------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/19/2008 at 22:13:18 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod252.out | INPCRD: 123_1SVT_chainA_apo_prod251.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod252.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod252.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 =247800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 247801.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318119.2835 EKtot = 77829.2476 EPtot = -395948.5311 BOND = 1490.6571 ANGLE = 3776.2937 DIHED = 5379.9305 1-4 NB = 1757.3767 1-4 EEL = 24349.2368 VDWAALS = 52023.9591 EELEC = -484725.9849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 247802.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318119.1008 EKtot = 77756.6868 EPtot = -395875.7877 BOND = 1428.9561 ANGLE = 3757.9991 DIHED = 5396.0541 1-4 NB = 1789.3584 1-4 EEL = 24364.7138 VDWAALS = 52113.1524 EELEC = -484726.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 247803.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318119.8645 EKtot = 78203.9652 EPtot = -396323.8297 BOND = 1392.8224 ANGLE = 3734.2358 DIHED = 5445.9219 1-4 NB = 1786.4900 1-4 EEL = 24297.4417 VDWAALS = 52128.9287 EELEC = -485109.6702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 247804.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318118.7285 EKtot = 77927.2118 EPtot = -396045.9402 BOND = 1432.4702 ANGLE = 3776.8310 DIHED = 5350.2009 1-4 NB = 1787.5520 1-4 EEL = 24366.1584 VDWAALS = 52224.6637 EELEC = -484983.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 247805.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318118.3621 EKtot = 78295.6242 EPtot = -396413.9863 BOND = 1361.0734 ANGLE = 3760.8014 DIHED = 5380.9091 1-4 NB = 1787.2652 1-4 EEL = 24334.1070 VDWAALS = 52557.0027 EELEC = -485595.1453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 247806.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318118.8381 EKtot = 77980.8865 EPtot = -396099.7246 BOND = 1398.5992 ANGLE = 3748.1162 DIHED = 5406.6187 1-4 NB = 1794.9350 1-4 EEL = 24366.9251 VDWAALS = 52788.0244 EELEC = -485602.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 247807.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318118.3154 EKtot = 78141.3549 EPtot = -396259.6703 BOND = 1410.7395 ANGLE = 3753.2111 DIHED = 5431.5158 1-4 NB = 1810.5043 1-4 EEL = 24333.2317 VDWAALS = 52840.8928 EELEC = -485839.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9163E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 247808.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318121.1673 EKtot = 78236.1049 EPtot = -396357.2722 BOND = 1418.6289 ANGLE = 3730.1120 DIHED = 5355.7088 1-4 NB = 1758.1122 1-4 EEL = 24326.2598 VDWAALS = 52701.3776 EELEC = -485647.4716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 247809.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318120.0758 EKtot = 78238.4720 EPtot = -396358.5478 BOND = 1394.6538 ANGLE = 3692.8617 DIHED = 5398.9990 1-4 NB = 1803.2516 1-4 EEL = 24345.5617 VDWAALS = 52686.1643 EELEC = -485680.0398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 247810.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318119.6416 EKtot = 77924.1979 EPtot = -396043.8394 BOND = 1409.1088 ANGLE = 3731.0621 DIHED = 5382.1160 1-4 NB = 1795.2724 1-4 EEL = 24373.2204 VDWAALS = 52915.3266 EELEC = -485649.9458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 247811.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318119.1280 EKtot = 77923.4484 EPtot = -396042.5764 BOND = 1399.4334 ANGLE = 3668.2892 DIHED = 5399.1843 1-4 NB = 1815.4094 1-4 EEL = 24364.4046 VDWAALS = 52757.1977 EELEC = -485446.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 247812.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318120.9517 EKtot = 78275.3905 EPtot = -396396.3422 BOND = 1421.1215 ANGLE = 3686.3868 DIHED = 5352.9280 1-4 NB = 1768.0473 1-4 EEL = 24424.9413 VDWAALS = 52509.9718 EELEC = -485559.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 247813.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318121.0779 EKtot = 78148.9586 EPtot = -396270.0364 BOND = 1405.5677 ANGLE = 3765.8668 DIHED = 5371.3037 1-4 NB = 1785.3091 1-4 EEL = 24300.1428 VDWAALS = 52722.1244 EELEC = -485620.3509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 247814.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318120.4107 EKtot = 78106.6822 EPtot = -396227.0929 BOND = 1479.3329 ANGLE = 3629.2146 DIHED = 5399.4584 1-4 NB = 1773.2608 1-4 EEL = 24371.4326 VDWAALS = 52420.9718 EELEC = -485300.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 247815.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318119.3270 EKtot = 78025.6258 EPtot = -396144.9528 BOND = 1410.9769 ANGLE = 3748.4208 DIHED = 5363.0698 1-4 NB = 1758.8545 1-4 EEL = 24293.6028 VDWAALS = 52468.2724 EELEC = -485188.1501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 247816.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318120.9406 EKtot = 78056.8014 EPtot = -396177.7420 BOND = 1396.8511 ANGLE = 3615.2107 DIHED = 5387.9223 1-4 NB = 1803.6534 1-4 EEL = 24409.0706 VDWAALS = 52735.1771 EELEC = -485525.6272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 247817.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318119.4280 EKtot = 77945.2477 EPtot = -396064.6757 BOND = 1425.2657 ANGLE = 3746.6402 DIHED = 5363.8129 1-4 NB = 1774.1712 1-4 EEL = 24408.0298 VDWAALS = 51916.6943 EELEC = -484699.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 247818.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318119.9848 EKtot = 77880.2058 EPtot = -396000.1906 BOND = 1336.5029 ANGLE = 3722.4569 DIHED = 5387.5759 1-4 NB = 1775.8690 1-4 EEL = 24397.4005 VDWAALS = 52334.9298 EELEC = -484954.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 247819.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318120.2764 EKtot = 78204.5121 EPtot = -396324.7885 BOND = 1367.6374 ANGLE = 3733.3241 DIHED = 5420.0544 1-4 NB = 1737.6238 1-4 EEL = 24332.2595 VDWAALS = 53045.5398 EELEC = -485961.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 247820.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318119.1460 EKtot = 77803.2240 EPtot = -395922.3699 BOND = 1423.4130 ANGLE = 3659.2384 DIHED = 5365.5223 1-4 NB = 1805.8401 1-4 EEL = 24407.1963 VDWAALS = 52325.7525 EELEC = -484909.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 247821.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318120.6484 EKtot = 77853.6719 EPtot = -395974.3203 BOND = 1372.3048 ANGLE = 3711.4330 DIHED = 5417.4223 1-4 NB = 1785.0332 1-4 EEL = 24401.4793 VDWAALS = 53155.8026 EELEC = -485817.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 247822.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318118.1761 EKtot = 78056.3950 EPtot = -396174.5711 BOND = 1442.2457 ANGLE = 3702.1571 DIHED = 5443.6771 1-4 NB = 1776.5197 1-4 EEL = 24285.0764 VDWAALS = 52594.0304 EELEC = -485418.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 247823.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318119.9677 EKtot = 78021.2493 EPtot = -396141.2171 BOND = 1352.4358 ANGLE = 3679.6951 DIHED = 5377.4198 1-4 NB = 1776.2462 1-4 EEL = 24378.4993 VDWAALS = 52736.0081 EELEC = -485441.5213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 247824.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318121.3388 EKtot = 78410.0868 EPtot = -396531.4256 BOND = 1368.0344 ANGLE = 3758.8823 DIHED = 5397.3727 1-4 NB = 1789.6058 1-4 EEL = 24286.4558 VDWAALS = 52088.5328 EELEC = -485220.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 247825.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318120.2542 EKtot = 78127.7127 EPtot = -396247.9669 BOND = 1405.7787 ANGLE = 3709.7421 DIHED = 5424.1473 1-4 NB = 1809.9532 1-4 EEL = 24395.4977 VDWAALS = 51912.3083 EELEC = -484905.3943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 247826.000 TEMP(K) = 300.23 PRESS = 0.0 Etot = -318119.8163 EKtot = 77758.5362 EPtot = -395878.3525 BOND = 1385.1560 ANGLE = 3773.2971 DIHED = 5395.3649 1-4 NB = 1795.0154 1-4 EEL = 24400.1659 VDWAALS = 52168.1774 EELEC = -484795.5292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 247827.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318120.6160 EKtot = 77944.6278 EPtot = -396065.2438 BOND = 1372.6457 ANGLE = 3786.7494 DIHED = 5390.7289 1-4 NB = 1784.6452 1-4 EEL = 24374.0973 VDWAALS = 52449.9543 EELEC = -485224.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 247828.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318120.1545 EKtot = 78228.0886 EPtot = -396348.2432 BOND = 1444.4406 ANGLE = 3655.5150 DIHED = 5376.9929 1-4 NB = 1813.4851 1-4 EEL = 24454.8386 VDWAALS = 52682.9305 EELEC = -485776.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 247829.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318120.9440 EKtot = 78168.3771 EPtot = -396289.3211 BOND = 1400.3807 ANGLE = 3765.3063 DIHED = 5400.4094 1-4 NB = 1788.3743 1-4 EEL = 24292.6631 VDWAALS = 52619.9183 EELEC = -485556.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 247830.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318120.4752 EKtot = 78032.6524 EPtot = -396153.1276 BOND = 1407.0970 ANGLE = 3733.4982 DIHED = 5447.7309 1-4 NB = 1782.7273 1-4 EEL = 24303.2587 VDWAALS = 52590.6856 EELEC = -485418.1254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 247831.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318120.3060 EKtot = 78304.7615 EPtot = -396425.0675 BOND = 1411.3457 ANGLE = 3623.9274 DIHED = 5412.2493 1-4 NB = 1811.1363 1-4 EEL = 24410.4412 VDWAALS = 52434.7713 EELEC = -485528.9387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 247832.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318121.4253 EKtot = 78270.3728 EPtot = -396391.7982 BOND = 1389.4489 ANGLE = 3749.4634 DIHED = 5352.3601 1-4 NB = 1786.0892 1-4 EEL = 24348.6651 VDWAALS = 52578.2434 EELEC = -485596.0683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 247833.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318121.0782 EKtot = 78259.7028 EPtot = -396380.7810 BOND = 1380.1458 ANGLE = 3714.3767 DIHED = 5414.3436 1-4 NB = 1792.7691 1-4 EEL = 24336.9207 VDWAALS = 52714.0056 EELEC = -485733.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 247834.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318119.0369 EKtot = 78339.7571 EPtot = -396458.7940 BOND = 1462.9025 ANGLE = 3729.4278 DIHED = 5397.3641 1-4 NB = 1823.8278 1-4 EEL = 24362.7936 VDWAALS = 52254.0418 EELEC = -485489.1515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 247835.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318119.8212 EKtot = 78188.9057 EPtot = -396308.7269 BOND = 1425.8218 ANGLE = 3732.0553 DIHED = 5381.9140 1-4 NB = 1796.3914 1-4 EEL = 24361.3545 VDWAALS = 52684.0090 EELEC = -485690.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 247836.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318119.9552 EKtot = 77785.1784 EPtot = -395905.1336 BOND = 1432.9710 ANGLE = 3683.4197 DIHED = 5417.7578 1-4 NB = 1791.1830 1-4 EEL = 24342.1018 VDWAALS = 52366.9935 EELEC = -484939.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 247837.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318121.4956 EKtot = 78404.8220 EPtot = -396526.3176 BOND = 1374.3051 ANGLE = 3628.4157 DIHED = 5392.7995 1-4 NB = 1784.9810 1-4 EEL = 24428.8939 VDWAALS = 51852.5561 EELEC = -484988.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 247838.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318120.8284 EKtot = 78050.8736 EPtot = -396171.7020 BOND = 1345.8553 ANGLE = 3647.5274 DIHED = 5381.2432 1-4 NB = 1804.2839 1-4 EEL = 24403.6596 VDWAALS = 52236.0570 EELEC = -484990.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 247839.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318119.8043 EKtot = 78162.4473 EPtot = -396282.2516 BOND = 1342.8877 ANGLE = 3719.0224 DIHED = 5422.0748 1-4 NB = 1760.9092 1-4 EEL = 24343.1588 VDWAALS = 52308.4175 EELEC = -485178.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 247840.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318119.5664 EKtot = 78059.1832 EPtot = -396178.7496 BOND = 1397.0681 ANGLE = 3706.7681 DIHED = 5378.9426 1-4 NB = 1783.0358 1-4 EEL = 24359.9406 VDWAALS = 52444.3522 EELEC = -485248.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 247841.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318118.7239 EKtot = 77925.8624 EPtot = -396044.5863 BOND = 1376.5754 ANGLE = 3699.8855 DIHED = 5360.5155 1-4 NB = 1800.9056 1-4 EEL = 24377.4332 VDWAALS = 52272.1865 EELEC = -484932.0881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 247842.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318118.7929 EKtot = 77816.1776 EPtot = -395934.9704 BOND = 1414.9376 ANGLE = 3670.4486 DIHED = 5392.1886 1-4 NB = 1799.8141 1-4 EEL = 24369.4155 VDWAALS = 52369.1329 EELEC = -484950.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 247843.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318121.2928 EKtot = 78000.1343 EPtot = -396121.4272 BOND = 1409.4269 ANGLE = 3606.7833 DIHED = 5383.4653 1-4 NB = 1769.6359 1-4 EEL = 24349.9850 VDWAALS = 52446.8903 EELEC = -485087.6138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 247844.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318118.9580 EKtot = 77956.5073 EPtot = -396075.4654 BOND = 1393.2840 ANGLE = 3714.7682 DIHED = 5369.7967 1-4 NB = 1750.1494 1-4 EEL = 24380.7966 VDWAALS = 52162.8219 EELEC = -484847.0821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 247845.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318117.9492 EKtot = 77864.7755 EPtot = -395982.7247 BOND = 1417.9778 ANGLE = 3701.1199 DIHED = 5401.7194 1-4 NB = 1799.6148 1-4 EEL = 24352.7142 VDWAALS = 52753.0564 EELEC = -485408.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 247846.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318121.6338 EKtot = 78330.5517 EPtot = -396452.1855 BOND = 1371.6727 ANGLE = 3592.7940 DIHED = 5360.3554 1-4 NB = 1765.5692 1-4 EEL = 24355.5219 VDWAALS = 52689.0827 EELEC = -485587.1815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 247847.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318118.4617 EKtot = 78285.3069 EPtot = -396403.7686 BOND = 1372.6804 ANGLE = 3704.4762 DIHED = 5398.2782 1-4 NB = 1790.7472 1-4 EEL = 24375.1107 VDWAALS = 52813.7493 EELEC = -485858.8108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 247848.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318119.4226 EKtot = 77871.2947 EPtot = -395990.7174 BOND = 1368.5664 ANGLE = 3730.6365 DIHED = 5386.1006 1-4 NB = 1796.6885 1-4 EEL = 24421.7358 VDWAALS = 51979.9252 EELEC = -484674.3704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 247849.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318119.3436 EKtot = 78228.1973 EPtot = -396347.5410 BOND = 1372.5344 ANGLE = 3688.9743 DIHED = 5392.0015 1-4 NB = 1788.8662 1-4 EEL = 24403.8352 VDWAALS = 52353.7606 EELEC = -485347.5131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 247850.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318118.9037 EKtot = 77972.1617 EPtot = -396091.0655 BOND = 1391.2123 ANGLE = 3743.4457 DIHED = 5393.5356 1-4 NB = 1786.4183 1-4 EEL = 24348.4386 VDWAALS = 52658.0203 EELEC = -485412.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 247851.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318118.9949 EKtot = 78289.6464 EPtot = -396408.6413 BOND = 1399.9682 ANGLE = 3597.7671 DIHED = 5360.7117 1-4 NB = 1802.9968 1-4 EEL = 24474.1493 VDWAALS = 52027.7519 EELEC = -485071.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 247852.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318118.7275 EKtot = 78203.0531 EPtot = -396321.7806 BOND = 1380.2283 ANGLE = 3706.2465 DIHED = 5365.7912 1-4 NB = 1799.1525 1-4 EEL = 24356.1663 VDWAALS = 52329.2737 EELEC = -485258.6390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 247853.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318120.5554 EKtot = 78071.8184 EPtot = -396192.3738 BOND = 1344.6794 ANGLE = 3694.9770 DIHED = 5392.3272 1-4 NB = 1811.9552 1-4 EEL = 24399.7126 VDWAALS = 52706.9274 EELEC = -485542.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 247854.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318121.7729 EKtot = 78239.7672 EPtot = -396361.5400 BOND = 1322.6759 ANGLE = 3744.3121 DIHED = 5348.7390 1-4 NB = 1806.7019 1-4 EEL = 24424.4480 VDWAALS = 52345.2812 EELEC = -485353.6982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 247855.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318120.5269 EKtot = 78126.1226 EPtot = -396246.6495 BOND = 1360.4108 ANGLE = 3716.4093 DIHED = 5373.0967 1-4 NB = 1769.1593 1-4 EEL = 24377.3409 VDWAALS = 52060.7066 EELEC = -484903.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9673E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 247856.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318118.7513 EKtot = 77955.8932 EPtot = -396074.6445 BOND = 1426.3833 ANGLE = 3654.6686 DIHED = 5369.5015 1-4 NB = 1800.1557 1-4 EEL = 24414.1915 VDWAALS = 52444.1866 EELEC = -485183.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 247857.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318119.0952 EKtot = 78139.4790 EPtot = -396258.5742 BOND = 1425.9250 ANGLE = 3639.9478 DIHED = 5336.6742 1-4 NB = 1766.4482 1-4 EEL = 24397.0841 VDWAALS = 52044.0497 EELEC = -484868.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 247858.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318119.1906 EKtot = 78094.9742 EPtot = -396214.1648 BOND = 1383.0025 ANGLE = 3687.6250 DIHED = 5382.4380 1-4 NB = 1766.7090 1-4 EEL = 24332.8628 VDWAALS = 52232.3588 EELEC = -484999.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 247859.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318121.1746 EKtot = 78172.7908 EPtot = -396293.9654 BOND = 1393.9240 ANGLE = 3653.6518 DIHED = 5370.2610 1-4 NB = 1772.7527 1-4 EEL = 24386.3684 VDWAALS = 52446.8591 EELEC = -485317.7825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 247860.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318120.9568 EKtot = 78332.2209 EPtot = -396453.1777 BOND = 1409.5053 ANGLE = 3677.7160 DIHED = 5379.3759 1-4 NB = 1779.1678 1-4 EEL = 24343.7596 VDWAALS = 52644.8670 EELEC = -485687.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 247861.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318122.3273 EKtot = 78378.3796 EPtot = -396500.7068 BOND = 1400.7973 ANGLE = 3620.0723 DIHED = 5379.5263 1-4 NB = 1772.3293 1-4 EEL = 24401.4149 VDWAALS = 52574.2306 EELEC = -485649.0776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 247862.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318120.0139 EKtot = 78076.3492 EPtot = -396196.3631 BOND = 1385.3061 ANGLE = 3708.9953 DIHED = 5417.0440 1-4 NB = 1774.5278 1-4 EEL = 24397.4425 VDWAALS = 52417.0089 EELEC = -485296.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 247863.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318119.4026 EKtot = 77966.8276 EPtot = -396086.2302 BOND = 1395.5569 ANGLE = 3735.7305 DIHED = 5380.4021 1-4 NB = 1775.5690 1-4 EEL = 24390.0622 VDWAALS = 52382.6386 EELEC = -485146.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 247864.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318120.9117 EKtot = 78500.7468 EPtot = -396621.6585 BOND = 1400.7297 ANGLE = 3657.1480 DIHED = 5415.9390 1-4 NB = 1802.5220 1-4 EEL = 24381.8607 VDWAALS = 52910.7995 EELEC = -486190.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 247865.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318119.4951 EKtot = 77955.3676 EPtot = -396074.8627 BOND = 1349.5044 ANGLE = 3691.4308 DIHED = 5373.0678 1-4 NB = 1799.6702 1-4 EEL = 24382.0705 VDWAALS = 52508.5905 EELEC = -485179.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 247866.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318119.7979 EKtot = 78028.3537 EPtot = -396148.1516 BOND = 1346.3916 ANGLE = 3704.9443 DIHED = 5370.2947 1-4 NB = 1798.7197 1-4 EEL = 24367.1608 VDWAALS = 53302.6517 EELEC = -486038.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 247867.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318119.2747 EKtot = 78069.9313 EPtot = -396189.2060 BOND = 1385.1627 ANGLE = 3706.0137 DIHED = 5383.6685 1-4 NB = 1802.6767 1-4 EEL = 24463.4528 VDWAALS = 52497.7998 EELEC = -485427.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 247868.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318120.1522 EKtot = 78205.6679 EPtot = -396325.8201 BOND = 1368.6780 ANGLE = 3754.2413 DIHED = 5368.9038 1-4 NB = 1797.5166 1-4 EEL = 24430.6115 VDWAALS = 52288.8434 EELEC = -485334.6147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 247869.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318119.8636 EKtot = 78214.4678 EPtot = -396334.3314 BOND = 1408.0769 ANGLE = 3652.1458 DIHED = 5368.4659 1-4 NB = 1792.7076 1-4 EEL = 24393.3798 VDWAALS = 52256.6486 EELEC = -485205.7559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4141E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 247870.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318120.6533 EKtot = 78281.5230 EPtot = -396402.1762 BOND = 1366.2187 ANGLE = 3680.7795 DIHED = 5357.1149 1-4 NB = 1788.2228 1-4 EEL = 24366.5306 VDWAALS = 52921.7292 EELEC = -485882.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 247871.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318121.7540 EKtot = 78291.1577 EPtot = -396412.9116 BOND = 1386.7158 ANGLE = 3663.3020 DIHED = 5382.4506 1-4 NB = 1817.1521 1-4 EEL = 24368.4232 VDWAALS = 51725.8160 EELEC = -484756.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6465E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 247872.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318121.0056 EKtot = 78215.1303 EPtot = -396336.1359 BOND = 1342.5146 ANGLE = 3639.3329 DIHED = 5410.0988 1-4 NB = 1791.7128 1-4 EEL = 24370.2183 VDWAALS = 52434.8743 EELEC = -485324.8877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9248E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 247873.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318120.9010 EKtot = 78367.5339 EPtot = -396488.4350 BOND = 1377.7320 ANGLE = 3673.0912 DIHED = 5401.1790 1-4 NB = 1806.4007 1-4 EEL = 24338.7203 VDWAALS = 52869.1117 EELEC = -485954.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 247874.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318119.6581 EKtot = 77952.5091 EPtot = -396072.1672 BOND = 1367.7150 ANGLE = 3601.5045 DIHED = 5390.9586 1-4 NB = 1810.4026 1-4 EEL = 24410.4260 VDWAALS = 52494.5831 EELEC = -485147.7570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 247875.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318119.8873 EKtot = 78219.2271 EPtot = -396339.1144 BOND = 1376.0405 ANGLE = 3661.9782 DIHED = 5359.5816 1-4 NB = 1774.3099 1-4 EEL = 24351.5424 VDWAALS = 52430.8356 EELEC = -485293.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 247876.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318120.5541 EKtot = 78286.8745 EPtot = -396407.4286 BOND = 1398.6368 ANGLE = 3690.4975 DIHED = 5410.4363 1-4 NB = 1785.5558 1-4 EEL = 24398.4671 VDWAALS = 52303.4776 EELEC = -485394.4996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 247877.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318120.7094 EKtot = 78062.0008 EPtot = -396182.7102 BOND = 1373.8552 ANGLE = 3641.3945 DIHED = 5368.7676 1-4 NB = 1791.5613 1-4 EEL = 24381.9926 VDWAALS = 52017.0429 EELEC = -484757.3243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 247878.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318118.5540 EKtot = 77751.1885 EPtot = -395869.7426 BOND = 1369.2197 ANGLE = 3769.0965 DIHED = 5396.5889 1-4 NB = 1790.2691 1-4 EEL = 24452.1406 VDWAALS = 52301.9216 EELEC = -484948.9789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 247879.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318120.1305 EKtot = 78094.5591 EPtot = -396214.6896 BOND = 1405.5776 ANGLE = 3685.5148 DIHED = 5397.9135 1-4 NB = 1797.5776 1-4 EEL = 24396.2434 VDWAALS = 52003.5958 EELEC = -484901.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 247880.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318120.4834 EKtot = 78282.4038 EPtot = -396402.8873 BOND = 1431.7302 ANGLE = 3678.5027 DIHED = 5359.1739 1-4 NB = 1759.2105 1-4 EEL = 24333.0714 VDWAALS = 52417.5388 EELEC = -485382.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 247881.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318118.8090 EKtot = 78141.2495 EPtot = -396260.0585 BOND = 1391.5755 ANGLE = 3731.9730 DIHED = 5445.1868 1-4 NB = 1762.1633 1-4 EEL = 24357.8538 VDWAALS = 52346.7984 EELEC = -485295.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3534E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 247882.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318121.9736 EKtot = 78173.9640 EPtot = -396295.9376 BOND = 1361.3013 ANGLE = 3687.5782 DIHED = 5422.4481 1-4 NB = 1774.3225 1-4 EEL = 24350.3384 VDWAALS = 52905.2214 EELEC = -485797.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9764E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 247883.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318120.1607 EKtot = 78000.3595 EPtot = -396120.5202 BOND = 1396.9623 ANGLE = 3755.6432 DIHED = 5362.7371 1-4 NB = 1773.7485 1-4 EEL = 24283.5129 VDWAALS = 52593.0656 EELEC = -485286.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 247884.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318118.9290 EKtot = 78092.9045 EPtot = -396211.8334 BOND = 1390.9651 ANGLE = 3680.6149 DIHED = 5404.8578 1-4 NB = 1803.0388 1-4 EEL = 24426.0347 VDWAALS = 52165.8686 EELEC = -485083.2135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 247885.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318120.2403 EKtot = 78145.6173 EPtot = -396265.8577 BOND = 1404.2497 ANGLE = 3691.7649 DIHED = 5383.5323 1-4 NB = 1782.4662 1-4 EEL = 24322.2494 VDWAALS = 52509.3974 EELEC = -485359.