 VDWAALS = 52389.5535 EELEC = -485245.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7432E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 161785.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318194.0751 EKtot = 78025.6100 EPtot = -396219.6851 BOND = 1410.0577 ANGLE = 3693.1962 DIHED = 5399.7080 1-4 NB = 1780.7480 1-4 EEL = 24369.5363 VDWAALS = 52270.0157 EELEC = -485142.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3563E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 161786.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318194.7914 EKtot = 78392.8691 EPtot = -396587.6605 BOND = 1364.4391 ANGLE = 3649.5780 DIHED = 5384.8417 1-4 NB = 1762.2530 1-4 EEL = 24345.9480 VDWAALS = 52512.1189 EELEC = -485606.8390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 161787.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318194.8352 EKtot = 78459.9687 EPtot = -396654.8039 BOND = 1364.5144 ANGLE = 3695.3654 DIHED = 5418.6946 1-4 NB = 1765.0406 1-4 EEL = 24420.3007 VDWAALS = 52953.4085 EELEC = -486272.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 161788.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318195.3979 EKtot = 78088.9153 EPtot = -396284.3131 BOND = 1362.2718 ANGLE = 3590.7557 DIHED = 5427.3875 1-4 NB = 1825.7109 1-4 EEL = 24386.5468 VDWAALS = 52562.3292 EELEC = -485439.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 161789.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318194.5426 EKtot = 77890.5087 EPtot = -396085.0513 BOND = 1383.1243 ANGLE = 3652.1751 DIHED = 5369.8764 1-4 NB = 1792.3752 1-4 EEL = 24417.8306 VDWAALS = 52168.3761 EELEC = -484868.8090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 161790.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318194.5849 EKtot = 78072.8368 EPtot = -396267.4217 BOND = 1399.6283 ANGLE = 3671.5532 DIHED = 5420.8063 1-4 NB = 1773.5338 1-4 EEL = 24408.6595 VDWAALS = 52845.7575 EELEC = -485787.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 161791.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318193.9593 EKtot = 78162.4042 EPtot = -396356.3636 BOND = 1406.8907 ANGLE = 3680.6057 DIHED = 5390.3526 1-4 NB = 1783.4529 1-4 EEL = 24338.8483 VDWAALS = 53126.6697 EELEC = -486083.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 161792.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318192.8510 EKtot = 78031.9214 EPtot = -396224.7725 BOND = 1408.2157 ANGLE = 3742.6015 DIHED = 5363.3596 1-4 NB = 1772.8307 1-4 EEL = 24369.9310 VDWAALS = 51797.4441 EELEC = -484679.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 161793.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318192.1729 EKtot = 77877.2177 EPtot = -396069.3906 BOND = 1402.1711 ANGLE = 3650.1697 DIHED = 5413.4286 1-4 NB = 1793.6467 1-4 EEL = 24393.3155 VDWAALS = 51861.6177 EELEC = -484583.7400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 161794.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318194.3836 EKtot = 78102.9125 EPtot = -396297.2962 BOND = 1410.0895 ANGLE = 3628.7777 DIHED = 5407.4668 1-4 NB = 1782.2786 1-4 EEL = 24408.1365 VDWAALS = 52372.5963 EELEC = -485306.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 161795.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318195.5223 EKtot = 78269.7088 EPtot = -396465.2312 BOND = 1407.5960 ANGLE = 3641.2727 DIHED = 5387.9051 1-4 NB = 1796.5081 1-4 EEL = 24415.6907 VDWAALS = 52526.5127 EELEC = -485640.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 161796.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318195.4312 EKtot = 78051.9976 EPtot = -396247.4287 BOND = 1408.6162 ANGLE = 3653.6120 DIHED = 5442.2422 1-4 NB = 1774.0883 1-4 EEL = 24435.3317 VDWAALS = 52461.6688 EELEC = -485422.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 161797.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318194.1798 EKtot = 77716.3864 EPtot = -395910.5663 BOND = 1424.6874 ANGLE = 3665.9508 DIHED = 5415.7034 1-4 NB = 1767.5289 1-4 EEL = 24416.9680 VDWAALS = 52695.2460 EELEC = -485296.6508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 161798.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318192.5460 EKtot = 77852.7641 EPtot = -396045.3100 BOND = 1432.6670 ANGLE = 3744.3289 DIHED = 5378.1496 1-4 NB = 1785.7741 1-4 EEL = 24393.0109 VDWAALS = 52433.9163 EELEC = -485213.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 161799.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318197.8098 EKtot = 78410.4427 EPtot = -396608.2525 BOND = 1393.3786 ANGLE = 3645.2919 DIHED = 5326.0811 1-4 NB = 1793.5472 1-4 EEL = 24383.9887 VDWAALS = 52814.3693 EELEC = -485964.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 161800.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318194.9445 EKtot = 78362.5916 EPtot = -396557.5361 BOND = 1386.2771 ANGLE = 3673.3464 DIHED = 5420.9938 1-4 NB = 1767.0023 1-4 EEL = 24339.7284 VDWAALS = 52850.3335 EELEC = -485995.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 161800.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318194.9706 EKtot = 78089.3702 EPtot = -396284.3408 BOND = 1392.9079 ANGLE = 3695.1410 DIHED = 5390.6025 1-4 NB = 1787.3104 1-4 EEL = 24388.5110 VDWAALS = 52452.7720 EELEC = -485391.5857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8036E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 161800.000 TEMP(K) = 0.65 PRESS = 0.0 Etot = 1.0552 EKtot = 169.2397 EPtot = 169.5624 BOND = 30.9923 ANGLE = 47.0551 DIHED = 25.4290 1-4 NB = 18.4390 1-4 EEL = 46.1204 VDWAALS = 293.7795 EELEC = 365.5418 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1702 Ewald error estimate: 0.4430E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9115.60 34.83 | Nonbond 16478.68 62.96 | Bond 2.94 0.01 | Angle 24.10 0.09 | Dihedral 97.33 0.37 | Shake 129.18 0.49 | RunMD 325.47 1.24 | Other 1.09 0.00 | ------------------------------ | Total 26174.39 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 892.21 3.41 | Build List 750.07 2.87 | --------------------------------- | Total 1642.28 6.27 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 9153.53 34.97 | Exclude Masked 189.41 0.72 | Other 1027.36 3.93 | --------------------------------- | Total 10370.30 39.62 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 306.97 1.17 | Grid Charges 236.97 0.91 | Scalar Sum 1044.78 3.99 | Gradient Sum 356.34 1.36 | FFT 2464.92 9.42 | --------------------------------- | Total 4409.98 16.85 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.22 0.18 | Image Reassign 9.34 0.04 | FFT Reassign 0.10 0.00 | ------------------------------------ | Total 55.65 0.21 | Master Setup CPU time: 1.02 seconds | Master NonSetup CPU time: 27539.42 seconds | Master Total CPU time: 27540.45 seconds 7.65 hours | Master Setup wall time: 2 seconds | Master NonSetup wall time: 27607 seconds | Master Total wall time: 27609 seconds 7.67 hours