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 247886.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318121.5839 EKtot = 78195.3993 EPtot = -396316.9832 BOND = 1359.6399 ANGLE = 3728.5027 DIHED = 5436.4888 1-4 NB = 1823.9130 1-4 EEL = 24415.7475 VDWAALS = 52488.3929 EELEC = -485569.6682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 247887.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318120.2986 EKtot = 78341.4661 EPtot = -396461.7647 BOND = 1361.1904 ANGLE = 3718.0134 DIHED = 5396.4226 1-4 NB = 1777.3732 1-4 EEL = 24398.4810 VDWAALS = 52505.0195 EELEC = -485618.2648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 247888.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318120.1465 EKtot = 78075.1946 EPtot = -396195.3411 BOND = 1349.3975 ANGLE = 3681.4188 DIHED = 5362.4186 1-4 NB = 1794.6350 1-4 EEL = 24287.0077 VDWAALS = 52672.1873 EELEC = -485342.4060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 247889.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318119.5964 EKtot = 78017.4714 EPtot = -396137.0678 BOND = 1443.2344 ANGLE = 3604.2800 DIHED = 5405.9493 1-4 NB = 1817.0331 1-4 EEL = 24384.3467 VDWAALS = 53306.5331 EELEC = -486098.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 247890.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318118.8009 EKtot = 78245.6763 EPtot = -396364.4772 BOND = 1390.0380 ANGLE = 3654.9934 DIHED = 5354.4947 1-4 NB = 1811.0673 1-4 EEL = 24376.8109 VDWAALS = 52448.6430 EELEC = -485400.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 247891.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318118.7230 EKtot = 77900.0130 EPtot = -396018.7360 BOND = 1370.7361 ANGLE = 3772.1068 DIHED = 5337.4404 1-4 NB = 1810.9609 1-4 EEL = 24371.6434 VDWAALS = 52350.9481 EELEC = -485032.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 247892.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318119.6704 EKtot = 78159.8443 EPtot = -396279.5148 BOND = 1381.5504 ANGLE = 3776.6881 DIHED = 5379.2427 1-4 NB = 1784.7684 1-4 EEL = 24284.2961 VDWAALS = 52510.4050 EELEC = -485396.4654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9323E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 247893.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -318122.4802 EKtot = 78671.3269 EPtot = -396793.8071 BOND = 1340.6094 ANGLE = 3739.9242 DIHED = 5339.7085 1-4 NB = 1788.7112 1-4 EEL = 24366.1807 VDWAALS = 51938.9935 EELEC = -485307.9346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 247894.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318119.1088 EKtot = 78168.8181 EPtot = -396287.9269 BOND = 1397.8223 ANGLE = 3745.6259 DIHED = 5383.9296 1-4 NB = 1776.9947 1-4 EEL = 24294.0468 VDWAALS = 52949.7314 EELEC = -485836.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 247895.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318121.2614 EKtot = 78302.8301 EPtot = -396424.0915 BOND = 1370.1123 ANGLE = 3700.3695 DIHED = 5400.3340 1-4 NB = 1772.6213 1-4 EEL = 24380.1378 VDWAALS = 52842.8778 EELEC = -485890.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 247896.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318119.4114 EKtot = 78054.3126 EPtot = -396173.7241 BOND = 1379.3951 ANGLE = 3653.4711 DIHED = 5358.0514 1-4 NB = 1788.0445 1-4 EEL = 24361.4146 VDWAALS = 52078.6991 EELEC = -484792.7999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 247897.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318119.6492 EKtot = 78055.2938 EPtot = -396174.9430 BOND = 1387.2601 ANGLE = 3743.8623 DIHED = 5402.4668 1-4 NB = 1785.3598 1-4 EEL = 24326.3773 VDWAALS = 52192.9708 EELEC = -485013.2401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 247898.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318119.2520 EKtot = 78134.4886 EPtot = -396253.7406 BOND = 1396.3080 ANGLE = 3720.4442 DIHED = 5359.9494 1-4 NB = 1793.7366 1-4 EEL = 24366.6415 VDWAALS = 52310.9361 EELEC = -485201.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5959E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 247899.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318120.2567 EKtot = 78109.9621 EPtot = -396230.2189 BOND = 1437.9258 ANGLE = 3689.4872 DIHED = 5384.1694 1-4 NB = 1773.8566 1-4 EEL = 24458.6605 VDWAALS = 52252.7897 EELEC = -485227.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 247900.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -318121.2405 EKtot = 78740.3077 EPtot = -396861.5482 BOND = 1434.0085 ANGLE = 3699.2849 DIHED = 5394.5535 1-4 NB = 1769.4590 1-4 EEL = 24332.1756 VDWAALS = 53024.3759 EELEC = -486515.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 247901.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318119.5809 EKtot = 78255.3778 EPtot = -396374.9587 BOND = 1403.7942 ANGLE = 3631.0996 DIHED = 5403.1081 1-4 NB = 1791.1738 1-4 EEL = 24418.0227 VDWAALS = 52225.6482 EELEC = -485247.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 247902.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318119.9855 EKtot = 78096.4570 EPtot = -396216.4425 BOND = 1411.5353 ANGLE = 3696.5426 DIHED = 5355.9114 1-4 NB = 1757.6482 1-4 EEL = 24358.9587 VDWAALS = 52492.3816 EELEC = -485289.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 247903.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318120.2000 EKtot = 77926.4425 EPtot = -396046.6425 BOND = 1391.0391 ANGLE = 3690.3836 DIHED = 5419.6337 1-4 NB = 1756.4524 1-4 EEL = 24293.9162 VDWAALS = 51954.5609 EELEC = -484552.6283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5530E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 247904.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318120.5307 EKtot = 78252.6750 EPtot = -396373.2056 BOND = 1377.7651 ANGLE = 3673.0628 DIHED = 5439.4611 1-4 NB = 1808.2651 1-4 EEL = 24362.7193 VDWAALS = 52238.7867 EELEC = -485273.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 247905.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318120.7966 EKtot = 78217.2526 EPtot = -396338.0492 BOND = 1420.0270 ANGLE = 3586.0769 DIHED = 5386.5614 1-4 NB = 1780.2698 1-4 EEL = 24404.0947 VDWAALS = 52030.2973 EELEC = -484945.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 247906.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318119.1977 EKtot = 77993.3998 EPtot = -396112.5975 BOND = 1364.7164 ANGLE = 3715.6929 DIHED = 5321.7218 1-4 NB = 1792.7247 1-4 EEL = 24313.2013 VDWAALS = 52337.3806 EELEC = -484958.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 247907.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318119.6543 EKtot = 78050.9111 EPtot = -396170.5655 BOND = 1415.3227 ANGLE = 3634.8864 DIHED = 5401.6520 1-4 NB = 1768.4505 1-4 EEL = 24408.7889 VDWAALS = 52483.9620 EELEC = -485283.6280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 247908.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318120.2652 EKtot = 78223.8010 EPtot = -396344.0662 BOND = 1395.8185 ANGLE = 3676.5135 DIHED = 5379.4596 1-4 NB = 1776.8338 1-4 EEL = 24363.4956 VDWAALS = 52401.5140 EELEC = -485337.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 247909.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318119.6099 EKtot = 77894.2693 EPtot = -396013.8792 BOND = 1402.3444 ANGLE = 3715.7344 DIHED = 5366.1091 1-4 NB = 1772.3774 1-4 EEL = 24395.8188 VDWAALS = 52321.1690 EELEC = -484987.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 247910.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318121.0211 EKtot = 78043.1818 EPtot = -396164.2029 BOND = 1445.1836 ANGLE = 3708.4427 DIHED = 5382.4966 1-4 NB = 1796.3540 1-4 EEL = 24287.6219 VDWAALS = 53211.5766 EELEC = -485995.8783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8242E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 247911.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318121.7590 EKtot = 78437.8969 EPtot = -396559.6559 BOND = 1323.2575 ANGLE = 3724.9989 DIHED = 5361.9394 1-4 NB = 1798.3443 1-4 EEL = 24337.5598 VDWAALS = 51971.6862 EELEC = -485077.4420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 247912.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318120.8704 EKtot = 78218.1021 EPtot = -396338.9725 BOND = 1353.0207 ANGLE = 3687.6886 DIHED = 5356.5859 1-4 NB = 1783.4548 1-4 EEL = 24303.6473 VDWAALS = 51854.3604 EELEC = -484677.7301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 247913.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318121.1740 EKtot = 78345.4508 EPtot = -396466.6248 BOND = 1310.9010 ANGLE = 3658.9672 DIHED = 5395.8749 1-4 NB = 1784.6791 1-4 EEL = 24369.4894 VDWAALS = 52733.8827 EELEC = -485720.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 247914.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318120.8829 EKtot = 77954.1613 EPtot = -396075.0442 BOND = 1377.4687 ANGLE = 3627.1244 DIHED = 5323.7096 1-4 NB = 1795.5637 1-4 EEL = 24329.5784 VDWAALS = 52278.6149 EELEC = -484807.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 247915.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318120.9322 EKtot = 78040.3347 EPtot = -396161.2669 BOND = 1367.4942 ANGLE = 3647.8040 DIHED = 5387.3279 1-4 NB = 1786.3922 1-4 EEL = 24324.9286 VDWAALS = 52854.2238 EELEC = -485529.4376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 247916.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318120.3170 EKtot = 77692.3096 EPtot = -395812.6266 BOND = 1392.8044 ANGLE = 3669.5410 DIHED = 5359.7603 1-4 NB = 1777.5370 1-4 EEL = 24364.2182 VDWAALS = 53000.9231 EELEC = -485377.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 247917.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318119.9012 EKtot = 78042.4819 EPtot = -396162.3830 BOND = 1373.6153 ANGLE = 3713.4908 DIHED = 5381.6221 1-4 NB = 1809.3361 1-4 EEL = 24289.6994 VDWAALS = 52313.4510 EELEC = -485043.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 247918.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318118.8013 EKtot = 77976.7141 EPtot = -396095.5154 BOND = 1371.5636 ANGLE = 3735.4936 DIHED = 5360.2955 1-4 NB = 1780.3382 1-4 EEL = 24367.9867 VDWAALS = 52650.2281 EELEC = -485361.4210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 247919.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318120.3783 EKtot = 78050.3869 EPtot = -396170.7652 BOND = 1372.5717 ANGLE = 3669.3159 DIHED = 5383.4860 1-4 NB = 1787.0961 1-4 EEL = 24386.8436 VDWAALS = 52918.7101 EELEC = -485688.7887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 247920.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318118.9213 EKtot = 77975.1275 EPtot = -396094.0488 BOND = 1404.4544 ANGLE = 3695.9813 DIHED = 5379.2930 1-4 NB = 1787.5076 1-4 EEL = 24344.2077 VDWAALS = 52299.5257 EELEC = -485005.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 247921.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318119.7840 EKtot = 77749.0811 EPtot = -395868.8651 BOND = 1399.1545 ANGLE = 3652.8022 DIHED = 5395.8026 1-4 NB = 1771.5894 1-4 EEL = 24276.6385 VDWAALS = 51956.4300 EELEC = -484321.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 247922.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318120.8321 EKtot = 78263.5304 EPtot = -396384.3625 BOND = 1442.3723 ANGLE = 3575.3361 DIHED = 5313.8968 1-4 NB = 1795.4633 1-4 EEL = 24455.9705 VDWAALS = 52486.2013 EELEC = -485453.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 247923.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318118.7887 EKtot = 78116.5010 EPtot = -396235.2897 BOND = 1443.6434 ANGLE = 3673.7105 DIHED = 5404.2455 1-4 NB = 1781.1179 1-4 EEL = 24392.9319 VDWAALS = 51908.4433 EELEC = -484839.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 247924.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318120.5038 EKtot = 78368.1974 EPtot = -396488.7012 BOND = 1387.6219 ANGLE = 3645.5895 DIHED = 5393.2585 1-4 NB = 1804.8507 1-4 EEL = 24323.0771 VDWAALS = 52014.7456 EELEC = -485057.8444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 247925.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318122.0430 EKtot = 78245.9790 EPtot = -396368.0220 BOND = 1354.4058 ANGLE = 3613.9105 DIHED = 5393.6244 1-4 NB = 1747.2667 1-4 EEL = 24383.1261 VDWAALS = 52021.4980 EELEC = -484881.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 247926.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318119.4810 EKtot = 77946.5381 EPtot = -396066.0191 BOND = 1390.8000 ANGLE = 3745.6954 DIHED = 5391.0332 1-4 NB = 1771.1228 1-4 EEL = 24350.0358 VDWAALS = 52498.1060 EELEC = -485212.8123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 247927.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318119.6295 EKtot = 78313.5307 EPtot = -396433.1602 BOND = 1332.8654 ANGLE = 3770.0296 DIHED = 5361.9691 1-4 NB = 1789.5806 1-4 EEL = 24293.5616 VDWAALS = 52663.6514 EELEC = -485644.8178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 247928.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318118.8101 EKtot = 78125.2670 EPtot = -396244.0771 BOND = 1365.0255 ANGLE = 3677.5011 DIHED = 5387.7718 1-4 NB = 1769.0252 1-4 EEL = 24442.8264 VDWAALS = 52390.5957 EELEC = -485276.8228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 247929.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318119.3048 EKtot = 77971.5885 EPtot = -396090.8933 BOND = 1380.6621 ANGLE = 3627.2783 DIHED = 5379.5848 1-4 NB = 1801.5301 1-4 EEL = 24316.6175 VDWAALS = 52680.2293 EELEC = -485276.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 247930.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318118.9721 EKtot = 77992.6357 EPtot = -396111.6077 BOND = 1400.0783 ANGLE = 3683.1208 DIHED = 5376.6929 1-4 NB = 1740.7524 1-4 EEL = 24365.6814 VDWAALS = 52722.2940 EELEC = -485400.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 247931.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318119.9920 EKtot = 78196.5478 EPtot = -396316.5398 BOND = 1420.9506 ANGLE = 3662.4236 DIHED = 5342.0601 1-4 NB = 1735.8679 1-4 EEL = 24344.1682 VDWAALS = 52588.9323 EELEC = -485410.9425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 247932.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318119.6188 EKtot = 78039.1452 EPtot = -396158.7639 BOND = 1379.6961 ANGLE = 3628.8444 DIHED = 5387.5482 1-4 NB = 1777.4436 1-4 EEL = 24385.3311 VDWAALS = 52529.4276 EELEC = -485247.0549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6770E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 247933.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318119.9884 EKtot = 78304.9043 EPtot = -396424.8927 BOND = 1376.8537 ANGLE = 3607.3895 DIHED = 5333.1166 1-4 NB = 1808.8780 1-4 EEL = 24404.5513 VDWAALS = 52679.0633 EELEC = -485634.7451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 247934.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318118.6851 EKtot = 77980.6061 EPtot = -396099.2912 BOND = 1423.5427 ANGLE = 3619.9946 DIHED = 5390.7842 1-4 NB = 1792.4690 1-4 EEL = 24409.5956 VDWAALS = 52099.2293 EELEC = -484834.9066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 247935.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318118.6926 EKtot = 78122.2296 EPtot = -396240.9222 BOND = 1396.3465 ANGLE = 3643.4786 DIHED = 5324.0920 1-4 NB = 1808.3648 1-4 EEL = 24360.5203 VDWAALS = 52113.6068 EELEC = -484887.3313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 247936.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318119.7855 EKtot = 78107.8340 EPtot = -396227.6195 BOND = 1388.2747 ANGLE = 3690.7824 DIHED = 5432.6473 1-4 NB = 1759.1083 1-4 EEL = 24324.3811 VDWAALS = 52138.8664 EELEC = -484961.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 247937.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318121.5532 EKtot = 77967.4306 EPtot = -396088.9838 BOND = 1345.8000 ANGLE = 3709.5705 DIHED = 5414.4741 1-4 NB = 1767.1957 1-4 EEL = 24282.9338 VDWAALS = 52705.4198 EELEC = -485314.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 247938.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318120.7489 EKtot = 77941.8145 EPtot = -396062.5634 BOND = 1405.2933 ANGLE = 3691.3096 DIHED = 5365.6634 1-4 NB = 1750.6295 1-4 EEL = 24315.6672 VDWAALS = 52571.9072 EELEC = -485163.0335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 247939.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318119.5712 EKtot = 78052.8163 EPtot = -396172.3874 BOND = 1439.4760 ANGLE = 3681.1412 DIHED = 5387.1771 1-4 NB = 1779.9358 1-4 EEL = 24341.9669 VDWAALS = 52462.8864 EELEC = -485264.9708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 247940.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318120.6594 EKtot = 78116.1714 EPtot = -396236.8308 BOND = 1349.3827 ANGLE = 3666.5235 DIHED = 5382.9721 1-4 NB = 1768.1461 1-4 EEL = 24351.1673 VDWAALS = 52217.9050 EELEC = -484972.9275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 247941.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318121.8241 EKtot = 78378.2340 EPtot = -396500.0581 BOND = 1322.9381 ANGLE = 3648.0150 DIHED = 5362.6643 1-4 NB = 1786.2642 1-4 EEL = 24384.2216 VDWAALS = 52146.2761 EELEC = -485150.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 247942.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318117.8632 EKtot = 77964.8158 EPtot = -396082.6790 BOND = 1351.5216 ANGLE = 3712.2917 DIHED = 5345.9405 1-4 NB = 1811.1328 1-4 EEL = 24331.8995 VDWAALS = 52076.7783 EELEC = -484712.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 247943.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318119.5514 EKtot = 78304.4198 EPtot = -396423.9712 BOND = 1377.9059 ANGLE = 3659.0832 DIHED = 5336.1471 1-4 NB = 1777.8234 1-4 EEL = 24327.5853 VDWAALS = 51923.3053 EELEC = -484825.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7019E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 247944.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318120.3999 EKtot = 78140.0355 EPtot = -396260.4354 BOND = 1396.5816 ANGLE = 3691.2552 DIHED = 5377.2429 1-4 NB = 1796.2301 1-4 EEL = 24345.9600 VDWAALS = 52449.0471 EELEC = -485316.7524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 247945.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318119.2575 EKtot = 77836.8804 EPtot = -395956.1379 BOND = 1355.1918 ANGLE = 3649.3455 DIHED = 5357.4310 1-4 NB = 1789.6908 1-4 EEL = 24330.5281 VDWAALS = 52234.9859 EELEC = -484673.3110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 247946.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318119.5841 EKtot = 78325.1100 EPtot = -396444.6941 BOND = 1382.2549 ANGLE = 3683.3463 DIHED = 5380.8142 1-4 NB = 1820.2472 1-4 EEL = 24374.4224 VDWAALS = 52572.1814 EELEC = -485657.9605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 247947.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318120.8823 EKtot = 78116.5484 EPtot = -396237.4307 BOND = 1364.9471 ANGLE = 3625.4325 DIHED = 5360.1287 1-4 NB = 1836.2627 1-4 EEL = 24365.2019 VDWAALS = 52186.5031 EELEC = -484975.9067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 247948.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318120.3346 EKtot = 78118.8715 EPtot = -396239.2061 BOND = 1439.8184 ANGLE = 3658.2145 DIHED = 5362.8936 1-4 NB = 1774.2042 1-4 EEL = 24357.1364 VDWAALS = 52138.6402 EELEC = -484970.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 247949.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318120.1438 EKtot = 78295.9021 EPtot = -396416.0459 BOND = 1381.1524 ANGLE = 3678.0156 DIHED = 5384.8983 1-4 NB = 1789.2595 1-4 EEL = 24332.8349 VDWAALS = 52417.8606 EELEC = -485400.0672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 247950.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318121.4316 EKtot = 78493.0770 EPtot = -396614.5086 BOND = 1436.4078 ANGLE = 3703.1311 DIHED = 5396.6125 1-4 NB = 1769.8383 1-4 EEL = 24354.0611 VDWAALS = 52346.6460 EELEC = -485621.2054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 247951.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318118.7151 EKtot = 77953.9923 EPtot = -396072.7075 BOND = 1376.5543 ANGLE = 3681.5282 DIHED = 5353.9134 1-4 NB = 1739.2121 1-4 EEL = 24314.2688 VDWAALS = 52324.1325 EELEC = -484862.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 247952.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318121.5832 EKtot = 78192.3234 EPtot = -396313.9066 BOND = 1363.9110 ANGLE = 3660.9410 DIHED = 5384.7385 1-4 NB = 1793.9835 1-4 EEL = 24341.2673 VDWAALS = 52397.5755 EELEC = -485256.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 247953.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318121.9402 EKtot = 78485.6332 EPtot = -396607.5733 BOND = 1387.8796 ANGLE = 3569.8914 DIHED = 5379.6276 1-4 NB = 1753.1425 1-4 EEL = 24315.2546 VDWAALS = 52525.2803 EELEC = -485538.6493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 247954.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318120.7003 EKtot = 78037.2096 EPtot = -396157.9099 BOND = 1394.1824 ANGLE = 3645.4167 DIHED = 5393.5472 1-4 NB = 1761.9898 1-4 EEL = 24293.1863 VDWAALS = 52296.6923 EELEC = -484942.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 247955.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318120.3392 EKtot = 78234.8005 EPtot = -396355.1398 BOND = 1424.9230 ANGLE = 3689.3019 DIHED = 5342.6960 1-4 NB = 1784.3401 1-4 EEL = 24380.8482 VDWAALS = 52289.2333 EELEC = -485266.4823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 247956.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318121.9173 EKtot = 77880.8817 EPtot = -396002.7989 BOND = 1364.5550 ANGLE = 3706.6693 DIHED = 5378.2042 1-4 NB = 1815.5666 1-4 EEL = 24376.8826 VDWAALS = 52632.0603 EELEC = -485276.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 247957.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318120.9176 EKtot = 78135.8417 EPtot = -396256.7593 BOND = 1358.6528 ANGLE = 3706.0359 DIHED = 5401.6593 1-4 NB = 1785.3242 1-4 EEL = 24395.6362 VDWAALS = 52587.2676 EELEC = -485491.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 247958.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318119.7419 EKtot = 78104.7805 EPtot = -396224.5224 BOND = 1415.8098 ANGLE = 3687.8670 DIHED = 5340.2148 1-4 NB = 1813.2901 1-4 EEL = 24428.9921 VDWAALS = 52436.1529 EELEC = -485346.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 247959.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318119.8060 EKtot = 78086.3893 EPtot = -396206.1953 BOND = 1373.2156 ANGLE = 3748.5231 DIHED = 5395.9993 1-4 NB = 1785.8126 1-4 EEL = 24338.4707 VDWAALS = 52577.7897 EELEC = -485426.0065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 247960.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318121.5085 EKtot = 78279.0253 EPtot = -396400.5338 BOND = 1399.8032 ANGLE = 3769.0326 DIHED = 5413.0194 1-4 NB = 1795.4384 1-4 EEL = 24371.6200 VDWAALS = 53167.3381 EELEC = -486316.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 247961.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318122.4955 EKtot = 78318.9691 EPtot = -396441.4646 BOND = 1370.4409 ANGLE = 3756.2001 DIHED = 5390.6642 1-4 NB = 1809.3280 1-4 EEL = 24329.1166 VDWAALS = 52493.2988 EELEC = -485590.5133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 247962.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318120.1548 EKtot = 77975.7367 EPtot = -396095.8915 BOND = 1387.6241 ANGLE = 3698.7894 DIHED = 5367.4380 1-4 NB = 1816.0237 1-4 EEL = 24371.0513 VDWAALS = 52579.0069 EELEC = -485315.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 247963.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318119.4335 EKtot = 77935.0919 EPtot = -396054.5254 BOND = 1392.6056 ANGLE = 3658.4587 DIHED = 5381.2786 1-4 NB = 1789.3855 1-4 EEL = 24425.9692 VDWAALS = 51510.6851 EELEC = -484212.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 247964.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318119.5811 EKtot = 77836.0603 EPtot = -395955.6414 BOND = 1370.3108 ANGLE = 3706.5587 DIHED = 5375.3015 1-4 NB = 1810.0174 1-4 EEL = 24383.6794 VDWAALS = 52398.3248 EELEC = -484999.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9808E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 247965.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318121.7347 EKtot = 77998.9066 EPtot = -396120.6414 BOND = 1392.5217 ANGLE = 3721.4805 DIHED = 5397.4119 1-4 NB = 1791.9232 1-4 EEL = 24372.0137 VDWAALS = 52812.5987 EELEC = -485608.5909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 247966.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318120.8506 EKtot = 78374.3470 EPtot = -396495.1976 BOND = 1380.0109 ANGLE = 3763.6797 DIHED = 5420.2983 1-4 NB = 1740.5550 1-4 EEL = 24271.0228 VDWAALS = 52697.2437 EELEC = -485768.0081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 247967.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318120.2396 EKtot = 78134.9917 EPtot = -396255.2313 BOND = 1377.3778 ANGLE = 3715.8626 DIHED = 5370.8170 1-4 NB = 1832.6343 1-4 EEL = 24374.5192 VDWAALS = 52218.5990 EELEC = -485145.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 247968.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318119.2036 EKtot = 78008.8179 EPtot = -396128.0215 BOND = 1402.2242 ANGLE = 3756.1951 DIHED = 5389.1476 1-4 NB = 1752.0334 1-4 EEL = 24298.6653 VDWAALS = 51841.4784 EELEC = -484567.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7635E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 247969.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318121.7235 EKtot = 78334.9990 EPtot = -396456.7225 BOND = 1373.6630 ANGLE = 3704.4736 DIHED = 5397.4345 1-4 NB = 1758.1890 1-4 EEL = 24384.9011 VDWAALS = 52366.2707 EELEC = -485441.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 247970.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318122.2518 EKtot = 78215.9738 EPtot = -396338.2256 BOND = 1370.2708 ANGLE = 3712.3536 DIHED = 5397.0397 1-4 NB = 1780.7583 1-4 EEL = 24327.3486 VDWAALS = 52527.8203 EELEC = -485453.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 247971.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318118.9365 EKtot = 78062.2000 EPtot = -396181.1366 BOND = 1450.4192 ANGLE = 3730.3540 DIHED = 5387.2651 1-4 NB = 1783.5140 1-4 EEL = 24432.3663 VDWAALS = 52696.7530 EELEC = -485661.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 247972.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318119.7382 EKtot = 78233.1410 EPtot = -396352.8792 BOND = 1405.2228 ANGLE = 3676.8829 DIHED = 5407.7841 1-4 NB = 1774.6173 1-4 EEL = 24472.5971 VDWAALS = 52373.9403 EELEC = -485463.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 247973.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318120.0582 EKtot = 78146.5284 EPtot = -396266.5866 BOND = 1439.8830 ANGLE = 3657.9584 DIHED = 5350.6375 1-4 NB = 1775.8567 1-4 EEL = 24380.7675 VDWAALS = 52576.6652 EELEC = -485448.3549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2763E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 247974.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318121.2345 EKtot = 78189.6979 EPtot = -396310.9324 BOND = 1380.0594 ANGLE = 3705.9961 DIHED = 5380.5523 1-4 NB = 1789.7031 1-4 EEL = 24289.4808 VDWAALS = 52231.0020 EELEC = -485087.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 247975.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318120.1650 EKtot = 78236.9572 EPtot = -396357.1222 BOND = 1402.5347 ANGLE = 3703.6689 DIHED = 5351.0063 1-4 NB = 1795.8323 1-4 EEL = 24369.9135 VDWAALS = 52722.8804 EELEC = -485702.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6165E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 247976.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318119.3416 EKtot = 77906.8677 EPtot = -396026.2093 BOND = 1386.0194 ANGLE = 3739.2967 DIHED = 5367.5508 1-4 NB = 1796.7441 1-4 EEL = 24382.0223 VDWAALS = 52254.3936 EELEC = -484952.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8683E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 247977.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318120.2382 EKtot = 78054.7091 EPtot = -396174.9473 BOND = 1327.7520 ANGLE = 3754.1612 DIHED = 5387.2054 1-4 NB = 1810.2629 1-4 EEL = 24374.9169 VDWAALS = 51996.1432 EELEC = -484825.3890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 247978.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318119.6812 EKtot = 78030.2019 EPtot = -396149.8831 BOND = 1399.7021 ANGLE = 3673.6023 DIHED = 5406.4297 1-4 NB = 1794.3289 1-4 EEL = 24372.2621 VDWAALS = 52910.2379 EELEC = -485706.4460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 247979.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318121.0410 EKtot = 78254.2313 EPtot = -396375.2723 BOND = 1374.7825 ANGLE = 3681.8299 DIHED = 5415.5967 1-4 NB = 1798.7679 1-4 EEL = 24283.6299 VDWAALS = 52951.7245 EELEC = -485881.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7136E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 247980.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318119.3065 EKtot = 78103.0032 EPtot = -396222.3096 BOND = 1379.9019 ANGLE = 3754.2353 DIHED = 5405.8563 1-4 NB = 1769.4475 1-4 EEL = 24327.8294 VDWAALS = 52183.3429 EELEC = -485042.9229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 247981.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318119.3847 EKtot = 78189.2264 EPtot = -396308.6112 BOND = 1422.1446 ANGLE = 3714.1575 DIHED = 5381.7963 1-4 NB = 1777.5127 1-4 EEL = 24340.2897 VDWAALS = 52311.3571 EELEC = -485255.8690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 247982.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318120.4863 EKtot = 78116.7542 EPtot = -396237.2405 BOND = 1412.8744 ANGLE = 3644.3707 DIHED = 5346.9573 1-4 NB = 1817.6688 1-4 EEL = 24448.8371 VDWAALS = 52187.8240 EELEC = -485095.7729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 247983.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -318120.3141 EKtot = 78404.3188 EPtot = -396524.6329 BOND = 1373.2357 ANGLE = 3709.1410 DIHED = 5408.1780 1-4 NB = 1783.2212 1-4 EEL = 24348.7409 VDWAALS = 52552.9664 EELEC = -485700.1160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 247984.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318120.2942 EKtot = 78486.4646 EPtot = -396606.7588 BOND = 1405.5514 ANGLE = 3695.9479 DIHED = 5399.0292 1-4 NB = 1757.5147 1-4 EEL = 24328.2932 VDWAALS = 52770.3713 EELEC = -485963.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 247985.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318120.1863 EKtot = 78011.9373 EPtot = -396132.1236 BOND = 1421.7790 ANGLE = 3704.3233 DIHED = 5403.1998 1-4 NB = 1747.2249 1-4 EEL = 24310.8987 VDWAALS = 52381.4129 EELEC = -485100.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 247986.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318119.6845 EKtot = 78019.0221 EPtot = -396138.7066 BOND = 1374.3137 ANGLE = 3716.7158 DIHED = 5367.5059 1-4 NB = 1812.2757 1-4 EEL = 24338.6352 VDWAALS = 52603.9719 EELEC = -485352.1249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 247987.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318120.5537 EKtot = 77907.4653 EPtot = -396028.0191 BOND = 1363.2867 ANGLE = 3709.6708 DIHED = 5425.7148 1-4 NB = 1769.4496 1-4 EEL = 24396.8696 VDWAALS = 52008.4882 EELEC = -484701.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 247988.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318121.2262 EKtot = 78362.6153 EPtot = -396483.8416 BOND = 1344.3122 ANGLE = 3711.6733 DIHED = 5392.4244 1-4 NB = 1816.2240 1-4 EEL = 24404.4883 VDWAALS = 52502.8421 EELEC = -485655.8058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 247989.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318118.9280 EKtot = 78006.4943 EPtot = -396125.4223 BOND = 1336.7962 ANGLE = 3683.3153 DIHED = 5419.0859 1-4 NB = 1781.8475 1-4 EEL = 24344.9528 VDWAALS = 52416.8859 EELEC = -485108.3060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 247990.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318119.7982 EKtot = 77987.3563 EPtot = -396107.1545 BOND = 1375.6835 ANGLE = 3688.5116 DIHED = 5368.2124 1-4 NB = 1766.7337 1-4 EEL = 24428.2912 VDWAALS = 51965.8163 EELEC = -484700.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 247991.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318120.3446 EKtot = 78195.8577 EPtot = -396316.2023 BOND = 1413.9729 ANGLE = 3561.7934 DIHED = 5386.1676 1-4 NB = 1813.3254 1-4 EEL = 24397.7913 VDWAALS = 52460.5518 EELEC = -485349.8046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 247992.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318118.3470 EKtot = 77963.2579 EPtot = -396081.6050 BOND = 1439.4605 ANGLE = 3695.4656 DIHED = 5373.4413 1-4 NB = 1766.6991 1-4 EEL = 24400.4473 VDWAALS = 52044.8403 EELEC = -484801.9591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 247993.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318120.6452 EKtot = 78170.6076 EPtot = -396291.2527 BOND = 1406.0291 ANGLE = 3678.5070 DIHED = 5374.8409 1-4 NB = 1776.7088 1-4 EEL = 24347.3957 VDWAALS = 52511.5996 EELEC = -485386.3339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 247994.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318119.8617 EKtot = 78276.7362 EPtot = -396396.5979 BOND = 1418.7418 ANGLE = 3655.1259 DIHED = 5377.2645 1-4 NB = 1775.3779 1-4 EEL = 24264.2559 VDWAALS = 52261.0786 EELEC = -485148.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 247995.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318118.9343 EKtot = 78066.1369 EPtot = -396185.0712 BOND = 1336.0377 ANGLE = 3745.4503 DIHED = 5383.2879 1-4 NB = 1779.3883 1-4 EEL = 24304.1331 VDWAALS = 52169.6217 EELEC = -484902.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 247996.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318120.7063 EKtot = 78232.4511 EPtot = -396353.1574 BOND = 1420.9577 ANGLE = 3641.1174 DIHED = 5388.4082 1-4 NB = 1776.2471 1-4 EEL = 24296.2457 VDWAALS = 52306.6916 EELEC = -485182.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 247997.000 TEMP(K) = 299.90 PRESS = 0.0 Etot = -318118.9005 EKtot = 77672.4942 EPtot = -395791.3946 BOND = 1404.0758 ANGLE = 3696.6786 DIHED = 5417.7405 1-4 NB = 1795.9550 1-4 EEL = 24350.1583 VDWAALS = 51907.9148 EELEC = -484363.9176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 247998.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318118.9404 EKtot = 77951.8640 EPtot = -396070.8045 BOND = 1404.5445 ANGLE = 3762.1647 DIHED = 5366.7671 1-4 NB = 1787.3168 1-4 EEL = 24351.0884 VDWAALS = 52565.5750 EELEC = -485308.2609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 247999.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318121.8015 EKtot = 78072.0173 EPtot = -396193.8188 BOND = 1390.2803 ANGLE = 3691.8832 DIHED = 5362.1521 1-4 NB = 1787.4792 1-4 EEL = 24390.5815 VDWAALS = 52557.5108 EELEC = -485373.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 248000.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318120.2934 EKtot = 78039.5117 EPtot = -396159.8051 BOND = 1416.4619 ANGLE = 3694.5782 DIHED = 5335.6531 1-4 NB = 1719.6016 1-4 EEL = 24315.1345 VDWAALS = 51641.7711 EELEC = -484283.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 248001.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318120.1176 EKtot = 77973.5666 EPtot = -396093.6842 BOND = 1397.2447 ANGLE = 3672.7246 DIHED = 5401.0296 1-4 NB = 1773.1994 1-4 EEL = 24318.3649 VDWAALS = 52454.0770 EELEC = -485110.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 248002.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318118.7678 EKtot = 78392.9297 EPtot = -396511.6975 BOND = 1330.8792 ANGLE = 3643.5780 DIHED = 5363.4266 1-4 NB = 1772.8256 1-4 EEL = 24353.2510 VDWAALS = 52281.7415 EELEC = -485257.3994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 248003.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318120.2011 EKtot = 78379.9810 EPtot = -396500.1821 BOND = 1393.5833 ANGLE = 3625.6581 DIHED = 5367.4804 1-4 NB = 1758.8464 1-4 EEL = 24329.1344 VDWAALS = 52717.2428 EELEC = -485692.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 248004.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318119.4047 EKtot = 78189.6420 EPtot = -396309.0467 BOND = 1407.1011 ANGLE = 3665.2005 DIHED = 5374.6142 1-4 NB = 1794.8627 1-4 EEL = 24352.4132 VDWAALS = 52172.1106 EELEC = -485075.3491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 248005.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318119.2194 EKtot = 77978.5984 EPtot = -396097.8178 BOND = 1428.4194 ANGLE = 3714.8374 DIHED = 5393.3402 1-4 NB = 1775.6368 1-4 EEL = 24343.5140 VDWAALS = 52349.4491 EELEC = -485103.0146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 248006.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318120.5309 EKtot = 78180.2002 EPtot = -396300.7312 BOND = 1372.5385 ANGLE = 3654.7554 DIHED = 5405.3180 1-4 NB = 1775.3701 1-4 EEL = 24339.5508 VDWAALS = 52408.5035 EELEC = -485256.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 248007.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318118.8001 EKtot = 77785.1968 EPtot = -395903.9970 BOND = 1420.2890 ANGLE = 3699.8434 DIHED = 5387.6951 1-4 NB = 1776.0342 1-4 EEL = 24414.4888 VDWAALS = 51979.3170 EELEC = -484581.6644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 248008.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318118.9052 EKtot = 78311.1213 EPtot = -396430.0266 BOND = 1388.4804 ANGLE = 3761.8861 DIHED = 5383.0881 1-4 NB = 1773.0093 1-4 EEL = 24326.6447 VDWAALS = 52256.4856 EELEC = -485319.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 248009.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318118.9801 EKtot = 77990.8313 EPtot = -396109.8114 BOND = 1414.2710 ANGLE = 3741.6511 DIHED = 5320.7388 1-4 NB = 1784.4529 1-4 EEL = 24329.9899 VDWAALS = 52508.3299 EELEC = -485209.2450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 248010.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318119.3552 EKtot = 77768.2149 EPtot = -395887.5701 BOND = 1379.1371 ANGLE = 3697.9142 DIHED = 5358.2390 1-4 NB = 1785.4017 1-4 EEL = 24388.4474 VDWAALS = 52404.7156 EELEC = -484901.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 248011.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318120.1019 EKtot = 78294.8426 EPtot = -396414.9444 BOND = 1421.8540 ANGLE = 3705.3613 DIHED = 5393.1282 1-4 NB = 1790.6588 1-4 EEL = 24291.4275 VDWAALS = 52415.6041 EELEC = -485432.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 248012.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318119.6920 EKtot = 78300.7378 EPtot = -396420.4298 BOND = 1465.1200 ANGLE = 3680.4622 DIHED = 5342.2273 1-4 NB = 1793.7895 1-4 EEL = 24321.9795 VDWAALS = 52520.5005 EELEC = -485544.5088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 248013.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318119.7967 EKtot = 77762.9691 EPtot = -395882.7658 BOND = 1413.0171 ANGLE = 3650.3625 DIHED = 5391.5665 1-4 NB = 1747.3799 1-4 EEL = 24339.3548 VDWAALS = 52401.3745 EELEC = -484825.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 248014.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318120.6762 EKtot = 78175.6068 EPtot = -396296.2830 BOND = 1444.5831 ANGLE = 3597.4226 DIHED = 5369.2795 1-4 NB = 1765.9373 1-4 EEL = 24379.4289 VDWAALS = 52592.1655 EELEC = -485445.0999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 248015.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318120.7671 EKtot = 78010.4286 EPtot = -396131.1957 BOND = 1360.5627 ANGLE = 3662.4023 DIHED = 5385.7077 1-4 NB = 1792.7355 1-4 EEL = 24256.0276 VDWAALS = 52575.5075 EELEC = -485164.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 248016.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318120.5354 EKtot = 78101.9656 EPtot = -396222.5010 BOND = 1330.8985 ANGLE = 3688.6388 DIHED = 5416.3069 1-4 NB = 1761.9009 1-4 EEL = 24354.8998 VDWAALS = 52556.2778 EELEC = -485331.4237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 248017.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318118.9360 EKtot = 77857.3749 EPtot = -395976.3108 BOND = 1422.1287 ANGLE = 3587.0105 DIHED = 5374.6492 1-4 NB = 1741.3256 1-4 EEL = 24360.2292 VDWAALS = 52599.5069 EELEC = -485061.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 248018.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318120.1359 EKtot = 77914.2123 EPtot = -396034.3482 BOND = 1412.7973 ANGLE = 3687.8746 DIHED = 5378.4308 1-4 NB = 1756.3150 1-4 EEL = 24317.6534 VDWAALS = 51933.3447 EELEC = -484520.7639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 248019.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318119.3590 EKtot = 78063.8899 EPtot = -396183.2488 BOND = 1372.2164 ANGLE = 3767.6533 DIHED = 5365.7370 1-4 NB = 1774.3406 1-4 EEL = 24412.3573 VDWAALS = 52602.5306 EELEC = -485478.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 248020.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318118.8066 EKtot = 78035.7674 EPtot = -396154.5740 BOND = 1397.7756 ANGLE = 3750.4029 DIHED = 5388.4192 1-4 NB = 1740.1678 1-4 EEL = 24323.8989 VDWAALS = 52520.4966 EELEC = -485275.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 248021.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318121.8790 EKtot = 78432.6562 EPtot = -396554.5351 BOND = 1429.1521 ANGLE = 3654.3034 DIHED = 5343.3723 1-4 NB = 1801.7588 1-4 EEL = 24394.6797 VDWAALS = 52341.2455 EELEC = -485519.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 248022.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318120.2174 EKtot = 77818.7715 EPtot = -395938.9889 BOND = 1376.9555 ANGLE = 3704.6361 DIHED = 5362.4542 1-4 NB = 1810.3328 1-4 EEL = 24343.6397 VDWAALS = 52303.9684 EELEC = -484840.9756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 248023.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318120.2147 EKtot = 78241.0849 EPtot = -396361.2995 BOND = 1352.9068 ANGLE = 3640.9624 DIHED = 5379.9315 1-4 NB = 1813.8308 1-4 EEL = 24358.5635 VDWAALS = 52399.2618 EELEC = -485306.7564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 248024.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318118.9114 EKtot = 77927.6066 EPtot = -396046.5180 BOND = 1443.8990 ANGLE = 3695.8024 DIHED = 5329.9227 1-4 NB = 1772.4593 1-4 EEL = 24309.4238 VDWAALS = 52305.9571 EELEC = -484903.9824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 248025.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318119.3838 EKtot = 77930.7828 EPtot = -396050.1667 BOND = 1327.2907 ANGLE = 3772.3063 DIHED = 5398.7947 1-4 NB = 1797.4458 1-4 EEL = 24343.2591 VDWAALS = 52216.2186 EELEC = -484905.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 248026.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318120.1203 EKtot = 78126.7370 EPtot = -396246.8574 BOND = 1342.6379 ANGLE = 3675.7502 DIHED = 5403.3643 1-4 NB = 1813.8187 1-4 EEL = 24355.9659 VDWAALS = 52069.4939 EELEC = -484907.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 248027.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318120.7488 EKtot = 78055.6823 EPtot = -396176.4311 BOND = 1349.7572 ANGLE = 3616.9060 DIHED = 5380.6956 1-4 NB = 1807.4068 1-4 EEL = 24393.3322 VDWAALS = 52709.0451 EELEC = -485433.5739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 248028.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318120.2669 EKtot = 78040.0100 EPtot = -396160.2769 BOND = 1362.6866 ANGLE = 3723.4211 DIHED = 5347.6214 1-4 NB = 1811.0769 1-4 EEL = 24335.9499 VDWAALS = 51985.3425 EELEC = -484726.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 248029.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318119.2328 EKtot = 77938.7814 EPtot = -396058.0142 BOND = 1358.7181 ANGLE = 3699.7530 DIHED = 5335.9025 1-4 NB = 1782.2608 1-4 EEL = 24357.9028 VDWAALS = 52759.1106 EELEC = -485351.6621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 248030.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318121.6824 EKtot = 78254.3626 EPtot = -396376.0450 BOND = 1404.9797 ANGLE = 3634.7311 DIHED = 5383.7401 1-4 NB = 1790.7599 1-4 EEL = 24338.1435 VDWAALS = 52441.9186 EELEC = -485370.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 248031.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318119.8752 EKtot = 78145.7731 EPtot = -396265.6483 BOND = 1398.0333 ANGLE = 3731.5207 DIHED = 5362.6717 1-4 NB = 1744.6610 1-4 EEL = 24265.3035 VDWAALS = 52479.1622 EELEC = -485247.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 248032.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318119.8190 EKtot = 77835.4229 EPtot = -395955.2419 BOND = 1369.4772 ANGLE = 3707.5289 DIHED = 5378.7335 1-4 NB = 1785.8393 1-4 EEL = 24391.9111 VDWAALS = 52636.9522 EELEC = -485225.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 248033.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318120.4084 EKtot = 77950.9736 EPtot = -396071.3820 BOND = 1384.5512 ANGLE = 3702.6814 DIHED = 5387.2931 1-4 NB = 1768.0994 1-4 EEL = 24349.1508 VDWAALS = 52413.5176 EELEC = -485076.6755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 248034.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318119.2446 EKtot = 78160.6046 EPtot = -396279.8492 BOND = 1364.5282 ANGLE = 3703.1452 DIHED = 5398.4421 1-4 NB = 1777.3587 1-4 EEL = 24316.4998 VDWAALS = 52994.6659 EELEC = -485834.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 248035.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318119.6896 EKtot = 78153.1905 EPtot = -396272.8801 BOND = 1411.3047 ANGLE = 3727.6791 DIHED = 5347.0721 1-4 NB = 1745.5334 1-4 EEL = 24331.1852 VDWAALS = 52170.2389 EELEC = -485005.8935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 248036.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318118.8912 EKtot = 78165.5537 EPtot = -396284.4449 BOND = 1381.8906 ANGLE = 3639.9597 DIHED = 5377.5453 1-4 NB = 1791.2351 1-4 EEL = 24335.6470 VDWAALS = 52076.3637 EELEC = -484887.0862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 248037.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318119.8458 EKtot = 78026.3778 EPtot = -396146.2236 BOND = 1405.5775 ANGLE = 3572.5123 DIHED = 5384.8242 1-4 NB = 1802.7948 1-4 EEL = 24304.4427 VDWAALS = 52807.4230 EELEC = -485423.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 248038.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318121.7210 EKtot = 78075.5575 EPtot = -396197.2785 BOND = 1384.4499 ANGLE = 3643.1016 DIHED = 5370.5117 1-4 NB = 1788.4329 1-4 EEL = 24352.8775 VDWAALS = 52211.2828 EELEC = -484947.9350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 248039.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318121.3071 EKtot = 78057.9519 EPtot = -396179.2590 BOND = 1369.2268 ANGLE = 3594.7135 DIHED = 5389.0787 1-4 NB = 1788.1936 1-4 EEL = 24382.1945 VDWAALS = 52691.3164 EELEC = -485393.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7680E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 248040.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318120.8799 EKtot = 78225.6275 EPtot = -396346.5074 BOND = 1352.2907 ANGLE = 3632.2197 DIHED = 5406.1457 1-4 NB = 1796.4721 1-4 EEL = 24357.2069 VDWAALS = 52585.2713 EELEC = -485476.1138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 248041.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318119.3241 EKtot = 77972.9877 EPtot = -396092.3117 BOND = 1384.1971 ANGLE = 3680.9852 DIHED = 5397.7433 1-4 NB = 1797.1082 1-4 EEL = 24362.4624 VDWAALS = 52672.7378 EELEC = -485387.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 248042.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318121.1664 EKtot = 78003.6825 EPtot = -396124.8489 BOND = 1427.7794 ANGLE = 3691.5967 DIHED = 5422.7981 1-4 NB = 1765.4308 1-4 EEL = 24377.8320 VDWAALS = 52470.9363 EELEC = -485281.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 248043.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318119.9766 EKtot = 78043.1339 EPtot = -396163.1105 BOND = 1347.6282 ANGLE = 3664.7534 DIHED = 5364.0002 1-4 NB = 1776.4920 1-4 EEL = 24341.8186 VDWAALS = 52225.2443 EELEC = -484883.0472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 248044.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318119.7832 EKtot = 78331.9892 EPtot = -396451.7724 BOND = 1350.6696 ANGLE = 3754.8134 DIHED = 5348.5626 1-4 NB = 1806.7421 1-4 EEL = 24364.4714 VDWAALS = 52834.7315 EELEC = -485911.7630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 248045.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318119.4909 EKtot = 78003.7180 EPtot = -396123.2089 BOND = 1432.9148 ANGLE = 3709.5744 DIHED = 5340.5967 1-4 NB = 1795.2416 1-4 EEL = 24308.7942 VDWAALS = 52070.8340 EELEC = -484781.1646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3269E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 248046.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318120.0829 EKtot = 78389.3675 EPtot = -396509.4505 BOND = 1397.3161 ANGLE = 3686.6603 DIHED = 5366.3745 1-4 NB = 1782.9372 1-4 EEL = 24295.9158 VDWAALS = 52750.1130 EELEC = -485788.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 248047.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318121.6566 EKtot = 78331.1110 EPtot = -396452.7677 BOND = 1398.6515 ANGLE = 3591.7469 DIHED = 5365.1399 1-4 NB = 1789.1001 1-4 EEL = 24355.4740 VDWAALS = 53264.7105 EELEC = -486217.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5918E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 248048.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318120.1926 EKtot = 78125.5595 EPtot = -396245.7521 BOND = 1378.2579 ANGLE = 3715.7533 DIHED = 5368.7469 1-4 NB = 1781.5499 1-4 EEL = 24306.6922 VDWAALS = 52590.9796 EELEC = -485387.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 248049.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318117.7815 EKtot = 77799.6074 EPtot = -395917.3890 BOND = 1428.0358 ANGLE = 3796.6013 DIHED = 5389.5886 1-4 NB = 1794.9769 1-4 EEL = 24320.9929 VDWAALS = 52231.5599 EELEC = -484879.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 248050.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318121.1556 EKtot = 78354.7981 EPtot = -396475.9537 BOND = 1406.1037 ANGLE = 3672.4837 DIHED = 5396.5256 1-4 NB = 1770.7216 1-4 EEL = 24338.5083 VDWAALS = 52468.1452 EELEC = -485528.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 248051.000 TEMP(K) = 300.22 PRESS = 0.0 Etot = -318118.0918 EKtot = 77755.5921 EPtot = -395873.6840 BOND = 1428.9839 ANGLE = 3728.5044 DIHED = 5356.9020 1-4 NB = 1794.7308 1-4 EEL = 24275.7582 VDWAALS = 52707.8585 EELEC = -485166.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 248052.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318119.9655 EKtot = 77989.3533 EPtot = -396109.3187 BOND = 1381.7131 ANGLE = 3621.2406 DIHED = 5411.1498 1-4 NB = 1793.4591 1-4 EEL = 24327.6204 VDWAALS = 52444.8119 EELEC = -485089.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 248053.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318120.0329 EKtot = 78113.9640 EPtot = -396233.9969 BOND = 1412.4932 ANGLE = 3590.2438 DIHED = 5406.9117 1-4 NB = 1766.6455 1-4 EEL = 24382.6965 VDWAALS = 52454.3686 EELEC = -485247.3561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 248054.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318122.8480 EKtot = 78367.3243 EPtot = -396490.1723 BOND = 1321.0251 ANGLE = 3639.4215 DIHED = 5379.8246 1-4 NB = 1805.2475 1-4 EEL = 24369.9842 VDWAALS = 52217.8911 EELEC = -485223.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 248055.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318120.6038 EKtot = 78232.1939 EPtot = -396352.7977 BOND = 1392.6139 ANGLE = 3628.1255 DIHED = 5380.9698 1-4 NB = 1805.9761 1-4 EEL = 24376.6608 VDWAALS = 52443.2539 EELEC = -485380.3979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 248056.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318119.9775 EKtot = 78144.5619 EPtot = -396264.5394 BOND = 1466.4490 ANGLE = 3699.8170 DIHED = 5398.6883 1-4 NB = 1796.7614 1-4 EEL = 24383.4185 VDWAALS = 52458.5663 EELEC = -485468.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 248057.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318120.4748 EKtot = 78264.3389 EPtot = -396384.8137 BOND = 1352.2791 ANGLE = 3727.5985 DIHED = 5402.6588 1-4 NB = 1816.0947 1-4 EEL = 24430.4844 VDWAALS = 52466.0013 EELEC = -485579.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 248058.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318119.6010 EKtot = 78219.7840 EPtot = -396339.3850 BOND = 1439.6795 ANGLE = 3770.9585 DIHED = 5376.3835 1-4 NB = 1779.1087 1-4 EEL = 24324.2525 VDWAALS = 52535.0916 EELEC = -485564.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 248059.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318118.9290 EKtot = 77977.2279 EPtot = -396096.1570 BOND = 1395.1326 ANGLE = 3722.2859 DIHED = 5399.6669 1-4 NB = 1783.5984 1-4 EEL = 24412.7626 VDWAALS = 52440.5163 EELEC = -485250.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 248060.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318119.8462 EKtot = 78277.1645 EPtot = -396397.0107 BOND = 1434.6535 ANGLE = 3743.3686 DIHED = 5372.4431 1-4 NB = 1784.2198 1-4 EEL = 24359.6044 VDWAALS = 52693.1535 EELEC = -485784.4536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 248061.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318118.6349 EKtot = 78005.6831 EPtot = -396124.3180 BOND = 1397.8790 ANGLE = 3820.0253 DIHED = 5364.1614 1-4 NB = 1787.2756 1-4 EEL = 24375.7049 VDWAALS = 52948.8882 EELEC = -485818.2522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 248062.000 TEMP(K) = 300.21 PRESS = 0.0 Etot = -318119.1623 EKtot = 77751.9840 EPtot = -395871.1463 BOND = 1400.2008 ANGLE = 3672.7055 DIHED = 5395.0360 1-4 NB = 1797.6942 1-4 EEL = 24360.6082 VDWAALS = 52432.1464 EELEC = -484929.5375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 248063.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -318117.6471 EKtot = 77635.2858 EPtot = -395752.9329 BOND = 1416.2473 ANGLE = 3765.5036 DIHED = 5384.0621 1-4 NB = 1791.8446 1-4 EEL = 24355.8516 VDWAALS = 52508.2094 EELEC = -484974.6515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 248064.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318120.4492 EKtot = 78030.4237 EPtot = -396150.8729 BOND = 1398.1860 ANGLE = 3732.9129 DIHED = 5406.3804 1-4 NB = 1771.0800 1-4 EEL = 24349.1777 VDWAALS = 52301.9114 EELEC = -485110.5213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 248065.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318119.0246 EKtot = 78111.6978 EPtot = -396230.7224 BOND = 1431.7288 ANGLE = 3729.3725 DIHED = 5388.5074 1-4 NB = 1773.0736 1-4 EEL = 24322.8773 VDWAALS = 52499.5536 EELEC = -485375.8355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 248066.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318119.2321 EKtot = 78140.9794 EPtot = -396260.2115 BOND = 1403.1172 ANGLE = 3742.4464 DIHED = 5389.0989 1-4 NB = 1788.2787 1-4 EEL = 24334.1541 VDWAALS = 52736.9110 EELEC = -485654.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 248067.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318119.8959 EKtot = 78160.7338 EPtot = -396280.6297 BOND = 1368.7794 ANGLE = 3724.0095 DIHED = 5381.5936 1-4 NB = 1804.7839 1-4 EEL = 24338.2136 VDWAALS = 52323.3626 EELEC = -485221.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 248068.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318120.2105 EKtot = 78434.3182 EPtot = -396554.5287 BOND = 1393.5460 ANGLE = 3753.5112 DIHED = 5338.1509 1-4 NB = 1786.7377 1-4 EEL = 24391.3231 VDWAALS = 52750.0761 EELEC = -485967.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 248069.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318118.7658 EKtot = 78186.6349 EPtot = -396305.4007 BOND = 1384.9590 ANGLE = 3737.7070 DIHED = 5372.2259 1-4 NB = 1761.6661 1-4 EEL = 24350.4454 VDWAALS = 52441.8931 EELEC = -485354.2972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 248070.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318120.7950 EKtot = 78382.9227 EPtot = -396503.7177 BOND = 1391.6413 ANGLE = 3674.3093 DIHED = 5384.8176 1-4 NB = 1792.4083 1-4 EEL = 24389.9696 VDWAALS = 52051.3015 EELEC = -485188.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 248071.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318120.1389 EKtot = 78313.8121 EPtot = -396433.9511 BOND = 1381.8694 ANGLE = 3643.2515 DIHED = 5374.1535 1-4 NB = 1781.8561 1-4 EEL = 24275.9037 VDWAALS = 52250.5716 EELEC = -485141.5568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 248072.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318119.7427 EKtot = 78002.3910 EPtot = -396122.1337 BOND = 1374.2491 ANGLE = 3721.8236 DIHED = 5397.0497 1-4 NB = 1781.9509 1-4 EEL = 24283.0725 VDWAALS = 52238.2771 EELEC = -484918.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 248073.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318120.1565 EKtot = 77941.0531 EPtot = -396061.2096 BOND = 1351.7836 ANGLE = 3719.7893 DIHED = 5384.7898 1-4 NB = 1792.2667 1-4 EEL = 24354.3047 VDWAALS = 52902.0829 EELEC = -485566.2266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6563E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 248074.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318119.5754 EKtot = 78280.1356 EPtot = -396399.7111 BOND = 1404.2240 ANGLE = 3707.7285 DIHED = 5374.8899 1-4 NB = 1749.6363 1-4 EEL = 24317.5887 VDWAALS = 52075.4659 EELEC = -485029.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 248075.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318120.0215 EKtot = 78168.4009 EPtot = -396288.4225 BOND = 1357.0417 ANGLE = 3716.9234 DIHED = 5423.9006 1-4 NB = 1803.5558 1-4 EEL = 24401.3315 VDWAALS = 52186.7631 EELEC = -485177.9384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 248076.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318118.3587 EKtot = 78027.7310 EPtot = -396146.0898 BOND = 1436.4619 ANGLE = 3713.4693 DIHED = 5399.2449 1-4 NB = 1755.1429 1-4 EEL = 24276.5416 VDWAALS = 52382.4863 EELEC = -485109.4367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6499E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 248077.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318119.1772 EKtot = 78282.1333 EPtot = -396401.3105 BOND = 1396.1084 ANGLE = 3716.6325 DIHED = 5337.9748 1-4 NB = 1767.3133 1-4 EEL = 24399.5129 VDWAALS = 52268.3023 EELEC = -485287.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8127E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 248078.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318119.5289 EKtot = 78223.6675 EPtot = -396343.1964 BOND = 1398.5082 ANGLE = 3712.9984 DIHED = 5358.4390 1-4 NB = 1792.0323 1-4 EEL = 24298.4476 VDWAALS = 52405.9126 EELEC = -485309.5345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 248079.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318118.4205 EKtot = 77904.6964 EPtot = -396023.1168 BOND = 1385.1240 ANGLE = 3750.8836 DIHED = 5355.3070 1-4 NB = 1774.4522 1-4 EEL = 24305.8482 VDWAALS = 52567.0188 EELEC = -485161.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 248080.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318119.5114 EKtot = 78024.1472 EPtot = -396143.6586 BOND = 1378.6342 ANGLE = 3667.1838 DIHED = 5358.4901 1-4 NB = 1776.5342 1-4 EEL = 24322.3265 VDWAALS = 52323.2969 EELEC = -484970.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 248081.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318119.8279 EKtot = 78349.4107 EPtot = -396469.2386 BOND = 1361.4159 ANGLE = 3638.6230 DIHED = 5342.8196 1-4 NB = 1802.5035 1-4 EEL = 24405.6506 VDWAALS = 52527.7049 EELEC = -485547.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 248082.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318119.1378 EKtot = 78158.8404 EPtot = -396277.9781 BOND = 1393.3609 ANGLE = 3673.6508 DIHED = 5392.9738 1-4 NB = 1796.0702 1-4 EEL = 24407.8160 VDWAALS = 52642.0327 EELEC = -485583.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 248083.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318119.1698 EKtot = 78293.8685 EPtot = -396413.0382 BOND = 1398.8018 ANGLE = 3632.9213 DIHED = 5384.2667 1-4 NB = 1776.4098 1-4 EEL = 24374.7608 VDWAALS = 52176.0305 EELEC = -485156.2291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 248084.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318120.1205 EKtot = 78050.5007 EPtot = -396170.6212 BOND = 1374.9025 ANGLE = 3674.0043 DIHED = 5355.0855 1-4 NB = 1774.4564 1-4 EEL = 24329.6864 VDWAALS = 52383.3383 EELEC = -485062.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 248085.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318119.7336 EKtot = 78335.9142 EPtot = -396455.6478 BOND = 1333.0865 ANGLE = 3704.1872 DIHED = 5385.7679 1-4 NB = 1740.4331 1-4 EEL = 24346.5771 VDWAALS = 52345.6212 EELEC = -485311.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 248086.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318119.7335 EKtot = 78308.0556 EPtot = -396427.7891 BOND = 1424.7612 ANGLE = 3751.1806 DIHED = 5396.4430 1-4 NB = 1769.1477 1-4 EEL = 24344.6864 VDWAALS = 52847.9831 EELEC = -485961.9911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 248087.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318119.0716 EKtot = 78360.1540 EPtot = -396479.2256 BOND = 1381.5221 ANGLE = 3659.0355 DIHED = 5365.2041 1-4 NB = 1774.4814 1-4 EEL = 24366.6207 VDWAALS = 52733.0670 EELEC = -485759.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6271E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 248088.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318120.4861 EKtot = 78264.6354 EPtot = -396385.1215 BOND = 1387.2644 ANGLE = 3694.6385 DIHED = 5360.0847 1-4 NB = 1774.2879 1-4 EEL = 24358.6289 VDWAALS = 52449.7153 EELEC = -485409.7413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 248089.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318120.6381 EKtot = 78162.1938 EPtot = -396282.8319 BOND = 1372.5484 ANGLE = 3689.1109 DIHED = 5375.1917 1-4 NB = 1815.3020 1-4 EEL = 24359.1234 VDWAALS = 52410.7042 EELEC = -485304.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 248090.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318119.3163 EKtot = 77933.5981 EPtot = -396052.9144 BOND = 1414.0061 ANGLE = 3710.1484 DIHED = 5370.7112 1-4 NB = 1753.2217 1-4 EEL = 24358.3756 VDWAALS = 52266.0561 EELEC = -484925.4335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 248091.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318119.5569 EKtot = 78137.5033 EPtot = -396257.0602 BOND = 1378.8530 ANGLE = 3640.8089 DIHED = 5345.2572 1-4 NB = 1764.1407 1-4 EEL = 24401.0858 VDWAALS = 52067.6403 EELEC = -484854.8461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 248092.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318120.0655 EKtot = 78115.0342 EPtot = -396235.0997 BOND = 1345.4127 ANGLE = 3686.4561 DIHED = 5407.1044 1-4 NB = 1789.0756 1-4 EEL = 24446.4999 VDWAALS = 52381.5833 EELEC = -485291.2317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 248093.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318121.9329 EKtot = 78217.0109 EPtot = -396338.9438 BOND = 1360.7321 ANGLE = 3691.5260 DIHED = 5314.2700 1-4 NB = 1808.1461 1-4 EEL = 24433.8820 VDWAALS = 52574.6644 EELEC = -485522.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 248094.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318120.8444 EKtot = 78088.1351 EPtot = -396208.9795 BOND = 1406.0307 ANGLE = 3679.3316 DIHED = 5352.8775 1-4 NB = 1783.6550 1-4 EEL = 24410.1060 VDWAALS = 52151.7874 EELEC = -484992.7677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 248095.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318120.2638 EKtot = 77937.0293 EPtot = -396057.2931 BOND = 1384.5669 ANGLE = 3717.1794 DIHED = 5355.4905 1-4 NB = 1794.2997 1-4 EEL = 24396.0818 VDWAALS = 52172.3973 EELEC = -484877.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 248096.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318120.3406 EKtot = 78083.5375 EPtot = -396203.8781 BOND = 1410.8071 ANGLE = 3660.9116 DIHED = 5364.2808 1-4 NB = 1789.7703 1-4 EEL = 24400.4480 VDWAALS = 52548.4244 EELEC = -485378.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 248097.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318121.0846 EKtot = 78408.3370 EPtot = -396529.4216 BOND = 1404.5042 ANGLE = 3693.6527 DIHED = 5338.2004 1-4 NB = 1797.1228 1-4 EEL = 24396.0977 VDWAALS = 52810.9895 EELEC = -485969.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 248098.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318121.8497 EKtot = 77784.8720 EPtot = -395906.7217 BOND = 1365.3890 ANGLE = 3697.7242 DIHED = 5342.6525 1-4 NB = 1813.3338 1-4 EEL = 24387.9356 VDWAALS = 51813.9588 EELEC = -484327.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 248099.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318120.0541 EKtot = 78114.1558 EPtot = -396234.2099 BOND = 1366.3080 ANGLE = 3698.9648 DIHED = 5328.8907 1-4 NB = 1776.2761 1-4 EEL = 24363.2400 VDWAALS = 52224.4577 EELEC = -484992.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 248100.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318120.7242 EKtot = 78252.8879 EPtot = -396373.6121 BOND = 1363.3481 ANGLE = 3607.2464 DIHED = 5361.0355 1-4 NB = 1794.2127 1-4 EEL = 24442.8697 VDWAALS = 51906.0740 EELEC = -484848.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9599E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 248101.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318119.7628 EKtot = 77995.3041 EPtot = -396115.0669 BOND = 1391.9159 ANGLE = 3766.8144 DIHED = 5351.8060 1-4 NB = 1784.9343 1-4 EEL = 24423.1596 VDWAALS = 52668.3236 EELEC = -485502.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 248102.000 TEMP(K) = 300.07 PRESS = 0.0 Etot = -318117.7108 EKtot = 77715.1130 EPtot = -395832.8237 BOND = 1421.7341 ANGLE = 3770.4810 DIHED = 5340.7939 1-4 NB = 1782.0210 1-4 EEL = 24273.6568 VDWAALS = 51947.3842 EELEC = -484368.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 248103.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318121.5316 EKtot = 78160.1313 EPtot = -396281.6629 BOND = 1373.2726 ANGLE = 3691.5173 DIHED = 5366.8071 1-4 NB = 1797.9624 1-4 EEL = 24365.1688 VDWAALS = 52554.8712 EELEC = -485431.2623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 248104.000 TEMP(K) = 299.64 PRESS = 0.0 Etot = -318119.1962 EKtot = 77603.6115 EPtot = -395722.8077 BOND = 1408.3313 ANGLE = 3764.1315 DIHED = 5324.4648 1-4 NB = 1781.3896 1-4 EEL = 24328.7483 VDWAALS = 52324.9319 EELEC = -484654.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 248105.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318120.5044 EKtot = 78363.8462 EPtot = -396484.3505 BOND = 1393.0709 ANGLE = 3680.8884 DIHED = 5381.8469 1-4 NB = 1803.5714 1-4 EEL = 24412.5070 VDWAALS = 52222.0085 EELEC = -485378.2437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9919E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 248106.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -318121.1588 EKtot = 78719.9339 EPtot = -396841.0928 BOND = 1471.8172 ANGLE = 3631.1510 DIHED = 5377.9594 1-4 NB = 1795.3379 1-4 EEL = 24370.9375 VDWAALS = 52669.5451 EELEC = -486157.8407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 248107.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318120.1126 EKtot = 78004.2195 EPtot = -396124.3321 BOND = 1390.4993 ANGLE = 3732.6574 DIHED = 5330.9969 1-4 NB = 1766.8664 1-4 EEL = 24370.5935 VDWAALS = 51989.3693 EELEC = -484705.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 248108.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318119.9153 EKtot = 78364.3124 EPtot = -396484.2277 BOND = 1403.8364 ANGLE = 3715.4235 DIHED = 5362.9959 1-4 NB = 1785.9929 1-4 EEL = 24428.7257 VDWAALS = 52539.0394 EELEC = -485720.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 248109.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318119.5846 EKtot = 77949.4138 EPtot = -396068.9985 BOND = 1380.8061 ANGLE = 3731.1141 DIHED = 5371.5190 1-4 NB = 1827.3917 1-4 EEL = 24419.7714 VDWAALS = 52615.3838 EELEC = -485414.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9061E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 248110.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318120.5160 EKtot = 77980.3427 EPtot = -396100.8587 BOND = 1435.5731 ANGLE = 3728.3861 DIHED = 5373.6931 1-4 NB = 1796.8947 1-4 EEL = 24308.9494 VDWAALS = 52464.9006 EELEC = -485209.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3530E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 248111.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318120.3430 EKtot = 78153.6477 EPtot = -396273.9906 BOND = 1383.8468 ANGLE = 3695.0320 DIHED = 5375.3386 1-4 NB = 1791.2023 1-4 EEL = 24377.8777 VDWAALS = 52173.4802 EELEC = -485070.7683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 248112.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318120.3657 EKtot = 78334.6453 EPtot = -396455.0109 BOND = 1388.0757 ANGLE = 3640.6638 DIHED = 5344.1499 1-4 NB = 1799.8790 1-4 EEL = 24323.7395 VDWAALS = 52391.3194 EELEC = -485342.8383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 248113.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318119.2214 EKtot = 78170.2975 EPtot = -396289.5189 BOND = 1366.5380 ANGLE = 3714.7417 DIHED = 5311.6678 1-4 NB = 1786.5342 1-4 EEL = 24310.0624 VDWAALS = 52402.5628 EELEC = -485181.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 248114.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318118.7870 EKtot = 77884.2567 EPtot = -396003.0438 BOND = 1388.3219 ANGLE = 3693.6841 DIHED = 5383.9878 1-4 NB = 1806.9604 1-4 EEL = 24342.2659 VDWAALS = 52286.5341 EELEC = -484904.7980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 248115.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318119.2701 EKtot = 78091.8660 EPtot = -396211.1361 BOND = 1396.4595 ANGLE = 3700.5096 DIHED = 5367.7130 1-4 NB = 1779.6222 1-4 EEL = 24316.3400 VDWAALS = 52253.1379 EELEC = -485024.9183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9926E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 248116.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318120.6765 EKtot = 78013.1712 EPtot = -396133.8477 BOND = 1384.5813 ANGLE = 3636.2969 DIHED = 5360.1532 1-4 NB = 1791.7866 1-4 EEL = 24435.4348 VDWAALS = 52233.6496 EELEC = -484975.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 248117.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318120.4741 EKtot = 78000.0817 EPtot = -396120.5558 BOND = 1412.9991 ANGLE = 3643.0570 DIHED = 5345.6681 1-4 NB = 1786.4015 1-4 EEL = 24362.7146 VDWAALS = 52692.2358 EELEC = -485363.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 248118.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318121.0050 EKtot = 78004.0670 EPtot = -396125.0721 BOND = 1385.5215 ANGLE = 3580.6228 DIHED = 5398.5364 1-4 NB = 1807.9545 1-4 EEL = 24387.7478 VDWAALS = 51903.7446 EELEC = -484589.1996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 248119.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318120.3771 EKtot = 78191.2693 EPtot = -396311.6464 BOND = 1377.4751 ANGLE = 3693.6425 DIHED = 5336.4924 1-4 NB = 1786.7342 1-4 EEL = 24291.4063 VDWAALS = 52486.0319 EELEC = -485283.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 248120.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318119.0189 EKtot = 77749.9546 EPtot = -395868.9735 BOND = 1382.4850 ANGLE = 3736.6601 DIHED = 5377.8476 1-4 NB = 1783.7345 1-4 EEL = 24304.5386 VDWAALS = 52296.0533 EELEC = -484750.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 248121.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318120.5642 EKtot = 78185.9321 EPtot = -396306.4962 BOND = 1359.8601 ANGLE = 3696.7628 DIHED = 5401.2478 1-4 NB = 1815.2253 1-4 EEL = 24372.5110 VDWAALS = 52498.6758 EELEC = -485450.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 248122.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318120.9272 EKtot = 78170.5344 EPtot = -396291.4616 BOND = 1387.5625 ANGLE = 3710.5476 DIHED = 5382.3155 1-4 NB = 1770.7145 1-4 EEL = 24299.1808 VDWAALS = 52302.0727 EELEC = -485143.8551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 248123.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318118.7445 EKtot = 78188.1399 EPtot = -396306.8844 BOND = 1407.9265 ANGLE = 3689.7537 DIHED = 5345.5554 1-4 NB = 1795.9804 1-4 EEL = 24334.2644 VDWAALS = 52319.8578 EELEC = -485200.2226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 248124.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318120.5494 EKtot = 78270.4631 EPtot = -396391.0124 BOND = 1362.8612 ANGLE = 3686.3085 DIHED = 5392.6249 1-4 NB = 1804.4443 1-4 EEL = 24372.5619 VDWAALS = 52191.8763 EELEC = -485201.6896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 248125.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318119.2708 EKtot = 77958.0589 EPtot = -396077.3297 BOND = 1443.3372 ANGLE = 3657.3513 DIHED = 5349.8244 1-4 NB = 1787.9865 1-4 EEL = 24342.7578 VDWAALS = 52154.9521 EELEC = -484813.5390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 248126.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318120.1060 EKtot = 78137.4681 EPtot = -396257.5741 BOND = 1369.3896 ANGLE = 3736.0103 DIHED = 5378.4281 1-4 NB = 1790.7619 1-4 EEL = 24380.0522 VDWAALS = 52597.0590 EELEC = -485509.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 248127.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318120.8052 EKtot = 78227.7909 EPtot = -396348.5961 BOND = 1443.9211 ANGLE = 3640.7619 DIHED = 5367.9897 1-4 NB = 1776.8334 1-4 EEL = 24367.8282 VDWAALS = 52787.1850 EELEC = -485733.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 248128.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318119.1076 EKtot = 77960.9532 EPtot = -396080.0608 BOND = 1392.3334 ANGLE = 3728.6032 DIHED = 5374.8279 1-4 NB = 1785.7783 1-4 EEL = 24375.5250 VDWAALS = 52240.4378 EELEC = -484977.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 248129.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318122.9790 EKtot = 78299.8408 EPtot = -396422.8198 BOND = 1400.8216 ANGLE = 3673.2233 DIHED = 5420.0764 1-4 NB = 1814.3042 1-4 EEL = 24383.2741 VDWAALS = 52307.5727 EELEC = -485422.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 248130.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318119.3476 EKtot = 78223.5630 EPtot = -396342.9106 BOND = 1404.1037 ANGLE = 3685.2146 DIHED = 5385.2410 1-4 NB = 1805.3912 1-4 EEL = 24398.1420 VDWAALS = 52317.9569 EELEC = -485338.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 248131.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318121.8439 EKtot = 78191.0106 EPtot = -396312.8545 BOND = 1393.9281 ANGLE = 3640.3090 DIHED = 5387.1102 1-4 NB = 1793.8953 1-4 EEL = 24385.3144 VDWAALS = 52472.0461 EELEC = -485385.4576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 248132.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318121.6284 EKtot = 78228.6944 EPtot = -396350.3228 BOND = 1362.5251 ANGLE = 3663.1675 DIHED = 5312.0643 1-4 NB = 1798.3846 1-4 EEL = 24434.6277 VDWAALS = 52537.1156 EELEC = -485458.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 248133.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318122.1631 EKtot = 78173.3695 EPtot = -396295.5326 BOND = 1398.7819 ANGLE = 3671.6733 DIHED = 5403.0103 1-4 NB = 1784.7477 1-4 EEL = 24385.8345 VDWAALS = 52716.4690 EELEC = -485656.0493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 248134.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318120.8232 EKtot = 78119.3601 EPtot = -396240.1833 BOND = 1359.3177 ANGLE = 3701.2220 DIHED = 5401.7373 1-4 NB = 1745.2181 1-4 EEL = 24257.0287 VDWAALS = 52831.5603 EELEC = -485536.2675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7112E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 248135.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318120.9230 EKtot = 78281.6516 EPtot = -396402.5747 BOND = 1430.5084 ANGLE = 3711.6123 DIHED = 5433.0980 1-4 NB = 1750.3042 1-4 EEL = 24264.6747 VDWAALS = 53159.5798 EELEC = -486152.3520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 248136.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318119.1856 EKtot = 78232.6581 EPtot = -396351.8436 BOND = 1418.8250 ANGLE = 3706.5488 DIHED = 5392.8695 1-4 NB = 1755.6787 1-4 EEL = 24317.9755 VDWAALS = 52695.5061 EELEC = -485639.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 248137.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318120.8354 EKtot = 77993.3774 EPtot = -396114.2128 BOND = 1377.2173 ANGLE = 3658.9131 DIHED = 5403.3109 1-4 NB = 1770.0704 1-4 EEL = 24285.2985 VDWAALS = 52240.7742 EELEC = -484849.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 248138.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318120.7379 EKtot = 77896.7751 EPtot = -396017.5130 BOND = 1435.9056 ANGLE = 3690.3373 DIHED = 5430.4399 1-4 NB = 1753.1427 1-4 EEL = 24258.0471 VDWAALS = 52301.5261 EELEC = -484886.9118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 248139.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318120.2121 EKtot = 77855.1806 EPtot = -395975.3927 BOND = 1374.7816 ANGLE = 3598.0674 DIHED = 5388.7823 1-4 NB = 1806.3590 1-4 EEL = 24398.1097 VDWAALS = 53116.9195 EELEC = -485658.4124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 248140.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318120.8296 EKtot = 77860.6925 EPtot = -395981.5221 BOND = 1410.9547 ANGLE = 3717.1531 DIHED = 5358.7160 1-4 NB = 1759.5183 1-4 EEL = 24254.4525 VDWAALS = 52374.8866 EELEC = -484857.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 248141.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318119.0888 EKtot = 78124.3488 EPtot = -396243.4375 BOND = 1399.7004 ANGLE = 3705.6519 DIHED = 5381.3779 1-4 NB = 1794.3287 1-4 EEL = 24324.1485 VDWAALS = 52107.2043 EELEC = -484955.8492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 248142.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318120.5423 EKtot = 78344.6761 EPtot = -396465.2185 BOND = 1385.8765 ANGLE = 3670.0708 DIHED = 5329.3934 1-4 NB = 1813.7605 1-4 EEL = 24377.8126 VDWAALS = 52410.7895 EELEC = -485452.9217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 248143.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318121.2399 EKtot = 78305.6009 EPtot = -396426.8408 BOND = 1435.4263 ANGLE = 3710.9277 DIHED = 5343.3994 1-4 NB = 1787.4851 1-4 EEL = 24315.2425 VDWAALS = 52519.5387 EELEC = -485538.8605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 248144.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318121.1902 EKtot = 78215.1555 EPtot = -396336.3456 BOND = 1401.3038 ANGLE = 3663.1696 DIHED = 5382.4473 1-4 NB = 1796.2461 1-4 EEL = 24399.4149 VDWAALS = 52543.8334 EELEC = -485522.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 248145.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318121.7681 EKtot = 78369.7694 EPtot = -396491.5375 BOND = 1431.0002 ANGLE = 3700.4219 DIHED = 5356.8541 1-4 NB = 1806.1322 1-4 EEL = 24353.6960 VDWAALS = 52376.5845 EELEC = -485516.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 248146.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318120.6343 EKtot = 78027.8890 EPtot = -396148.5232 BOND = 1392.3987 ANGLE = 3723.1140 DIHED = 5364.6779 1-4 NB = 1780.8879 1-4 EEL = 24330.5610 VDWAALS = 52815.1667 EELEC = -485555.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 248147.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318119.6659 EKtot = 77977.8663 EPtot = -396097.5322 BOND = 1448.6275 ANGLE = 3608.5887 DIHED = 5367.4704 1-4 NB = 1805.4297 1-4 EEL = 24319.9558 VDWAALS = 52257.2195 EELEC = -484904.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 248148.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318120.5783 EKtot = 78226.9976 EPtot = -396347.5758 BOND = 1396.7185 ANGLE = 3688.5132 DIHED = 5377.1554 1-4 NB = 1779.3772 1-4 EEL = 24321.4569 VDWAALS = 53050.0083 EELEC = -485960.8054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 248149.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318120.2465 EKtot = 77842.3881 EPtot = -395962.6347 BOND = 1426.9549 ANGLE = 3683.5867 DIHED = 5409.2155 1-4 NB = 1786.2797 1-4 EEL = 24429.4241 VDWAALS = 52268.5632 EELEC = -484966.6588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 248150.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318120.5096 EKtot = 77903.8690 EPtot = -396024.3786 BOND = 1434.4534 ANGLE = 3652.3944 DIHED = 5412.9332 1-4 NB = 1784.6647 1-4 EEL = 24347.8338 VDWAALS = 52417.9597 EELEC = -485074.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7256E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 248151.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318122.1813 EKtot = 78395.6801 EPtot = -396517.8614 BOND = 1438.6274 ANGLE = 3702.7188 DIHED = 5379.7856 1-4 NB = 1799.1286 1-4 EEL = 24312.4435 VDWAALS = 52601.3617 EELEC = -485751.9270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 248152.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318119.4402 EKtot = 77936.2403 EPtot = -396055.6805 BOND = 1458.1007 ANGLE = 3746.7303 DIHED = 5367.8716 1-4 NB = 1786.7671 1-4 EEL = 24377.5002 VDWAALS = 52265.1536 EELEC = -485057.8040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 248153.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318118.6358 EKtot = 77894.7176 EPtot = -396013.3534 BOND = 1390.8347 ANGLE = 3710.7135 DIHED = 5377.9440 1-4 NB = 1801.5682 1-4 EEL = 24326.6525 VDWAALS = 52613.4894 EELEC = -485234.5557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 248154.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318117.9135 EKtot = 78241.1839 EPtot = -396359.0974 BOND = 1399.0305 ANGLE = 3725.9350 DIHED = 5389.7347 1-4 NB = 1785.3939 1-4 EEL = 24320.0400 VDWAALS = 51926.4211 EELEC = -484905.6526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 248155.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318120.8403 EKtot = 78011.5832 EPtot = -396132.4235 BOND = 1387.8699 ANGLE = 3760.6373 DIHED = 5370.8029 1-4 NB = 1756.3789 1-4 EEL = 24328.2054 VDWAALS = 52252.1876 EELEC = -484988.5056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 248156.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318119.8107 EKtot = 78241.4040 EPtot = -396361.2147 BOND = 1461.7086 ANGLE = 3739.9098 DIHED = 5360.4030 1-4 NB = 1775.0413 1-4 EEL = 24284.2813 VDWAALS = 52174.2738 EELEC = -485156.8325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 248157.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318117.4612 EKtot = 78002.2214 EPtot = -396119.6826 BOND = 1444.8032 ANGLE = 3714.3741 DIHED = 5363.4059 1-4 NB = 1784.8734 1-4 EEL = 24336.3166 VDWAALS = 52495.1603 EELEC = -485258.6161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 248158.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318119.3186 EKtot = 77969.9926 EPtot = -396089.3112 BOND = 1384.1048 ANGLE = 3748.0662 DIHED = 5375.3160 1-4 NB = 1795.3312 1-4 EEL = 24372.7576 VDWAALS = 52438.3316 EELEC = -485203.2186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 248159.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318119.7473 EKtot = 77986.7424 EPtot = -396106.4897 BOND = 1481.9300 ANGLE = 3737.3344 DIHED = 5358.1667 1-4 NB = 1766.5987 1-4 EEL = 24276.5082 VDWAALS = 53106.0204 EELEC = -485833.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 248160.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318119.7600 EKtot = 77972.6683 EPtot = -396092.4283 BOND = 1416.1376 ANGLE = 3642.7014 DIHED = 5370.5524 1-4 NB = 1817.0756 1-4 EEL = 24321.9456 VDWAALS = 52511.1990 EELEC = -485172.0400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1581E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 248161.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318121.0911 EKtot = 78067.8376 EPtot = -396188.9288 BOND = 1377.8355 ANGLE = 3631.0158 DIHED = 5368.2174 1-4 NB = 1821.8389 1-4 EEL = 24375.1101 VDWAALS = 52133.5068 EELEC = -484896.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 248162.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318121.2299 EKtot = 78263.3530 EPtot = -396384.5829 BOND = 1366.6858 ANGLE = 3666.8868 DIHED = 5424.6255 1-4 NB = 1803.1219 1-4 EEL = 24362.7907 VDWAALS = 52828.4856 EELEC = -485837.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 248163.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318119.0295 EKtot = 77927.8850 EPtot = -396046.9145 BOND = 1467.3815 ANGLE = 3682.1934 DIHED = 5336.7856 1-4 NB = 1778.0881 1-4 EEL = 24341.9853 VDWAALS = 52431.0478 EELEC = -485084.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 248164.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318122.4303 EKtot = 78318.6755 EPtot = -396441.1058 BOND = 1351.3487 ANGLE = 3760.4885 DIHED = 5365.2865 1-4 NB = 1794.1134 1-4 EEL = 24367.9514 VDWAALS = 52239.0520 EELEC = -485319.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 248165.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318117.6568 EKtot = 77910.4962 EPtot = -396028.1530 BOND = 1366.2125 ANGLE = 3706.1031 DIHED = 5352.1618 1-4 NB = 1838.2098 1-4 EEL = 24365.7612 VDWAALS = 52492.4940 EELEC = -485149.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 248166.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318120.2333 EKtot = 78000.9471 EPtot = -396121.1803 BOND = 1355.0829 ANGLE = 3737.0712 DIHED = 5396.6562 1-4 NB = 1761.8913 1-4 EEL = 24279.6501 VDWAALS = 52144.2579 EELEC = -484795.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 248167.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318119.5856 EKtot = 78237.7688 EPtot = -396357.3543 BOND = 1380.1794 ANGLE = 3785.2735 DIHED = 5357.5687 1-4 NB = 1784.7806 1-4 EEL = 24302.6725 VDWAALS = 52796.6900 EELEC = -485764.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 248168.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318120.0376 EKtot = 78247.8661 EPtot = -396367.9037 BOND = 1376.0977 ANGLE = 3746.6172 DIHED = 5383.5340 1-4 NB = 1785.9310 1-4 EEL = 24346.9529 VDWAALS = 52654.6118 EELEC = -485661.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6124E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 248169.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318121.3723 EKtot = 78330.6448 EPtot = -396452.0171 BOND = 1417.1593 ANGLE = 3668.3763 DIHED = 5357.5397 1-4 NB = 1771.9444 1-4 EEL = 24371.2747 VDWAALS = 52934.3065 EELEC = -485972.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 248170.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318120.2497 EKtot = 78082.9458 EPtot = -396203.1955 BOND = 1373.0573 ANGLE = 3712.9568 DIHED = 5359.7381 1-4 NB = 1810.3140 1-4 EEL = 24376.3802 VDWAALS = 52110.3666 EELEC = -484946.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 248171.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318118.6092 EKtot = 78126.3456 EPtot = -396244.9548 BOND = 1406.0906 ANGLE = 3744.6247 DIHED = 5390.1199 1-4 NB = 1772.2313 1-4 EEL = 24273.2253 VDWAALS = 51915.1431 EELEC = -484746.3897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 248172.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318119.8482 EKtot = 77912.9436 EPtot = -396032.7918 BOND = 1372.7391 ANGLE = 3739.6071 DIHED = 5407.5496 1-4 NB = 1783.0355 1-4 EEL = 24359.7903 VDWAALS = 51853.1243 EELEC = -484548.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 248173.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318121.4655 EKtot = 78419.7473 EPtot = -396541.2127 BOND = 1422.0068 ANGLE = 3670.0315 DIHED = 5396.9662 1-4 NB = 1766.6460 1-4 EEL = 24351.2959 VDWAALS = 52562.1336 EELEC = -485710.2927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 248174.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318120.0505 EKtot = 78130.5657 EPtot = -396250.6161 BOND = 1384.0717 ANGLE = 3769.7641 DIHED = 5414.6818 1-4 NB = 1791.2549 1-4 EEL = 24412.3864 VDWAALS = 52281.0661 EELEC = -485303.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 248175.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318120.4077 EKtot = 77968.6654 EPtot = -396089.0731 BOND = 1409.9117 ANGLE = 3728.4784 DIHED = 5353.6406 1-4 NB = 1776.4472 1-4 EEL = 24353.5982 VDWAALS = 52301.3004 EELEC = -485012.4496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 248176.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318120.0980 EKtot = 78279.1664 EPtot = -396399.2644 BOND = 1423.3758 ANGLE = 3714.5020 DIHED = 5348.6839 1-4 NB = 1780.5686 1-4 EEL = 24365.8698 VDWAALS = 53040.8857 EELEC = -486073.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 248177.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318120.4651 EKtot = 78216.4275 EPtot = -396336.8926 BOND = 1399.3802 ANGLE = 3745.8000 DIHED = 5375.9337 1-4 NB = 1774.8912 1-4 EEL = 24408.1319 VDWAALS = 52449.7419 EELEC = -485490.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 248178.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318119.4398 EKtot = 78154.8705 EPtot = -396274.3103 BOND = 1382.2608 ANGLE = 3753.3695 DIHED = 5398.2738 1-4 NB = 1801.6228 1-4 EEL = 24362.2554 VDWAALS = 52756.1621 EELEC = -485728.2546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 248179.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318118.8740 EKtot = 78264.2738 EPtot = -396383.1478 BOND = 1393.0492 ANGLE = 3755.0095 DIHED = 5386.0643 1-4 NB = 1751.1738 1-4 EEL = 24300.3584 VDWAALS = 52304.4444 EELEC = -485273.2472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 248180.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318119.7447 EKtot = 78238.6682 EPtot = -396358.4130 BOND = 1424.5647 ANGLE = 3720.9591 DIHED = 5359.7577 1-4 NB = 1791.3963 1-4 EEL = 24371.0501 VDWAALS = 52649.8780 EELEC = -485676.0190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 248181.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318119.6003 EKtot = 78171.7374 EPtot = -396291.3377 BOND = 1435.3371 ANGLE = 3756.7087 DIHED = 5368.4898 1-4 NB = 1760.8976 1-4 EEL = 24306.6226 VDWAALS = 52936.0596 EELEC = -485855.4531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 248182.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318119.7284 EKtot = 78089.1784 EPtot = -396208.9068 BOND = 1439.9885 ANGLE = 3693.7587 DIHED = 5369.0278 1-4 NB = 1825.4447 1-4 EEL = 24401.6716 VDWAALS = 52708.8641 EELEC = -485647.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 248183.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318120.6146 EKtot = 78099.4538 EPtot = -396220.0684 BOND = 1445.4278 ANGLE = 3796.6491 DIHED = 5420.7807 1-4 NB = 1776.8686 1-4 EEL = 24327.9453 VDWAALS = 52055.8542 EELEC = -485043.5942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 248184.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318118.0110 EKtot = 77835.3534 EPtot = -395953.3644 BOND = 1414.5171 ANGLE = 3835.7775 DIHED = 5402.3213 1-4 NB = 1776.0770 1-4 EEL = 24361.9610 VDWAALS = 52595.2630 EELEC = -485339.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 248185.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318120.2237 EKtot = 78242.5282 EPtot = -396362.7519 BOND = 1402.1371 ANGLE = 3688.0559 DIHED = 5412.0922 1-4 NB = 1785.5833 1-4 EEL = 24348.2180 VDWAALS = 52861.6007 EELEC = -485860.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 248186.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318121.1151 EKtot = 78362.0598 EPtot = -396483.1748 BOND = 1404.1495 ANGLE = 3773.4594 DIHED = 5356.8024 1-4 NB = 1779.2515 1-4 EEL = 24354.7455 VDWAALS = 52718.6984 EELEC = -485870.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 248187.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318119.3000 EKtot = 78274.9208 EPtot = -396394.2208 BOND = 1398.6446 ANGLE = 3794.8777 DIHED = 5397.1756 1-4 NB = 1771.0758 1-4 EEL = 24336.6628 VDWAALS = 52261.5135 EELEC = -485354.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 248188.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318119.5859 EKtot = 78094.1299 EPtot = -396213.7158 BOND = 1391.9472 ANGLE = 3779.2882 DIHED = 5374.6796 1-4 NB = 1746.9054 1-4 EEL = 24276.7458 VDWAALS = 52471.6104 EELEC = -485254.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 248189.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318119.5881 EKtot = 78005.8953 EPtot = -396125.4834 BOND = 1397.1801 ANGLE = 3688.3797 DIHED = 5429.6366 1-4 NB = 1811.4811 1-4 EEL = 24378.2287 VDWAALS = 52391.6496 EELEC = -485222.0391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 248190.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318121.4374 EKtot = 77974.3026 EPtot = -396095.7400 BOND = 1412.2426 ANGLE = 3674.8676 DIHED = 5368.7662 1-4 NB = 1789.5401 1-4 EEL = 24369.4611 VDWAALS = 51823.8109 EELEC = -484534.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 248191.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318118.2735 EKtot = 78242.1587 EPtot = -396360.4322 BOND = 1460.2002 ANGLE = 3713.8845 DIHED = 5357.4614 1-4 NB = 1781.4990 1-4 EEL = 24293.4443 VDWAALS = 52419.1277 EELEC = -485386.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7503E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 248192.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318119.9355 EKtot = 77916.2604 EPtot = -396036.1960 BOND = 1379.4437 ANGLE = 3696.7174 DIHED = 5360.3238 1-4 NB = 1795.1568 1-4 EEL = 24331.8733 VDWAALS = 51822.2439 EELEC = -484421.9550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 248193.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318120.3447 EKtot = 78328.0154 EPtot = -396448.3601 BOND = 1423.2374 ANGLE = 3680.4392 DIHED = 5360.5388 1-4 NB = 1760.9974 1-4 EEL = 24292.1074 VDWAALS = 52667.8515 EELEC = -485633.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 248194.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318120.4027 EKtot = 78383.3011 EPtot = -396503.7039 BOND = 1366.4168 ANGLE = 3746.7687 DIHED = 5390.2574 1-4 NB = 1794.4157 1-4 EEL = 24327.3453 VDWAALS = 51568.7694 EELEC = -484697.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 248195.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318119.4384 EKtot = 78390.2280 EPtot = -396509.6665 BOND = 1374.5134 ANGLE = 3643.0783 DIHED = 5364.7776 1-4 NB = 1795.8925 1-4 EEL = 24306.9741 VDWAALS = 52728.5904 EELEC = -485723.4927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 248196.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318119.5324 EKtot = 78234.4697 EPtot = -396354.0021 BOND = 1436.0611 ANGLE = 3724.5861 DIHED = 5382.0491 1-4 NB = 1779.1022 1-4 EEL = 24347.0193 VDWAALS = 52081.5125 EELEC = -485104.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 248197.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318119.1556 EKtot = 78285.7163 EPtot = -396404.8719 BOND = 1431.6928 ANGLE = 3715.8639 DIHED = 5418.5336 1-4 NB = 1781.2435 1-4 EEL = 24343.1438 VDWAALS = 53052.5347 EELEC = -486147.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 248198.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318119.1089 EKtot = 78192.3758 EPtot = -396311.4847 BOND = 1352.6369 ANGLE = 3792.6031 DIHED = 5395.4013 1-4 NB = 1795.1501 1-4 EEL = 24344.2429 VDWAALS = 52395.6318 EELEC = -485387.1509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 248199.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318120.2449 EKtot = 78002.8931 EPtot = -396123.1380 BOND = 1403.8690 ANGLE = 3714.8600 DIHED = 5331.6171 1-4 NB = 1793.7007 1-4 EEL = 24375.7794 VDWAALS = 51866.2585 EELEC = -484609.2228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 248200.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318119.2695 EKtot = 78012.8956 EPtot = -396132.1651 BOND = 1387.5018 ANGLE = 3669.1959 DIHED = 5387.1026 1-4 NB = 1783.8936 1-4 EEL = 24346.1620 VDWAALS = 52415.4217 EELEC = -485121.4426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 248201.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318119.2013 EKtot = 77988.7141 EPtot = -396107.9153 BOND = 1408.2436 ANGLE = 3712.2085 DIHED = 5380.2294 1-4 NB = 1794.5775 1-4 EEL = 24358.2134 VDWAALS = 52747.1811 EELEC = -485508.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 248202.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318120.9692 EKtot = 78076.3833 EPtot = -396197.3526 BOND = 1363.0103 ANGLE = 3762.3500 DIHED = 5388.1881 1-4 NB = 1802.8390 1-4 EEL = 24321.7568 VDWAALS = 52413.4165 EELEC = -485248.9133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 248203.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318119.3021 EKtot = 77877.9920 EPtot = -395997.2940 BOND = 1391.5647 ANGLE = 3779.0841 DIHED = 5379.7829 1-4 NB = 1788.7421 1-4 EEL = 24297.9258 VDWAALS = 52844.2331 EELEC = -485478.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 248204.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318120.4720 EKtot = 78507.1199 EPtot = -396627.5919 BOND = 1402.8813 ANGLE = 3690.3219 DIHED = 5339.3768 1-4 NB = 1797.3869 1-4 EEL = 24379.5569 VDWAALS = 52099.9516 EELEC = -485337.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 248205.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318119.5716 EKtot = 78107.4248 EPtot = -396226.9963 BOND = 1406.4638 ANGLE = 3645.6321 DIHED = 5403.3908 1-4 NB = 1810.7434 1-4 EEL = 24342.5137 VDWAALS = 51758.4191 EELEC = -484594.1592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 248206.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318119.4453 EKtot = 78142.4067 EPtot = -396261.8520 BOND = 1451.3238 ANGLE = 3728.5345 DIHED = 5395.2074 1-4 NB = 1784.3736 1-4 EEL = 24290.6702 VDWAALS = 52546.9001 EELEC = -485458.8617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 248207.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318119.8472 EKtot = 77843.3249 EPtot = -395963.1721 BOND = 1395.4543 ANGLE = 3720.9448 DIHED = 5354.4487 1-4 NB = 1794.3540 1-4 EEL = 24343.2185 VDWAALS = 52257.7626 EELEC = -484829.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 248208.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318118.4035 EKtot = 78010.8296 EPtot = -396129.2331 BOND = 1439.0171 ANGLE = 3734.6462 DIHED = 5364.2814 1-4 NB = 1813.6767 1-4 EEL = 24301.6423 VDWAALS = 52892.4069 EELEC = -485674.9037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 248209.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318120.5489 EKtot = 78336.0476 EPtot = -396456.5965 BOND = 1387.8042 ANGLE = 3718.0805 DIHED = 5379.2322 1-4 NB = 1786.8017 1-4 EEL = 24232.7898 VDWAALS = 52402.6737 EELEC = -485363.9785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 248210.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318120.1382 EKtot = 78137.0649 EPtot = -396257.2031 BOND = 1423.1921 ANGLE = 3727.2425 DIHED = 5391.5708 1-4 NB = 1777.9899 1-4 EEL = 24309.3277 VDWAALS = 52518.3609 EELEC = -485404.8870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 248211.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318117.8349 EKtot = 78052.6203 EPtot = -396170.4552 BOND = 1421.8342 ANGLE = 3731.5028 DIHED = 5351.7567 1-4 NB = 1823.5773 1-4 EEL = 24354.3241 VDWAALS = 52397.7287 EELEC = -485251.1791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 248212.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318118.9109 EKtot = 78100.0326 EPtot = -396218.9435 BOND = 1397.7116 ANGLE = 3785.7868 DIHED = 5394.6538 1-4 NB = 1788.9025 1-4 EEL = 24359.1657 VDWAALS = 52411.4048 EELEC = -485356.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 248213.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318118.9252 EKtot = 78108.8861 EPtot = -396227.8113 BOND = 1426.5870 ANGLE = 3738.2335 DIHED = 5364.9462 1-4 NB = 1791.1385 1-4 EEL = 24405.5415 VDWAALS = 52327.2787 EELEC = -485281.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 248214.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318119.6992 EKtot = 78162.6321 EPtot = -396282.3313 BOND = 1370.5988 ANGLE = 3775.5216 DIHED = 5369.3523 1-4 NB = 1794.2461 1-4 EEL = 24406.9081 VDWAALS = 52076.5485 EELEC = -485075.5067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 248215.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318119.4127 EKtot = 78020.2912 EPtot = -396139.7039 BOND = 1442.0163 ANGLE = 3704.8890 DIHED = 5343.6404 1-4 NB = 1750.1054 1-4 EEL = 24288.2593 VDWAALS = 52566.0861 EELEC = -485234.7005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3207E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 248216.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318120.4382 EKtot = 78262.4299 EPtot = -396382.8681 BOND = 1436.3236 ANGLE = 3726.1845 DIHED = 5339.4479 1-4 NB = 1747.8144 1-4 EEL = 24379.5405 VDWAALS = 53298.7947 EELEC = -486310.9738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9750E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 248217.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318119.2121 EKtot = 78261.6932 EPtot = -396380.9053 BOND = 1395.8255 ANGLE = 3720.4665 DIHED = 5335.0061 1-4 NB = 1793.7761 1-4 EEL = 24368.1512 VDWAALS = 52700.5545 EELEC = -485694.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 248218.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318118.7658 EKtot = 77843.2395 EPtot = -395962.0052 BOND = 1434.1157 ANGLE = 3709.2848 DIHED = 5361.5117 1-4 NB = 1765.3049 1-4 EEL = 24340.9553 VDWAALS = 51853.6138 EELEC = -484426.7915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 248219.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318118.3906 EKtot = 78167.1583 EPtot = -396285.5488 BOND = 1410.6298 ANGLE = 3712.9260 DIHED = 5312.4380 1-4 NB = 1778.7099 1-4 EEL = 24381.0413 VDWAALS = 52666.5811 EELEC = -485547.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 248220.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318121.5220 EKtot = 78157.9943 EPtot = -396279.5163 BOND = 1384.1684 ANGLE = 3728.2629 DIHED = 5383.6174 1-4 NB = 1792.3599 1-4 EEL = 24348.6963 VDWAALS = 52242.8023 EELEC = -485159.4235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 248221.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318119.9228 EKtot = 78202.1366 EPtot = -396322.0594 BOND = 1381.9134 ANGLE = 3766.4991 DIHED = 5338.4770 1-4 NB = 1763.3977 1-4 EEL = 24293.1920 VDWAALS = 52272.9789 EELEC = -485138.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 248222.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318121.5186 EKtot = 78455.4472 EPtot = -396576.9659 BOND = 1386.0593 ANGLE = 3651.2192 DIHED = 5374.3983 1-4 NB = 1791.6199 1-4 EEL = 24380.8949 VDWAALS = 52345.6001 EELEC = -485506.7576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 248223.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318119.4621 EKtot = 77995.7750 EPtot = -396115.2372 BOND = 1354.4322 ANGLE = 3754.8126 DIHED = 5387.2570 1-4 NB = 1791.0764 1-4 EEL = 24339.4879 VDWAALS = 52620.6556 EELEC = -485362.9588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 248224.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318120.5201 EKtot = 78034.0497 EPtot = -396154.5698 BOND = 1341.4972 ANGLE = 3681.2741 DIHED = 5368.4062 1-4 NB = 1813.5725 1-4 EEL = 24366.4135 VDWAALS = 52361.7564 EELEC = -485087.4898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 248225.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318118.9957 EKtot = 77914.5886 EPtot = -396033.5842 BOND = 1412.1219 ANGLE = 3649.4897 DIHED = 5327.6516 1-4 NB = 1799.0812 1-4 EEL = 24363.0189 VDWAALS = 51867.9109 EELEC = -484452.8584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 248226.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318120.4756 EKtot = 78193.5570 EPtot = -396314.0326 BOND = 1395.4474 ANGLE = 3653.2045 DIHED = 5322.5770 1-4 NB = 1787.4257 1-4 EEL = 24375.2184 VDWAALS = 52107.0021 EELEC = -484954.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8771E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 248227.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318119.5650 EKtot = 77840.7491 EPtot = -395960.3141 BOND = 1405.3724 ANGLE = 3685.6466 DIHED = 5355.4563 1-4 NB = 1827.4285 1-4 EEL = 24451.6950 VDWAALS = 52631.5848 EELEC = -485317.4978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 248228.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318121.6740 EKtot = 78251.1322 EPtot = -396372.8062 BOND = 1413.2611 ANGLE = 3579.0123 DIHED = 5359.8340 1-4 NB = 1778.8297 1-4 EEL = 24375.6697 VDWAALS = 52658.5558 EELEC = -485537.9689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 248229.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318120.4271 EKtot = 78299.9704 EPtot = -396420.3975 BOND = 1351.1671 ANGLE = 3688.4001 DIHED = 5370.8974 1-4 NB = 1808.0363 1-4 EEL = 24342.7795 VDWAALS = 53040.6045 EELEC = -486022.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 248230.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318119.7392 EKtot = 78090.2157 EPtot = -396209.9549 BOND = 1405.9207 ANGLE = 3763.2165 DIHED = 5373.1173 1-4 NB = 1788.1118 1-4 EEL = 24296.3877 VDWAALS = 52147.9552 EELEC = -484984.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 248231.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318120.2355 EKtot = 78409.8938 EPtot = -396530.1293 BOND = 1403.9427 ANGLE = 3697.4069 DIHED = 5393.4638 1-4 NB = 1771.7122 1-4 EEL = 24399.2083 VDWAALS = 52968.1076 EELEC = -486163.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 248232.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318119.2107 EKtot = 78451.5130 EPtot = -396570.7237 BOND = 1422.0293 ANGLE = 3778.1944 DIHED = 5332.5246 1-4 NB = 1787.3842 1-4 EEL = 24319.1755 VDWAALS = 52435.3938 EELEC = -485645.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 248233.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318117.3517 EKtot = 78147.4246 EPtot = -396264.7762 BOND = 1424.6207 ANGLE = 3746.2841 DIHED = 5343.6774 1-4 NB = 1785.7649 1-4 EEL = 24369.4208 VDWAALS = 52203.3957 EELEC = -485137.9398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 248234.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318121.3657 EKtot = 78427.5960 EPtot = -396548.9616 BOND = 1392.4202 ANGLE = 3695.2696 DIHED = 5405.0166 1-4 NB = 1795.2425 1-4 EEL = 24316.6484 VDWAALS = 52009.0119 EELEC = -485162.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 248235.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318120.4365 EKtot = 78212.4606 EPtot = -396332.8971 BOND = 1457.2913 ANGLE = 3692.8743 DIHED = 5366.2063 1-4 NB = 1773.6991 1-4 EEL = 24381.7108 VDWAALS = 52364.7151 EELEC = -485369.3940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 248236.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318119.9788 EKtot = 78241.9511 EPtot = -396361.9299 BOND = 1397.0206 ANGLE = 3709.4164 DIHED = 5358.8412 1-4 NB = 1792.0403 1-4 EEL = 24299.3566 VDWAALS = 52096.4233 EELEC = -485015.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 248237.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318118.8277 EKtot = 78241.1719 EPtot = -396359.9996 BOND = 1438.8656 ANGLE = 3768.7060 DIHED = 5365.4019 1-4 NB = 1756.9167 1-4 EEL = 24320.6259 VDWAALS = 52558.4919 EELEC = -485569.0076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 248238.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318120.8799 EKtot = 78178.6078 EPtot = -396299.4877 BOND = 1427.3182 ANGLE = 3614.1350 DIHED = 5378.4029 1-4 NB = 1801.7790 1-4 EEL = 24353.6840 VDWAALS = 52164.8135 EELEC = -485039.6202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 248239.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318120.3038 EKtot = 78149.2825 EPtot = -396269.5863 BOND = 1388.5890 ANGLE = 3673.2175 DIHED = 5344.5527 1-4 NB = 1769.2391 1-4 EEL = 24299.5273 VDWAALS = 52418.5354 EELEC = -485163.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 248240.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318120.8607 EKtot = 78270.3758 EPtot = -396391.2365 BOND = 1408.6833 ANGLE = 3723.6547 DIHED = 5359.9038 1-4 NB = 1778.8871 1-4 EEL = 24335.1990 VDWAALS = 52347.9642 EELEC = -485345.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 248241.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318120.6919 EKtot = 78293.6992 EPtot = -396414.3911 BOND = 1382.6482 ANGLE = 3768.6734 DIHED = 5382.8910 1-4 NB = 1788.9684 1-4 EEL = 24366.5942 VDWAALS = 52225.8585 EELEC = -485330.0248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 248242.000 TEMP(K) = 300.08 PRESS = 0.0 Etot = -318120.1763 EKtot = 77719.6780 EPtot = -395839.8543 BOND = 1404.3680 ANGLE = 3756.2052 DIHED = 5331.9800 1-4 NB = 1784.2583 1-4 EEL = 24311.1458 VDWAALS = 52100.0643 EELEC = -484527.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 248243.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318121.9259 EKtot = 78188.4549 EPtot = -396310.3808 BOND = 1398.8076 ANGLE = 3731.7826 DIHED = 5401.0741 1-4 NB = 1780.7326 1-4 EEL = 24298.9411 VDWAALS = 52198.2016 EELEC = -485119.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 248244.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318120.5878 EKtot = 78295.0457 EPtot = -396415.6335 BOND = 1391.7788 ANGLE = 3705.6897 DIHED = 5329.5765 1-4 NB = 1803.3381 1-4 EEL = 24388.2733 VDWAALS = 51979.7099 EELEC = -485013.9997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 248245.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318121.2169 EKtot = 77858.3587 EPtot = -395979.5756 BOND = 1355.6857 ANGLE = 3734.7084 DIHED = 5363.4712 1-4 NB = 1792.6469 1-4 EEL = 24330.7651 VDWAALS = 52343.8433 EELEC = -484900.6961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 248246.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318121.1737 EKtot = 78239.6778 EPtot = -396360.8515 BOND = 1384.2968 ANGLE = 3748.7640 DIHED = 5362.8506 1-4 NB = 1773.4465 1-4 EEL = 24326.1544 VDWAALS = 52011.7751 EELEC = -484968.1389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 248247.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318121.7548 EKtot = 78212.4451 EPtot = -396334.1999 BOND = 1408.8220 ANGLE = 3720.0315 DIHED = 5407.3605 1-4 NB = 1775.5783 1-4 EEL = 24362.8755 VDWAALS = 52438.4946 EELEC = -485447.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 248248.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318118.7707 EKtot = 77772.6500 EPtot = -395891.4207 BOND = 1388.7434 ANGLE = 3746.4826 DIHED = 5381.4759 1-4 NB = 1783.5273 1-4 EEL = 24336.6320 VDWAALS = 52220.2944 EELEC = -484748.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 248249.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318121.0059 EKtot = 78341.5865 EPtot = -396462.5924 BOND = 1437.2547 ANGLE = 3732.2283 DIHED = 5347.1672 1-4 NB = 1798.9756 1-4 EEL = 24344.0468 VDWAALS = 52812.2803 EELEC = -485934.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 248250.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318119.5905 EKtot = 78199.5314 EPtot = -396319.1219 BOND = 1401.2242 ANGLE = 3771.2325 DIHED = 5378.5482 1-4 NB = 1779.2121 1-4 EEL = 24335.0296 VDWAALS = 52347.2364 EELEC = -485331.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4087E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 248251.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318120.7317 EKtot = 78187.8123 EPtot = -396308.5440 BOND = 1413.9405 ANGLE = 3715.6934 DIHED = 5393.4904 1-4 NB = 1765.3473 1-4 EEL = 24337.9420 VDWAALS = 52566.7302 EELEC = -485501.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 248252.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318120.1457 EKtot = 78309.2230 EPtot = -396429.3687 BOND = 1362.8726 ANGLE = 3730.6568 DIHED = 5393.1109 1-4 NB = 1774.3635 1-4 EEL = 24322.6207 VDWAALS = 52435.9113 EELEC = -485448.9046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 248253.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318121.3095 EKtot = 77931.9786 EPtot = -396053.2881 BOND = 1376.1240 ANGLE = 3664.2674 DIHED = 5377.9255 1-4 NB = 1790.9159 1-4 EEL = 24432.9000 VDWAALS = 52264.4801 EELEC = -484959.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 248254.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318120.1814 EKtot = 78329.0867 EPtot = -396449.2681 BOND = 1295.6948 ANGLE = 3691.2678 DIHED = 5393.9873 1-4 NB = 1800.6711 1-4 EEL = 24379.5263 VDWAALS = 52560.6364 EELEC = -485571.0518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 248255.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318120.1659 EKtot = 78127.8374 EPtot = -396248.0033 BOND = 1409.6818 ANGLE = 3616.4032 DIHED = 5392.8965 1-4 NB = 1792.9198 1-4 EEL = 24330.9659 VDWAALS = 52408.5107 EELEC = -485199.3813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 248256.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318118.8518 EKtot = 78089.8746 EPtot = -396208.7264 BOND = 1398.9093 ANGLE = 3672.9610 DIHED = 5389.3522 1-4 NB = 1797.5496 1-4 EEL = 24362.3131 VDWAALS = 52629.7465 EELEC = -485459.5582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 248257.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318119.8135 EKtot = 78107.2973 EPtot = -396227.1108 BOND = 1387.0239 ANGLE = 3709.8736 DIHED = 5365.4423 1-4 NB = 1774.1090 1-4 EEL = 24353.8504 VDWAALS = 52551.8931 EELEC = -485369.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 248258.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318121.4858 EKtot = 78088.2138 EPtot = -396209.6996 BOND = 1424.2109 ANGLE = 3618.4942 DIHED = 5345.0004 1-4 NB = 1804.1060 1-4 EEL = 24412.2868 VDWAALS = 52503.7944 EELEC = -485317.5923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 248259.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318119.2149 EKtot = 77983.6985 EPtot = -396102.9134 BOND = 1376.6003 ANGLE = 3731.4740 DIHED = 5318.3517 1-4 NB = 1774.4875 1-4 EEL = 24386.4023 VDWAALS = 52286.9616 EELEC = -484977.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 248260.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318119.2372 EKtot = 78127.0487 EPtot = -396246.2859 BOND = 1397.7188 ANGLE = 3643.7273 DIHED = 5349.2826 1-4 NB = 1822.8732 1-4 EEL = 24373.4690 VDWAALS = 52488.3502 EELEC = -485321.7071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 248261.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318118.8244 EKtot = 77845.2705 EPtot = -395964.0949 BOND = 1412.8989 ANGLE = 3700.8840 DIHED = 5390.8210 1-4 NB = 1804.8565 1-4 EEL = 24376.9280 VDWAALS = 52096.4942 EELEC = -484746.9775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 248262.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318121.9649 EKtot = 78506.7724 EPtot = -396628.7373 BOND = 1384.0259 ANGLE = 3670.2760 DIHED = 5343.9769 1-4 NB = 1793.5685 1-4 EEL = 24359.2793 VDWAALS = 52759.1605 EELEC = -485939.0244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7532E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 248263.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318118.3793 EKtot = 77983.7357 EPtot = -396102.1150 BOND = 1446.1569 ANGLE = 3767.6568 DIHED = 5372.4917 1-4 NB = 1757.0407 1-4 EEL = 24292.8941 VDWAALS = 52371.3529 EELEC = -485109.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 248264.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318119.6535 EKtot = 78015.3080 EPtot = -396134.9615 BOND = 1402.2642 ANGLE = 3729.4197 DIHED = 5363.8667 1-4 NB = 1776.1708 1-4 EEL = 24327.8948 VDWAALS = 51993.7624 EELEC = -484728.3400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 248265.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318120.4107 EKtot = 77997.3468 EPtot = -396117.7576 BOND = 1410.6658 ANGLE = 3754.1369 DIHED = 5352.4405 1-4 NB = 1767.9141 1-4 EEL = 24307.9134 VDWAALS = 52049.7608 EELEC = -484760.5891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 248266.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318119.4110 EKtot = 78148.9956 EPtot = -396268.4066 BOND = 1378.5776 ANGLE = 3791.2161 DIHED = 5356.3067 1-4 NB = 1781.5159 1-4 EEL = 24365.1323 VDWAALS = 52337.6245 EELEC = -485278.7798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 248267.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318121.8956 EKtot = 78333.9097 EPtot = -396455.8054 BOND = 1420.2483 ANGLE = 3655.9006 DIHED = 5361.8014 1-4 NB = 1794.9462 1-4 EEL = 24392.5846 VDWAALS = 52198.6454 EELEC = -485279.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 248268.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318121.0594 EKtot = 78445.3357 EPtot = -396566.3952 BOND = 1446.6711 ANGLE = 3620.9297 DIHED = 5367.4506 1-4 NB = 1802.4657 1-4 EEL = 24338.1658 VDWAALS = 52748.8008 EELEC = -485890.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 248269.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318120.1223 EKtot = 77904.5749 EPtot = -396024.6972 BOND = 1387.4266 ANGLE = 3740.8953 DIHED = 5407.1562 1-4 NB = 1797.0584 1-4 EEL = 24382.3242 VDWAALS = 52661.2302 EELEC = -485400.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9300E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 248270.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318120.9271 EKtot = 78271.6436 EPtot = -396392.5707 BOND = 1388.6920 ANGLE = 3672.5045 DIHED = 5368.4796 1-4 NB = 1765.6369 1-4 EEL = 24312.5335 VDWAALS = 52288.5883 EELEC = -485189.0055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 248271.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318120.2908 EKtot = 78013.1340 EPtot = -396133.4248 BOND = 1351.5828 ANGLE = 3719.3725 DIHED = 5368.4780 1-4 NB = 1796.7295 1-4 EEL = 24386.4924 VDWAALS = 53155.0945 EELEC = -485911.1745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 248272.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318120.0887 EKtot = 78298.5200 EPtot = -396418.6087 BOND = 1356.6260 ANGLE = 3742.0625 DIHED = 5393.1261 1-4 NB = 1802.9998 1-4 EEL = 24326.1152 VDWAALS = 52547.5626 EELEC = -485587.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 248273.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318119.7524 EKtot = 78028.9230 EPtot = -396148.6754 BOND = 1428.4435 ANGLE = 3780.8437 DIHED = 5383.6975 1-4 NB = 1779.5568 1-4 EEL = 24316.9610 VDWAALS = 52251.2430 EELEC = -485089.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 248274.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318120.2845 EKtot = 78207.3395 EPtot = -396327.6240 BOND = 1390.8716 ANGLE = 3763.7988 DIHED = 5370.4766 1-4 NB = 1783.9253 1-4 EEL = 24399.3087 VDWAALS = 52461.7933 EELEC = -485497.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 248275.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -318119.9034 EKtot = 78495.4312 EPtot = -396615.3345 BOND = 1400.9002 ANGLE = 3759.8713 DIHED = 5377.8337 1-4 NB = 1812.3161 1-4 EEL = 24378.6592 VDWAALS = 53136.2616 EELEC = -486481.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8331E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 248276.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318119.9129 EKtot = 78311.0448 EPtot = -396430.9577 BOND = 1352.9605 ANGLE = 3685.5791 DIHED = 5358.7775 1-4 NB = 1811.0242 1-4 EEL = 24446.2310 VDWAALS = 52619.0288 EELEC = -485704.5588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 248277.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318120.1159 EKtot = 78455.7104 EPtot = -396575.8262 BOND = 1421.7928 ANGLE = 3645.9274 DIHED = 5407.3121 1-4 NB = 1760.1995 1-4 EEL = 24361.2465 VDWAALS = 52285.1397 EELEC = -485457.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 248278.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318119.9452 EKtot = 78038.5953 EPtot = -396158.5405 BOND = 1348.3770 ANGLE = 3738.7615 DIHED = 5328.1704 1-4 NB = 1793.5672 1-4 EEL = 24433.6785 VDWAALS = 52627.4073 EELEC = -485428.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 248279.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318119.4241 EKtot = 78339.0662 EPtot = -396458.4903 BOND = 1393.6091 ANGLE = 3728.8631 DIHED = 5315.3494 1-4 NB = 1811.8784 1-4 EEL = 24383.1328 VDWAALS = 52421.4809 EELEC = -485512.8039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 248280.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318121.0907 EKtot = 78407.8964 EPtot = -396528.9870 BOND = 1415.2328 ANGLE = 3692.6131 DIHED = 5348.1652 1-4 NB = 1780.6612 1-4 EEL = 24307.7277 VDWAALS = 52873.9067 EELEC = -485947.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 248281.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318120.9937 EKtot = 78208.6661 EPtot = -396329.6598 BOND = 1363.8600 ANGLE = 3709.4599 DIHED = 5353.3465 1-4 NB = 1781.7085 1-4 EEL = 24294.1656 VDWAALS = 52400.2888 EELEC = -485232.4892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 248282.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318119.8971 EKtot = 77948.6205 EPtot = -396068.5176 BOND = 1368.9769 ANGLE = 3724.7972 DIHED = 5389.0857 1-4 NB = 1793.2405 1-4 EEL = 24408.1140 VDWAALS = 52476.0261 EELEC = -485228.7580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 248283.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318120.5460 EKtot = 78263.9263 EPtot = -396384.4723 BOND = 1413.1718 ANGLE = 3663.9020 DIHED = 5396.7039 1-4 NB = 1791.1395 1-4 EEL = 24368.3385 VDWAALS = 52479.1920 EELEC = -485496.9200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 248284.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318121.4244 EKtot = 78454.6593 EPtot = -396576.0836 BOND = 1360.4698 ANGLE = 3642.1946 DIHED = 5431.7222 1-4 NB = 1815.7228 1-4 EEL = 24383.4437 VDWAALS = 52278.4139 EELEC = -485488.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 248285.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318120.3917 EKtot = 78213.7611 EPtot = -396334.1528 BOND = 1406.9955 ANGLE = 3673.3349 DIHED = 5372.0193 1-4 NB = 1785.1020 1-4 EEL = 24367.3012 VDWAALS = 52686.6396 EELEC = -485625.5452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 248286.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318119.8846 EKtot = 77990.4797 EPtot = -396110.3643 BOND = 1476.8885 ANGLE = 3639.4781 DIHED = 5338.6330 1-4 NB = 1762.4775 1-4 EEL = 24411.0845 VDWAALS = 52324.8463 EELEC = -485063.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 248287.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318120.8760 EKtot = 78217.3617 EPtot = -396338.2378 BOND = 1373.9528 ANGLE = 3718.8558 DIHED = 5418.8065 1-4 NB = 1799.9620 1-4 EEL = 24376.6613 VDWAALS = 52370.9920 EELEC = -485397.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1599E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 248288.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318121.4131 EKtot = 78176.2815 EPtot = -396297.6946 BOND = 1357.1666 ANGLE = 3725.1282 DIHED = 5383.3415 1-4 NB = 1805.5457 1-4 EEL = 24346.7465 VDWAALS = 52604.8828 EELEC = -485520.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 248289.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318120.7445 EKtot = 78114.0229 EPtot = -396234.7674 BOND = 1353.6905 ANGLE = 3671.8026 DIHED = 5382.3970 1-4 NB = 1822.9981 1-4 EEL = 24427.9224 VDWAALS = 52166.5053 EELEC = -485060.0834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 248290.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318120.2422 EKtot = 78079.0686 EPtot = -396199.3108 BOND = 1370.4598 ANGLE = 3659.5679 DIHED = 5413.6113 1-4 NB = 1778.4882 1-4 EEL = 24354.0142 VDWAALS = 51952.7304 EELEC = -484728.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 248291.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318120.1069 EKtot = 78233.1723 EPtot = -396353.2792 BOND = 1339.4226 ANGLE = 3718.6910 DIHED = 5344.6810 1-4 NB = 1810.8060 1-4 EEL = 24372.6707 VDWAALS = 52881.1001 EELEC = -485820.6507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 248292.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318118.8619 EKtot = 78046.9813 EPtot = -396165.8432 BOND = 1377.1745 ANGLE = 3637.0727 DIHED = 5364.2516 1-4 NB = 1782.6999 1-4 EEL = 24392.8177 VDWAALS = 52417.5689 EELEC = -485137.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 248293.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318119.2036 EKtot = 77935.6502 EPtot = -396054.8538 BOND = 1320.6164 ANGLE = 3654.9621 DIHED = 5366.9656 1-4 NB = 1793.6387 1-4 EEL = 24367.5252 VDWAALS = 52015.6941 EELEC = -484574.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 248294.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318121.0381 EKtot = 78237.7831 EPtot = -396358.8212 BOND = 1346.1798 ANGLE = 3647.7459 DIHED = 5404.6685 1-4 NB = 1796.5534 1-4 EEL = 24376.0742 VDWAALS = 52092.4883 EELEC = -485022.5312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 248295.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318119.6146 EKtot = 78020.3532 EPtot = -396139.9678 BOND = 1367.3357 ANGLE = 3675.7570 DIHED = 5353.5046 1-4 NB = 1845.2156 1-4 EEL = 24436.3568 VDWAALS = 52381.2129 EELEC = -485199.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 248296.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318119.9553 EKtot = 78529.2034 EPtot = -396649.1587 BOND = 1385.1040 ANGLE = 3705.9522 DIHED = 5404.0798 1-4 NB = 1778.8146 1-4 EEL = 24264.4885 VDWAALS = 52215.9707 EELEC = -485403.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 248297.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318118.8237 EKtot = 78107.0962 EPtot = -396225.9198 BOND = 1397.2970 ANGLE = 3598.8767 DIHED = 5406.4492 1-4 NB = 1811.3102 1-4 EEL = 24389.8538 VDWAALS = 51590.3863 EELEC = -484420.0932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 248298.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318119.8437 EKtot = 78142.3774 EPtot = -396262.2211 BOND = 1359.7382 ANGLE = 3710.2604 DIHED = 5390.4726 1-4 NB = 1830.1284 1-4 EEL = 24397.7480 VDWAALS = 52859.1411 EELEC = -485809.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 248299.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318120.3532 EKtot = 77980.7875 EPtot = -396101.1407 BOND = 1370.1156 ANGLE = 3631.4007 DIHED = 5382.7225 1-4 NB = 1790.5991 1-4 EEL = 24453.1586 VDWAALS = 52214.5138 EELEC = -484943.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2769E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 248300.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318119.8696 EKtot = 77954.9821 EPtot = -396074.8517 BOND = 1377.9138 ANGLE = 3643.1359 DIHED = 5433.4432 1-4 NB = 1798.1483 1-4 EEL = 24440.8534 VDWAALS = 53014.2483 EELEC = -485782.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 248301.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318119.7281 EKtot = 78109.9830 EPtot = -396229.7111 BOND = 1331.3425 ANGLE = 3694.4121 DIHED = 5406.3044 1-4 NB = 1789.5589 1-4 EEL = 24366.3419 VDWAALS = 51973.6120 EELEC = -484791.2829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 248302.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318119.4936 EKtot = 78206.6353 EPtot = -396326.1290 BOND = 1325.7131 ANGLE = 3661.0017 DIHED = 5383.5918 1-4 NB = 1785.3785 1-4 EEL = 24403.3491 VDWAALS = 52477.2027 EELEC = -485362.3658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 248303.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318120.5824 EKtot = 78186.9021 EPtot = -396307.4845 BOND = 1357.4079 ANGLE = 3618.9336 DIHED = 5385.0896 1-4 NB = 1819.9653 1-4 EEL = 24422.1033 VDWAALS = 52396.4754 EELEC = -485307.4596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 248304.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318118.6727 EKtot = 77954.7402 EPtot = -396073.4129 BOND = 1404.8246 ANGLE = 3651.2371 DIHED = 5374.7056 1-4 NB = 1784.9953 1-4 EEL = 24404.3745 VDWAALS = 53059.5138 EELEC = -485753.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 248305.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318119.1783 EKtot = 78376.8887 EPtot = -396496.0670 BOND = 1375.0357 ANGLE = 3690.3775 DIHED = 5339.5103 1-4 NB = 1801.5139 1-4 EEL = 24377.4289 VDWAALS = 53376.7156 EELEC = -486456.6489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 248306.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318119.0792 EKtot = 78205.9056 EPtot = -396324.9848 BOND = 1407.7946 ANGLE = 3674.1080 DIHED = 5363.5688 1-4 NB = 1753.0465 1-4 EEL = 24307.8908 VDWAALS = 52197.3641 EELEC = -485028.7576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 248307.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318120.0619 EKtot = 77945.1482 EPtot = -396065.2101 BOND = 1447.6136 ANGLE = 3650.5257 DIHED = 5358.3345 1-4 NB = 1792.5166 1-4 EEL = 24387.7432 VDWAALS = 52294.8027 EELEC = -484996.7463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 248308.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318118.6455 EKtot = 78016.0902 EPtot = -396134.7358 BOND = 1362.7079 ANGLE = 3658.8079 DIHED = 5396.7587 1-4 NB = 1791.4348 1-4 EEL = 24395.1099 VDWAALS = 52913.6485 EELEC = -485653.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 248309.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318120.6975 EKtot = 78372.5351 EPtot = -396493.2326 BOND = 1390.8236 ANGLE = 3705.0440 DIHED = 5388.7955 1-4 NB = 1764.7499 1-4 EEL = 24325.6658 VDWAALS = 52751.7011 EELEC = -485820.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9329E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 248310.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318120.2747 EKtot = 78094.8524 EPtot = -396215.1271 BOND = 1366.3735 ANGLE = 3710.2728 DIHED = 5380.9764 1-4 NB = 1794.5342 1-4 EEL = 24362.7341 VDWAALS = 52556.7032 EELEC = -485386.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 248311.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318119.2279 EKtot = 77941.4176 EPtot = -396060.6455 BOND = 1457.3583 ANGLE = 3764.0502 DIHED = 5393.1738 1-4 NB = 1770.7843 1-4 EEL = 24397.1159 VDWAALS = 53331.7713 EELEC = -486174.8993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 248312.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318119.2887 EKtot = 77931.5055 EPtot = -396050.7942 BOND = 1443.4936 ANGLE = 3702.2288 DIHED = 5395.1025 1-4 NB = 1759.3404 1-4 EEL = 24363.4400 VDWAALS = 52333.6691 EELEC = -485048.0684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9890E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 248313.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318120.9804 EKtot = 78183.9688 EPtot = -396304.9492 BOND = 1433.4844 ANGLE = 3659.9604 DIHED = 5416.4202 1-4 NB = 1810.5598 1-4 EEL = 24431.3003 VDWAALS = 52495.9693 EELEC = -485552.6437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 248314.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318120.4519 EKtot = 78030.9369 EPtot = -396151.3889 BOND = 1435.5328 ANGLE = 3703.1229 DIHED = 5350.8640 1-4 NB = 1762.5176 1-4 EEL = 24335.4869 VDWAALS = 52526.2446 EELEC = -485265.1578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 248315.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318120.4616 EKtot = 78104.3249 EPtot = -396224.7866 BOND = 1480.4286 ANGLE = 3740.3802 DIHED = 5341.0170 1-4 NB = 1752.7819 1-4 EEL = 24345.2378 VDWAALS = 52673.9886 EELEC = -485558.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5774E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 248316.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318119.4926 EKtot = 78244.0609 EPtot = -396363.5536 BOND = 1432.1236 ANGLE = 3710.5339 DIHED = 5365.5109 1-4 NB = 1788.6194 1-4 EEL = 24387.2501 VDWAALS = 52244.6893 EELEC = -485292.2808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 248317.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318120.5737 EKtot = 77988.2119 EPtot = -396108.7856 BOND = 1369.2084 ANGLE = 3721.0607 DIHED = 5350.8301 1-4 NB = 1768.9385 1-4 EEL = 24377.2764 VDWAALS = 52259.6869 EELEC = -484955.7866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 248318.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318122.2105 EKtot = 78425.6929 EPtot = -396547.9033 BOND = 1359.5065 ANGLE = 3762.1309 DIHED = 5408.2696 1-4 NB = 1782.3174 1-4 EEL = 24409.5828 VDWAALS = 52634.5915 EELEC = -485904.3020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 248319.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318119.6610 EKtot = 78069.5024 EPtot = -396189.1634 BOND = 1378.7011 ANGLE = 3760.9581 DIHED = 5404.0818 1-4 NB = 1814.9223 1-4 EEL = 24381.8124 VDWAALS = 52248.7445 EELEC = -485178.3836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 248320.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318120.5232 EKtot = 78341.3661 EPtot = -396461.8893 BOND = 1416.3360 ANGLE = 3685.3969 DIHED = 5377.3682 1-4 NB = 1796.9226 1-4 EEL = 24410.3771 VDWAALS = 52633.6189 EELEC = -485781.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 248321.000 TEMP(K) = 299.56 PRESS = 0.0 Etot = -318120.0497 EKtot = 77584.7620 EPtot = -395704.8117 BOND = 1431.5508 ANGLE = 3796.3314 DIHED = 5426.0402 1-4 NB = 1805.7369 1-4 EEL = 24359.1201 VDWAALS = 52271.4855 EELEC = -484795.0765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3751E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 248322.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318120.2131 EKtot = 78121.3298 EPtot = -396241.5429 BOND = 1394.0681 ANGLE = 3742.4485 DIHED = 5387.1823 1-4 NB = 1781.9554 1-4 EEL = 24395.1880 VDWAALS = 52507.8262 EELEC = -485450.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 248323.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318119.4747 EKtot = 77893.8570 EPtot = -396013.3317 BOND = 1438.5389 ANGLE = 3717.7310 DIHED = 5383.5808 1-4 NB = 1776.6574 1-4 EEL = 24339.1204 VDWAALS = 52502.5071 EELEC = -485171.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 248324.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318119.7178 EKtot = 78126.1895 EPtot = -396245.9073 BOND = 1392.3273 ANGLE = 3730.6214 DIHED = 5404.1848 1-4 NB = 1777.6008 1-4 EEL = 24389.8877 VDWAALS = 52177.8261 EELEC = -485118.3553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 248325.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318121.2679 EKtot = 78379.6705 EPtot = -396500.9384 BOND = 1385.7323 ANGLE = 3667.5060 DIHED = 5323.1978 1-4 NB = 1777.5800 1-4 EEL = 24395.2031 VDWAALS = 52248.0897 EELEC = -485298.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 248326.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318120.7628 EKtot = 78252.0966 EPtot = -396372.8593 BOND = 1399.3818 ANGLE = 3668.1799 DIHED = 5360.4085 1-4 NB = 1827.1887 1-4 EEL = 24444.1600 VDWAALS = 52317.5251 EELEC = -485389.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 248327.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318119.9523 EKtot = 78087.6561 EPtot = -396207.6084 BOND = 1370.6212 ANGLE = 3757.1091 DIHED = 5346.8095 1-4 NB = 1784.4966 1-4 EEL = 24364.0410 VDWAALS = 52160.2382 EELEC = -484990.9239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 248328.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318119.5035 EKtot = 78092.5202 EPtot = -396212.0237 BOND = 1414.3946 ANGLE = 3680.8740 DIHED = 5379.4174 1-4 NB = 1800.2216 1-4 EEL = 24361.8801 VDWAALS = 52923.2047 EELEC = -485772.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 248329.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318120.7502 EKtot = 78122.8233 EPtot = -396243.5734 BOND = 1374.5869 ANGLE = 3772.4672 DIHED = 5380.3028 1-4 NB = 1794.4325 1-4 EEL = 24328.3516 VDWAALS = 52668.2345 EELEC = -485561.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 248330.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318121.0152 EKtot = 78259.0460 EPtot = -396380.0611 BOND = 1365.8384 ANGLE = 3702.2843 DIHED = 5406.0900 1-4 NB = 1810.4346 1-4 EEL = 24399.7414 VDWAALS = 52060.6675 EELEC = -485125.1173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5474E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 248331.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318121.1848 EKtot = 78251.1732 EPtot = -396372.3580 BOND = 1384.2908 ANGLE = 3721.9015 DIHED = 5393.6963 1-4 NB = 1793.6734 1-4 EEL = 24343.3551 VDWAALS = 51961.7623 EELEC = -484971.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 248332.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318120.6948 EKtot = 78236.3900 EPtot = -396357.0849 BOND = 1452.3730 ANGLE = 3779.9759 DIHED = 5337.8803 1-4 NB = 1731.5082 1-4 EEL = 24270.8981 VDWAALS = 52240.4990 EELEC = -485170.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 248333.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318119.5805 EKtot = 78049.7447 EPtot = -396169.3252 BOND = 1416.1658 ANGLE = 3803.0691 DIHED = 5386.6620 1-4 NB = 1763.8129 1-4 EEL = 24289.0917 VDWAALS = 52174.1478 EELEC = -485002.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 248334.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318119.6937 EKtot = 78100.3049 EPtot = -396219.9986 BOND = 1350.3658 ANGLE = 3767.3348 DIHED = 5402.6469 1-4 NB = 1796.7624 1-4 EEL = 24365.5793 VDWAALS = 51992.4680 EELEC = -484895.1558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 248335.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318120.7944 EKtot = 78215.5958 EPtot = -396336.3902 BOND = 1421.6591 ANGLE = 3682.1863 DIHED = 5369.4854 1-4 NB = 1785.9072 1-4 EEL = 24350.6488 VDWAALS = 52810.5065 EELEC = -485756.7835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 248336.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318120.4230 EKtot = 77959.7172 EPtot = -396080.1402 BOND = 1449.3955 ANGLE = 3673.5349 DIHED = 5391.3423 1-4 NB = 1770.3535 1-4 EEL = 24463.3291 VDWAALS = 52083.9228 EELEC = -484912.0184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 248337.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318120.0133 EKtot = 78034.3222 EPtot = -396154.3354 BOND = 1406.1302 ANGLE = 3683.0627 DIHED = 5372.9687 1-4 NB = 1797.5276 1-4 EEL = 24384.7546 VDWAALS = 52756.1347 EELEC = -485554.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 248338.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318120.8122 EKtot = 78223.6539 EPtot = -396344.4661 BOND = 1377.5036 ANGLE = 3747.8720 DIHED = 5353.0027 1-4 NB = 1810.7477 1-4 EEL = 24417.4457 VDWAALS = 52949.2841 EELEC = -486000.3220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 248339.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318121.3759 EKtot = 78287.3435 EPtot = -396408.7195 BOND = 1384.7358 ANGLE = 3690.1029 DIHED = 5424.3129 1-4 NB = 1758.1025 1-4 EEL = 24347.4314 VDWAALS = 52300.6079 EELEC = -485314.0130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 248340.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318120.5136 EKtot = 78396.1481 EPtot = -396516.6618 BOND = 1359.9551 ANGLE = 3751.7819 DIHED = 5359.3350 1-4 NB = 1798.4209 1-4 EEL = 24430.8697 VDWAALS = 52634.0912 EELEC = -485851.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 248341.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318120.0094 EKtot = 78460.2620 EPtot = -396580.2714 BOND = 1373.9838 ANGLE = 3706.6500 DIHED = 5354.7287 1-4 NB = 1806.9612 1-4 EEL = 24404.9032 VDWAALS = 52390.0308 EELEC = -485617.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 248342.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318119.9624 EKtot = 78155.2100 EPtot = -396275.1724 BOND = 1426.2154 ANGLE = 3707.5544 DIHED = 5386.2997 1-4 NB = 1797.3341 1-4 EEL = 24457.5198 VDWAALS = 52189.0909 EELEC = -485239.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 248343.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318119.2485 EKtot = 78453.4061 EPtot = -396572.6546 BOND = 1406.0826 ANGLE = 3699.1049 DIHED = 5376.2078 1-4 NB = 1802.8379 1-4 EEL = 24277.6572 VDWAALS = 52315.0904 EELEC = -485449.6356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 248344.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318120.2258 EKtot = 78045.7455 EPtot = -396165.9713 BOND = 1389.5168 ANGLE = 3721.7434 DIHED = 5383.5382 1-4 NB = 1778.0710 1-4 EEL = 24366.3875 VDWAALS = 52592.2138 EELEC = -485397.4421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6851E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 248345.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318120.2599 EKtot = 78208.7759 EPtot = -396329.0358 BOND = 1402.6666 ANGLE = 3680.8071 DIHED = 5396.5157 1-4 NB = 1791.6197 1-4 EEL = 24343.4432 VDWAALS = 52079.1411 EELEC = -485023.2290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 248346.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318120.5498 EKtot = 78317.5889 EPtot = -396438.1387 BOND = 1377.6027 ANGLE = 3783.4148 DIHED = 5376.6283 1-4 NB = 1762.6273 1-4 EEL = 24285.7249 VDWAALS = 52791.9508 EELEC = -485816.0875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 248347.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318120.0597 EKtot = 78082.2269 EPtot = -396202.2866 BOND = 1376.2515 ANGLE = 3629.7623 DIHED = 5371.5913 1-4 NB = 1794.4467 1-4 EEL = 24395.2790 VDWAALS = 52304.6117 EELEC = -485074.2292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 248348.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318119.2806 EKtot = 78139.7110 EPtot = -396258.9916 BOND = 1403.2895 ANGLE = 3699.5411 DIHED = 5386.8564 1-4 NB = 1780.8992 1-4 EEL = 24321.4365 VDWAALS = 52327.8008 EELEC = -485178.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 248349.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318119.8141 EKtot = 78042.0166 EPtot = -396161.8307 BOND = 1353.0322 ANGLE = 3735.4505 DIHED = 5394.0854 1-4 NB = 1815.3683 1-4 EEL = 24363.2376 VDWAALS = 52558.8525 EELEC = -485381.8572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 248350.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318120.2061 EKtot = 78430.4407 EPtot = -396550.6469 BOND = 1409.2044 ANGLE = 3667.0128 DIHED = 5371.6225 1-4 NB = 1782.5633 1-4 EEL = 24377.2793 VDWAALS = 52911.4981 EELEC = -486069.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2661E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 248351.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318119.2568 EKtot = 78134.3815 EPtot = -396253.6383 BOND = 1368.9140 ANGLE = 3692.5209 DIHED = 5416.8286 1-4 NB = 1791.2436 1-4 EEL = 24383.1830 VDWAALS = 51875.2547 EELEC = -484781.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 248352.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -318118.3149 EKtot = 77659.5088 EPtot = -395777.8238 BOND = 1361.7880 ANGLE = 3730.8543 DIHED = 5390.8911 1-4 NB = 1760.8386 1-4 EEL = 24348.5533 VDWAALS = 52794.1774 EELEC = -485164.9264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 248353.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318118.7831 EKtot = 77933.7545 EPtot = -396052.5375 BOND = 1334.1444 ANGLE = 3765.2086 DIHED = 5390.0246 1-4 NB = 1781.8678 1-4 EEL = 24352.4883 VDWAALS = 52561.0693 EELEC = -485237.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 248354.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318119.8190 EKtot = 78001.2889 EPtot = -396121.1079 BOND = 1397.0201 ANGLE = 3752.8023 DIHED = 5359.8398 1-4 NB = 1796.1886 1-4 EEL = 24356.7243 VDWAALS = 52106.8536 EELEC = -484890.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 248355.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318121.2065 EKtot = 78170.2208 EPtot = -396291.4273 BOND = 1399.2202 ANGLE = 3743.1741 DIHED = 5307.8828 1-4 NB = 1779.9477 1-4 EEL = 24365.9021 VDWAALS = 52557.1783 EELEC = -485444.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 248356.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318120.9424 EKtot = 78384.0060 EPtot = -396504.9485 BOND = 1417.8834 ANGLE = 3706.7955 DIHED = 5375.9205 1-4 NB = 1777.3037 1-4 EEL = 24371.9118 VDWAALS = 52410.4479 EELEC = -485565.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 248357.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318121.0192 EKtot = 78116.8700 EPtot = -396237.8892 BOND = 1351.7823 ANGLE = 3640.7461 DIHED = 5369.8325 1-4 NB = 1812.7985 1-4 EEL = 24436.7303 VDWAALS = 52131.9152 EELEC = -484981.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 248358.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318120.4099 EKtot = 78115.9984 EPtot = -396236.4083 BOND = 1387.1383 ANGLE = 3633.7562 DIHED = 5384.0495 1-4 NB = 1812.4689 1-4 EEL = 24306.8311 VDWAALS = 52239.2598 EELEC = -484999.9121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9699E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 248359.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318118.5683 EKtot = 78096.9056 EPtot = -396215.4740 BOND = 1376.0087 ANGLE = 3712.2081 DIHED = 5388.5712 1-4 NB = 1810.9526 1-4 EEL = 24440.7999 VDWAALS = 52784.3737 EELEC = -485728.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 248360.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318119.4071 EKtot = 78235.0442 EPtot = -396354.4513 BOND = 1344.5127 ANGLE = 3722.2023 DIHED = 5373.0830 1-4 NB = 1788.9300 1-4 EEL = 24437.6933 VDWAALS = 52749.1097 EELEC = -485769.9823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 248361.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318121.0602 EKtot = 78036.6702 EPtot = -396157.7304 BOND = 1382.7717 ANGLE = 3654.4915 DIHED = 5357.2742 1-4 NB = 1798.0415 1-4 EEL = 24397.8658 VDWAALS = 52420.3519 EELEC = -485168.5270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 248362.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318119.3822 EKtot = 77992.0402 EPtot = -396111.4224 BOND = 1421.6157 ANGLE = 3760.8557 DIHED = 5363.8513 1-4 NB = 1755.3135 1-4 EEL = 24278.7170 VDWAALS = 52796.6580 EELEC = -485488.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6947E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 248363.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318120.5297 EKtot = 78377.2571 EPtot = -396497.7868 BOND = 1381.8507 ANGLE = 3672.3859 DIHED = 5386.6033 1-4 NB = 1795.6417 1-4 EEL = 24341.2789 VDWAALS = 52879.5694 EELEC = -485955.1167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 248364.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318120.6701 EKtot = 78070.7627 EPtot = -396191.4328 BOND = 1380.8329 ANGLE = 3703.8901 DIHED = 5335.1774 1-4 NB = 1789.1686 1-4 EEL = 24367.7416 VDWAALS = 52402.3729 EELEC = -485170.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 248365.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318119.3465 EKtot = 77921.7931 EPtot = -396041.1396 BOND = 1418.3826 ANGLE = 3738.4783 DIHED = 5337.7517 1-4 NB = 1766.6555 1-4 EEL = 24336.3528 VDWAALS = 52569.5352 EELEC = -485208.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 248366.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318118.9398 EKtot = 77803.4261 EPtot = -395922.3659 BOND = 1417.3029 ANGLE = 3775.4957 DIHED = 5409.0838 1-4 NB = 1786.6904 1-4 EEL = 24283.6035 VDWAALS = 52451.8668 EELEC = -485046.4090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 248367.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318119.9142 EKtot = 78074.5425 EPtot = -396194.4567 BOND = 1444.4753 ANGLE = 3708.7316 DIHED = 5372.8275 1-4 NB = 1796.7264 1-4 EEL = 24327.5576 VDWAALS = 52637.0571 EELEC = -485481.8322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5322E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 248368.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318119.3349 EKtot = 78309.3049 EPtot = -396428.6398 BOND = 1374.3318 ANGLE = 3701.7594 DIHED = 5382.8180 1-4 NB = 1794.4070 1-4 EEL = 24385.7606 VDWAALS = 53436.3308 EELEC = -486504.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 248369.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318118.6368 EKtot = 77774.2230 EPtot = -395892.8598 BOND = 1389.1231 ANGLE = 3750.0061 DIHED = 5390.6797 1-4 NB = 1788.9896 1-4 EEL = 24313.5016 VDWAALS = 52081.5644 EELEC = -484606.7243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 248370.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318118.5698 EKtot = 77824.8255 EPtot = -395943.3952 BOND = 1423.6101 ANGLE = 3687.2632 DIHED = 5372.6925 1-4 NB = 1782.9601 1-4 EEL = 24389.3075 VDWAALS = 52397.0068 EELEC = -484996.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 248371.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318118.3613 EKtot = 77809.8563 EPtot = -395928.2176 BOND = 1397.2072 ANGLE = 3783.6214 DIHED = 5407.9411 1-4 NB = 1775.7034 1-4 EEL = 24356.8082 VDWAALS = 52512.5746 EELEC = -485162.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 248372.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318120.1993 EKtot = 78077.4858 EPtot = -396197.6851 BOND = 1417.6558 ANGLE = 3647.6133 DIHED = 5392.6296 1-4 NB = 1779.9283 1-4 EEL = 24401.3324 VDWAALS = 51922.9842 EELEC = -484759.8287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 248373.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318120.1490 EKtot = 77957.3745 EPtot = -396077.5235 BOND = 1385.7852 ANGLE = 3647.2588 DIHED = 5395.4301 1-4 NB = 1804.4244 1-4 EEL = 24443.4304 VDWAALS = 51538.5285 EELEC = -484292.3810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 248374.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318120.3577 EKtot = 77992.4104 EPtot = -396112.7681 BOND = 1423.2837 ANGLE = 3764.5597 DIHED = 5396.5857 1-4 NB = 1767.0566 1-4 EEL = 24333.5594 VDWAALS = 52762.9768 EELEC = -485560.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 248375.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318121.0723 EKtot = 78440.5227 EPtot = -396561.5950 BOND = 1374.0723 ANGLE = 3677.1901 DIHED = 5379.7403 1-4 NB = 1806.0588 1-4 EEL = 24328.8032 VDWAALS = 52412.2389 EELEC = -485539.6987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7349E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 248376.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318120.2650 EKtot = 78362.7370 EPtot = -396483.0020 BOND = 1396.6365 ANGLE = 3769.3213 DIHED = 5360.1727 1-4 NB = 1772.7617 1-4 EEL = 24362.9189 VDWAALS = 52763.1572 EELEC = -485907.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 248377.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318119.5878 EKtot = 78029.7862 EPtot = -396149.3740 BOND = 1394.1909 ANGLE = 3742.7585 DIHED = 5349.4982 1-4 NB = 1774.0084 1-4 EEL = 24342.9132 VDWAALS = 52134.3446 EELEC = -484887.0878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 248378.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318119.7045 EKtot = 78037.9017 EPtot = -396157.6061 BOND = 1334.7959 ANGLE = 3732.2898 DIHED = 5354.3019 1-4 NB = 1790.6717 1-4 EEL = 24424.4613 VDWAALS = 52786.5664 EELEC = -485580.6931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 248379.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318120.4257 EKtot = 78007.1833 EPtot = -396127.6090 BOND = 1417.9668 ANGLE = 3746.0523 DIHED = 5340.3700 1-4 NB = 1763.4728 1-4 EEL = 24273.4820 VDWAALS = 52749.9374 EELEC = -485418.8903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 248380.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318122.5688 EKtot = 78086.8520 EPtot = -396209.4209 BOND = 1429.7308 ANGLE = 3629.9035 DIHED = 5400.6333 1-4 NB = 1799.5539 1-4 EEL = 24439.3311 VDWAALS = 52553.5458 EELEC = -485462.1192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 248381.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318122.3383 EKtot = 78165.3576 EPtot = -396287.6959 BOND = 1405.1386 ANGLE = 3680.9449 DIHED = 5379.9483 1-4 NB = 1776.4324 1-4 EEL = 24361.4710 VDWAALS = 52086.3903 EELEC = -484978.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 248382.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318120.4448 EKtot = 78129.6855 EPtot = -396250.1303 BOND = 1410.4431 ANGLE = 3714.0297 DIHED = 5354.5412 1-4 NB = 1793.6768 1-4 EEL = 24358.1242 VDWAALS = 52677.9787 EELEC = -485558.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 248383.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318120.2674 EKtot = 78005.3219 EPtot = -396125.5894 BOND = 1453.3979 ANGLE = 3692.2173 DIHED = 5351.5463 1-4 NB = 1804.6989 1-4 EEL = 24382.1471 VDWAALS = 52496.1927 EELEC = -485305.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5737E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 248384.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318120.7557 EKtot = 77974.7049 EPtot = -396095.4606 BOND = 1407.8391 ANGLE = 3671.2887 DIHED = 5376.4385 1-4 NB = 1796.4339 1-4 EEL = 24363.2328 VDWAALS = 52375.7966 EELEC = -485086.4902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 248385.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318120.9946 EKtot = 78306.2142 EPtot = -396427.2088 BOND = 1435.9952 ANGLE = 3721.1025 DIHED = 5389.2027 1-4 NB = 1781.3714 1-4 EEL = 24293.3024 VDWAALS = 52063.4904 EELEC = -485111.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 248386.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318118.5340 EKtot = 77739.0656 EPtot = -395857.5995 BOND = 1387.6484 ANGLE = 3744.4959 DIHED = 5379.9655 1-4 NB = 1758.1242 1-4 EEL = 24319.7393 VDWAALS = 52331.8491 EELEC = -484779.4219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 248387.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318120.5227 EKtot = 78120.9072 EPtot = -396241.4299 BOND = 1375.0152 ANGLE = 3752.6625 DIHED = 5370.2109 1-4 NB = 1771.8202 1-4 EEL = 24347.5422 VDWAALS = 51855.7140 EELEC = -484714.3949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 248388.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318120.6254 EKtot = 78473.1118 EPtot = -396593.7371 BOND = 1399.4620 ANGLE = 3705.8209 DIHED = 5341.8648 1-4 NB = 1808.5872 1-4 EEL = 24343.7931 VDWAALS = 52545.5231 EELEC = -485738.7883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 248389.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318119.3842 EKtot = 77978.5447 EPtot = -396097.9289 BOND = 1393.2635 ANGLE = 3692.8158 DIHED = 5334.8576 1-4 NB = 1799.3248 1-4 EEL = 24347.0089 VDWAALS = 52838.7276 EELEC = -485503.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 248390.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318121.1338 EKtot = 78474.9518 EPtot = -396596.0856 BOND = 1375.6777 ANGLE = 3650.9024 DIHED = 5415.8186 1-4 NB = 1795.1726 1-4 EEL = 24416.2677 VDWAALS = 52743.7699 EELEC = -485993.6944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 248391.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318119.7065 EKtot = 77944.3690 EPtot = -396064.0755 BOND = 1360.2114 ANGLE = 3664.7141 DIHED = 5399.9435 1-4 NB = 1823.5014 1-4 EEL = 24408.7049 VDWAALS = 52532.8581 EELEC = -485254.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6250E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 248392.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318120.0811 EKtot = 77785.1694 EPtot = -395905.2506 BOND = 1469.2542 ANGLE = 3693.2569 DIHED = 5362.7521 1-4 NB = 1776.6024 1-4 EEL = 24299.2858 VDWAALS = 52187.9842 EELEC = -484694.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 248393.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318118.7769 EKtot = 77868.0912 EPtot = -395986.8681 BOND = 1419.6771 ANGLE = 3766.4855 DIHED = 5355.0796 1-4 NB = 1813.5972 1-4 EEL = 24429.2683 VDWAALS = 52266.0179 EELEC = -485036.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 248394.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318119.6839 EKtot = 78044.6965 EPtot = -396164.3804 BOND = 1351.3019 ANGLE = 3751.1481 DIHED = 5390.7291 1-4 NB = 1788.1158 1-4 EEL = 24340.5231 VDWAALS = 52612.0899 EELEC = -485398.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 248395.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318119.2568 EKtot = 78208.5184 EPtot = -396327.7752 BOND = 1373.4286 ANGLE = 3764.0418 DIHED = 5367.0624 1-4 NB = 1797.6244 1-4 EEL = 24356.4324 VDWAALS = 52103.4729 EELEC = -485089.8377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 248396.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318118.4187 EKtot = 78009.3601 EPtot = -396127.7789 BOND = 1443.0936 ANGLE = 3790.2249 DIHED = 5382.1075 1-4 NB = 1778.0873 1-4 EEL = 24326.5897 VDWAALS = 52407.8427 EELEC = -485255.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 248397.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318118.5115 EKtot = 78004.2337 EPtot = -396122.7451 BOND = 1394.3215 ANGLE = 3795.3433 DIHED = 5371.9282 1-4 NB = 1787.3282 1-4 EEL = 24297.2649 VDWAALS = 52635.3076 EELEC = -485404.2388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 248398.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318120.3430 EKtot = 78183.7637 EPtot = -396304.1067 BOND = 1380.7131 ANGLE = 3729.0402 DIHED = 5362.6294 1-4 NB = 1793.3014 1-4 EEL = 24399.0036 VDWAALS = 52566.1513 EELEC = -485534.9457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 248399.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318119.7957 EKtot = 77988.2336 EPtot = -396108.0293 BOND = 1377.0685 ANGLE = 3717.9335 DIHED = 5360.1017 1-4 NB = 1797.4939 1-4 EEL = 24403.7409 VDWAALS = 52366.6239 EELEC = -485130.9916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 248400.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318120.3473 EKtot = 77914.9883 EPtot = -396035.3356 BOND = 1356.8763 ANGLE = 3738.9378 DIHED = 5373.3661 1-4 NB = 1800.0918 1-4 EEL = 24352.0818 VDWAALS = 52583.6963 EELEC = -485240.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 248401.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318119.6293 EKtot = 78208.6612 EPtot = -396328.2905 BOND = 1406.3523 ANGLE = 3776.8295 DIHED = 5386.2424 1-4 NB = 1789.0242 1-4 EEL = 24407.7054 VDWAALS = 52067.5003 EELEC = -485161.9445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 248402.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318120.0486 EKtot = 78287.8059 EPtot = -396407.8544 BOND = 1415.9074 ANGLE = 3662.4942 DIHED = 5350.9708 1-4 NB = 1757.0692 1-4 EEL = 24337.1154 VDWAALS = 52847.1416 EELEC = -485778.5530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 248403.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318120.2905 EKtot = 78447.1334 EPtot = -396567.4239 BOND = 1418.0134 ANGLE = 3800.6644 DIHED = 5400.5500 1-4 NB = 1795.1622 1-4 EEL = 24342.0127 VDWAALS = 52292.3034 EELEC = -485616.1300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 248404.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318120.9861 EKtot = 78120.7432 EPtot = -396241.7292 BOND = 1366.5553 ANGLE = 3714.9059 DIHED = 5354.1587 1-4 NB = 1790.4186 1-4 EEL = 24436.7268 VDWAALS = 52366.9984 EELEC = -485271.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 248405.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318120.8066 EKtot = 78272.9741 EPtot = -396393.7808 BOND = 1360.5890 ANGLE = 3612.1380 DIHED = 5353.3844 1-4 NB = 1799.0336 1-4 EEL = 24378.6385 VDWAALS = 52725.8674 EELEC = -485623.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 248406.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318119.5916 EKtot = 78338.3575 EPtot = -396457.9491 BOND = 1396.1531 ANGLE = 3718.0484 DIHED = 5395.2089 1-4 NB = 1804.9004 1-4 EEL = 24353.1694 VDWAALS = 52643.2774 EELEC = -485768.7068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 248407.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318120.0858 EKtot = 77817.7915 EPtot = -395937.8774 BOND = 1465.2658 ANGLE = 3698.0091 DIHED = 5350.5916 1-4 NB = 1800.2206 1-4 EEL = 24330.2603 VDWAALS = 52530.1068 EELEC = -485112.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 248408.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318121.1545 EKtot = 78319.4692 EPtot = -396440.6237 BOND = 1379.0984 ANGLE = 3727.7449 DIHED = 5388.4383 1-4 NB = 1765.5398 1-4 EEL = 24268.1952 VDWAALS = 52001.9192 EELEC = -484971.5596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9908E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 248409.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318119.2716 EKtot = 78168.5876 EPtot = -396287.8592 BOND = 1433.2255 ANGLE = 3835.4949 DIHED = 5359.4603 1-4 NB = 1770.3201 1-4 EEL = 24264.1240 VDWAALS = 52578.6367 EELEC = -485529.1206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 248410.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318121.6136 EKtot = 78312.9958 EPtot = -396434.6093 BOND = 1404.4836 ANGLE = 3639.6814 DIHED = 5374.0669 1-4 NB = 1802.2782 1-4 EEL = 24376.5163 VDWAALS = 51927.9542 EELEC = -484959.5899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 248411.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318119.8109 EKtot = 78192.4081 EPtot = -396312.2190 BOND = 1399.2537 ANGLE = 3771.3102 DIHED = 5346.0251 1-4 NB = 1799.7015 1-4 EEL = 24417.1999 VDWAALS = 52708.5986 EELEC = -485754.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 248412.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.4293 EKtot = 78022.2614 EPtot = -396142.6907 BOND = 1421.6817 ANGLE = 3758.8756 DIHED = 5349.2372 1-4 NB = 1792.2474 1-4 EEL = 24281.2644 VDWAALS = 51937.2585 EELEC = -484683.2554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 248413.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318121.5749 EKtot = 78310.9469 EPtot = -396432.5218 BOND = 1384.4992 ANGLE = 3750.2598 DIHED = 5372.5455 1-4 NB = 1795.1420 1-4 EEL = 24357.8294 VDWAALS = 52185.9166 EELEC = -485278.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 248414.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318119.0206 EKtot = 78285.4491 EPtot = -396404.4696 BOND = 1389.8710 ANGLE = 3769.4547 DIHED = 5333.7782 1-4 NB = 1800.6137 1-4 EEL = 24344.6204 VDWAALS = 52597.9022 EELEC = -485640.7098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 248415.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318120.7596 EKtot = 78232.6089 EPtot = -396353.3685 BOND = 1391.2026 ANGLE = 3808.7212 DIHED = 5366.1216 1-4 NB = 1779.6598 1-4 EEL = 24319.1607 VDWAALS = 52263.1001 EELEC = -485281.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 248416.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318119.3782 EKtot = 77951.8686 EPtot = -396071.2468 BOND = 1407.6185 ANGLE = 3786.8198 DIHED = 5378.7692 1-4 NB = 1779.6147 1-4 EEL = 24327.4297 VDWAALS = 52550.2436 EELEC = -485301.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 248417.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318119.1607 EKtot = 77833.6779 EPtot = -395952.8386 BOND = 1431.9756 ANGLE = 3720.9113 DIHED = 5409.8999 1-4 NB = 1791.2631 1-4 EEL = 24398.2576 VDWAALS = 52642.6577 EELEC = -485347.8037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 248418.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318119.8499 EKtot = 77780.9604 EPtot = -395900.8103 BOND = 1386.3430 ANGLE = 3822.2723 DIHED = 5399.8529 1-4 NB = 1776.6582 1-4 EEL = 24335.7431 VDWAALS = 52441.0566 EELEC = -485062.7365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 248419.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318120.9379 EKtot = 78146.8941 EPtot = -396267.8320 BOND = 1409.5182 ANGLE = 3672.2561 DIHED = 5392.7976 1-4 NB = 1805.2615 1-4 EEL = 24334.3110 VDWAALS = 52434.5485 EELEC = -485316.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 248420.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318119.0071 EKtot = 77960.4712 EPtot = -396079.4783 BOND = 1415.8506 ANGLE = 3769.4940 DIHED = 5387.1224 1-4 NB = 1798.7052 1-4 EEL = 24403.7986 VDWAALS = 52605.4776 EELEC = -485459.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 248421.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318119.8749 EKtot = 78344.2508 EPtot = -396464.1257 BOND = 1460.1855 ANGLE = 3688.5996 DIHED = 5384.8587 1-4 NB = 1790.7180 1-4 EEL = 24373.8919 VDWAALS = 51716.5384 EELEC = -484878.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 248422.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318119.8615 EKtot = 78062.0364 EPtot = -396181.8978 BOND = 1428.5939 ANGLE = 3779.8478 DIHED = 5409.0360 1-4 NB = 1829.1091 1-4 EEL = 24368.8193 VDWAALS = 52421.3150 EELEC = -485418.6189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 248423.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318121.9821 EKtot = 78244.4278 EPtot = -396366.4098 BOND = 1391.1651 ANGLE = 3794.9900 DIHED = 5366.9151 1-4 NB = 1798.5276 1-4 EEL = 24319.6654 VDWAALS = 52432.4826 EELEC = -485470.1556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8622E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 248424.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318120.5505 EKtot = 78162.3576 EPtot = -396282.9081 BOND = 1403.3248 ANGLE = 3772.4677 DIHED = 5388.9355 1-4 NB = 1769.7858 1-4 EEL = 24289.2476 VDWAALS = 52128.1158 EELEC = -485034.7852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 248425.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318118.0436 EKtot = 77930.2750 EPtot = -396048.3186 BOND = 1412.7264 ANGLE = 3765.0129 DIHED = 5377.5610 1-4 NB = 1796.0609 1-4 EEL = 24394.9132 VDWAALS = 52041.4241 EELEC = -484836.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 248426.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318120.0000 EKtot = 78268.9141 EPtot = -396388.9141 BOND = 1403.6434 ANGLE = 3749.7582 DIHED = 5395.3417 1-4 NB = 1792.3283 1-4 EEL = 24351.5298 VDWAALS = 52852.7845 EELEC = -485934.2999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 248427.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318120.1545 EKtot = 78206.2792 EPtot = -396326.4337 BOND = 1459.3554 ANGLE = 3735.1832 DIHED = 5399.0465 1-4 NB = 1760.6144 1-4 EEL = 24295.2631 VDWAALS = 52719.7468 EELEC = -485695.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 248428.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318118.6711 EKtot = 78368.5472 EPtot = -396487.2183 BOND = 1455.6185 ANGLE = 3739.0295 DIHED = 5398.9873 1-4 NB = 1791.4289 1-4 EEL = 24395.1507 VDWAALS = 52611.8853 EELEC = -485879.3186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 248429.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318120.4426 EKtot = 77989.5337 EPtot = -396109.9764 BOND = 1398.2623 ANGLE = 3701.0822 DIHED = 5407.4562 1-4 NB = 1800.1232 1-4 EEL = 24364.7207 VDWAALS = 52444.1778 EELEC = -485225.7988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 248430.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318121.1870 EKtot = 78266.1066 EPtot = -396387.2936 BOND = 1422.6500 ANGLE = 3774.4411 DIHED = 5366.0848 1-4 NB = 1774.2783 1-4 EEL = 24333.3069 VDWAALS = 52647.9755 EELEC = -485706.0302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 248431.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318122.4566 EKtot = 77950.2077 EPtot = -396072.6643 BOND = 1397.4392 ANGLE = 3715.5755 DIHED = 5386.1303 1-4 NB = 1774.0633 1-4 EEL = 24310.8227 VDWAALS = 52182.5462 EELEC = -484839.2416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 248432.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318120.6353 EKtot = 77897.3619 EPtot = -396017.9972 BOND = 1368.0731 ANGLE = 3767.9154 DIHED = 5377.3061 1-4 NB = 1772.1636 1-4 EEL = 24339.4384 VDWAALS = 52201.5685 EELEC = -484844.4623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 248433.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318120.5957 EKtot = 78305.5310 EPtot = -396426.1268 BOND = 1378.1807 ANGLE = 3741.8024 DIHED = 5386.7073 1-4 NB = 1784.0355 1-4 EEL = 24390.6819 VDWAALS = 52635.0673 EELEC = -485742.6019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 248434.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318120.2969 EKtot = 78051.9673 EPtot = -396172.2642 BOND = 1438.9901 ANGLE = 3756.4090 DIHED = 5353.0341 1-4 NB = 1785.6794 1-4 EEL = 24381.3407 VDWAALS = 52263.0746 EELEC = -485150.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7013E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 248435.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.1958 EKtot = 78021.9996 EPtot = -396142.1955 BOND = 1397.7605 ANGLE = 3744.9786 DIHED = 5387.8035 1-4 NB = 1782.7516 1-4 EEL = 24350.8557 VDWAALS = 52607.7023 EELEC = -485414.0476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 248436.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318119.6448 EKtot = 77942.2527 EPtot = -396061.8975 BOND = 1442.8209 ANGLE = 3714.2973 DIHED = 5383.1290 1-4 NB = 1744.7134 1-4 EEL = 24360.6685 VDWAALS = 51590.8974 EELEC = -484298.4241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 248437.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318121.1128 EKtot = 78428.1754 EPtot = -396549.2881 BOND = 1407.3367 ANGLE = 3653.6588 DIHED = 5393.5986 1-4 NB = 1794.6195 1-4 EEL = 24413.3533 VDWAALS = 52917.1658 EELEC = -486129.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 248438.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318120.4591 EKtot = 78075.5949 EPtot = -396196.0540 BOND = 1439.7229 ANGLE = 3750.7263 DIHED = 5356.3495 1-4 NB = 1771.4509 1-4 EEL = 24330.5148 VDWAALS = 52525.0362 EELEC = -485369.8545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 248439.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318120.5426 EKtot = 78154.3054 EPtot = -396274.8481 BOND = 1355.0989 ANGLE = 3754.8544 DIHED = 5394.5825 1-4 NB = 1803.7856 1-4 EEL = 24342.0935 VDWAALS = 52364.1675 EELEC = -485289.4305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 248440.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318119.4537 EKtot = 77943.8531 EPtot = -396063.3067 BOND = 1406.8718 ANGLE = 3749.7184 DIHED = 5395.4765 1-4 NB = 1788.2381 1-4 EEL = 24374.4452 VDWAALS = 52757.2779 EELEC = -485535.3346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 248441.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318119.4799 EKtot = 78364.3218 EPtot = -396483.8017 BOND = 1356.7571 ANGLE = 3779.4619 DIHED = 5401.8253 1-4 NB = 1774.6584 1-4 EEL = 24391.9182 VDWAALS = 52677.0421 EELEC = -485865.4646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3309E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 248442.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318119.5902 EKtot = 78037.1540 EPtot = -396156.7442 BOND = 1413.2431 ANGLE = 3724.0372 DIHED = 5439.6935 1-4 NB = 1770.2721 1-4 EEL = 24383.7553 VDWAALS = 52645.9940 EELEC = -485533.7394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 248443.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -318122.0180 EKtot = 78466.0873 EPtot = -396588.1053 BOND = 1393.0094 ANGLE = 3755.8000 DIHED = 5365.0568 1-4 NB = 1807.4648 1-4 EEL = 24335.7357 VDWAALS = 52224.6923 EELEC = -485469.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 248444.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318121.2461 EKtot = 78084.4938 EPtot = -396205.7399 BOND = 1416.6059 ANGLE = 3709.4393 DIHED = 5386.5305 1-4 NB = 1762.1342 1-4 EEL = 24338.6888 VDWAALS = 52367.7815 EELEC = -485186.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 248445.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318119.9684 EKtot = 77888.4266 EPtot = -396008.3950 BOND = 1381.2741 ANGLE = 3708.1304 DIHED = 5371.8885 1-4 NB = 1805.9194 1-4 EEL = 24436.9189 VDWAALS = 52443.5270 EELEC = -485156.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 248446.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318119.1646 EKtot = 78198.2706 EPtot = -396317.4352 BOND = 1385.6739 ANGLE = 3631.2057 DIHED = 5374.0795 1-4 NB = 1787.9397 1-4 EEL = 24338.1789 VDWAALS = 51833.7334 EELEC = -484668.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 248447.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318121.9265 EKtot = 78003.2186 EPtot = -396125.1451 BOND = 1483.2240 ANGLE = 3674.7802 DIHED = 5398.2215 1-4 NB = 1799.8186 1-4 EEL = 24343.7247 VDWAALS = 52336.2422 EELEC = -485161.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5498E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 248448.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318119.9816 EKtot = 78207.6695 EPtot = -396327.6511 BOND = 1383.3920 ANGLE = 3665.1984 DIHED = 5399.7448 1-4 NB = 1828.7270 1-4 EEL = 24484.4545 VDWAALS = 52352.6137 EELEC = -485441.7814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 248449.000 TEMP(K) = 300.51 PRESS = 0.0 Etot = -318119.2122 EKtot = 77831.1975 EPtot = -395950.4097 BOND = 1436.3199 ANGLE = 3727.3541 DIHED = 5384.4991 1-4 NB = 1784.1795 1-4 EEL = 24347.9676 VDWAALS = 52843.3864 EELEC = -485474.1162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 248450.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318118.5513 EKtot = 77995.1835 EPtot = -396113.7348 BOND = 1377.7176 ANGLE = 3640.9521 DIHED = 5408.4340 1-4 NB = 1771.5995 1-4 EEL = 24389.4810 VDWAALS = 52518.7172 EELEC = -485220.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 248451.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318119.8216 EKtot = 78093.9741 EPtot = -396213.7957 BOND = 1383.4834 ANGLE = 3695.8495 DIHED = 5382.1815 1-4 NB = 1819.0065 1-4 EEL = 24399.0190 VDWAALS = 52231.4280 EELEC = -485124.7637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 248452.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318120.1513 EKtot = 77991.5096 EPtot = -396111.6609 BOND = 1383.9133 ANGLE = 3771.6717 DIHED = 5367.1327 1-4 NB = 1798.2069 1-4 EEL = 24358.5078 VDWAALS = 51779.5649 EELEC = -484570.6582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5294E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 248453.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318119.4096 EKtot = 78243.1920 EPtot = -396362.6016 BOND = 1401.5404 ANGLE = 3789.0062 DIHED = 5441.9749 1-4 NB = 1770.2464 1-4 EEL = 24312.8260 VDWAALS = 52664.8629 EELEC = -485743.0584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 248454.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318119.0214 EKtot = 78439.7972 EPtot = -396558.8186 BOND = 1360.8411 ANGLE = 3715.3667 DIHED = 5397.5559 1-4 NB = 1789.4220 1-4 EEL = 24332.1495 VDWAALS = 53052.6575 EELEC = -486206.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 248455.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318120.3939 EKtot = 78459.3478 EPtot = -396579.7417 BOND = 1360.5543 ANGLE = 3697.4154 DIHED = 5380.4407 1-4 NB = 1819.3384 1-4 EEL = 24414.0315 VDWAALS = 52506.5592 EELEC = -485758.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 248456.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318121.5281 EKtot = 78345.9067 EPtot = -396467.4348 BOND = 1427.9342 ANGLE = 3615.6346 DIHED = 5347.5412 1-4 NB = 1806.9169 1-4 EEL = 24397.1073 VDWAALS = 52055.1179 EELEC = -485117.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 248457.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318119.8779 EKtot = 78038.7408 EPtot = -396158.6187 BOND = 1399.7066 ANGLE = 3743.2213 DIHED = 5351.8723 1-4 NB = 1797.0237 1-4 EEL = 24350.4783 VDWAALS = 52187.4149 EELEC = -484988.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 248458.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318119.5097 EKtot = 78177.0127 EPtot = -396296.5224 BOND = 1374.4086 ANGLE = 3751.6002 DIHED = 5332.2635 1-4 NB = 1807.2038 1-4 EEL = 24399.0201 VDWAALS = 52173.7914 EELEC = -485134.8101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 248459.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318120.1788 EKtot = 77872.9570 EPtot = -395993.1359 BOND = 1417.8531 ANGLE = 3707.3256 DIHED = 5375.6570 1-4 NB = 1774.2771 1-4 EEL = 24317.5353 VDWAALS = 52127.3695 EELEC = -484713.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 248460.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318119.9677 EKtot = 78279.1364 EPtot = -396399.1041 BOND = 1386.7892 ANGLE = 3755.9466 DIHED = 5341.6303 1-4 NB = 1782.8653 1-4 EEL = 24310.6512 VDWAALS = 53264.6347 EELEC = -486241.6216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 248461.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318121.3619 EKtot = 77968.0127 EPtot = -396089.3746 BOND = 1373.4939 ANGLE = 3749.0595 DIHED = 5370.2781 1-4 NB = 1804.9906 1-4 EEL = 24334.1969 VDWAALS = 52235.6576 EELEC = -484957.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 248462.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318120.2968 EKtot = 78152.8408 EPtot = -396273.1376 BOND = 1430.6027 ANGLE = 3693.4763 DIHED = 5367.9787 1-4 NB = 1801.4756 1-4 EEL = 24415.6689 VDWAALS = 52666.1320 EELEC = -485648.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 248463.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318118.5502 EKtot = 78369.0513 EPtot = -396487.6015 BOND = 1415.3283 ANGLE = 3749.3268 DIHED = 5423.4115 1-4 NB = 1767.7791 1-4 EEL = 24379.4102 VDWAALS = 52712.3868 EELEC = -485935.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 248464.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318119.2957 EKtot = 78110.1553 EPtot = -396229.4510 BOND = 1398.7236 ANGLE = 3693.6465 DIHED = 5374.9095 1-4 NB = 1777.5544 1-4 EEL = 24348.0433 VDWAALS = 52767.1300 EELEC = -485589.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 248465.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318120.2992 EKtot = 78005.4652 EPtot = -396125.7643 BOND = 1391.5178 ANGLE = 3782.7210 DIHED = 5374.6180 1-4 NB = 1751.2955 1-4 EEL = 24360.0246 VDWAALS = 52564.6308 EELEC = -485350.5719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 248466.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318118.3796 EKtot = 77915.8925 EPtot = -396034.2721 BOND = 1432.5114 ANGLE = 3781.5614 DIHED = 5356.6150 1-4 NB = 1790.2777 1-4 EEL = 24357.7452 VDWAALS = 52357.2414 EELEC = -485110.2243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 248467.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318121.1386 EKtot = 78273.2180 EPtot = -396394.3567 BOND = 1439.6487 ANGLE = 3707.0559 DIHED = 5388.4643 1-4 NB = 1770.9819 1-4 EEL = 24331.5919 VDWAALS = 52718.4489 EELEC = -485750.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6783E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 248468.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318119.5587 EKtot = 78035.8981 EPtot = -396155.4567 BOND = 1393.5462 ANGLE = 3741.5243 DIHED = 5346.8671 1-4 NB = 1761.2733 1-4 EEL = 24317.5320 VDWAALS = 52416.1876 EELEC = -485132.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 248469.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318119.0655 EKtot = 78026.0412 EPtot = -396145.1067 BOND = 1397.3043 ANGLE = 3759.8991 DIHED = 5364.2499 1-4 NB = 1803.8425 1-4 EEL = 24440.9196 VDWAALS = 52451.1454 EELEC = -485362.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 248470.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318119.0825 EKtot = 78158.9269 EPtot = -396278.0094 BOND = 1416.7109 ANGLE = 3705.5928 DIHED = 5391.2899 1-4 NB = 1794.4167 1-4 EEL = 24363.2266 VDWAALS = 52460.7271 EELEC = -485409.9733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 248471.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318120.2252 EKtot = 78150.6523 EPtot = -396270.8775 BOND = 1379.7953 ANGLE = 3703.2564 DIHED = 5444.2934 1-4 NB = 1800.4401 1-4 EEL = 24337.6743 VDWAALS = 52856.6953 EELEC = -485793.0323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 248472.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318119.7143 EKtot = 77826.8300 EPtot = -395946.5443 BOND = 1401.9079 ANGLE = 3694.7967 DIHED = 5356.3841 1-4 NB = 1793.1425 1-4 EEL = 24355.3132 VDWAALS = 52450.3820 EELEC = -484998.4707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 248473.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318120.4373 EKtot = 78247.8304 EPtot = -396368.2677 BOND = 1356.6544 ANGLE = 3707.8244 DIHED = 5378.6182 1-4 NB = 1791.7455 1-4 EEL = 24292.9816 VDWAALS = 52532.8692 EELEC = -485428.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3393E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 248474.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318119.3617 EKtot = 78273.8186 EPtot = -396393.1803 BOND = 1378.6868 ANGLE = 3725.0364 DIHED = 5373.7040 1-4 NB = 1809.7259 1-4 EEL = 24375.5313 VDWAALS = 52411.6274 EELEC = -485467.4921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6691E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 248475.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318120.0090 EKtot = 78139.0065 EPtot = -396259.0155 BOND = 1423.7832 ANGLE = 3719.6471 DIHED = 5363.0589 1-4 NB = 1775.4717 1-4 EEL = 24293.3661 VDWAALS = 52786.5425 EELEC = -485620.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 248476.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318118.8068 EKtot = 77857.0369 EPtot = -395975.8437 BOND = 1372.2805 ANGLE = 3764.7922 DIHED = 5344.0861 1-4 NB = 1812.4278 1-4 EEL = 24428.5649 VDWAALS = 52195.6277 EELEC = -484893.6229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 248477.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318119.1766 EKtot = 78332.6357 EPtot = -396451.8123 BOND = 1386.0099 ANGLE = 3713.4789 DIHED = 5382.1541 1-4 NB = 1797.2866 1-4 EEL = 24391.2713 VDWAALS = 52128.0576 EELEC = -485250.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 248478.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318119.6632 EKtot = 78267.9663 EPtot = -396387.6295 BOND = 1396.9666 ANGLE = 3711.3092 DIHED = 5355.3154 1-4 NB = 1797.4657 1-4 EEL = 24365.4599 VDWAALS = 52231.0327 EELEC = -485245.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 248479.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318117.4229 EKtot = 77975.9311 EPtot = -396093.3540 BOND = 1453.2397 ANGLE = 3735.6207 DIHED = 5356.4862 1-4 NB = 1755.7920 1-4 EEL = 24305.4636 VDWAALS = 53117.2863 EELEC = -485817.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 248480.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318119.6106 EKtot = 78162.9379 EPtot = -396282.5485 BOND = 1381.6877 ANGLE = 3765.2588 DIHED = 5367.4896 1-4 NB = 1804.5168 1-4 EEL = 24340.1109 VDWAALS = 52305.4819 EELEC = -485247.0941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 248481.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318120.0346 EKtot = 78181.6026 EPtot = -396301.6372 BOND = 1404.2450 ANGLE = 3697.8203 DIHED = 5372.7748 1-4 NB = 1777.4567 1-4 EEL = 24393.8756 VDWAALS = 52300.0212 EELEC = -485247.8307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 248482.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318120.2636 EKtot = 78169.3483 EPtot = -396289.6120 BOND = 1435.6362 ANGLE = 3721.7105 DIHED = 5372.8752 1-4 NB = 1789.4860 1-4 EEL = 24405.5621 VDWAALS = 52365.5831 EELEC = -485380.4651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6144E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 248483.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318120.0111 EKtot = 78214.3222 EPtot = -396334.3334 BOND = 1450.5217 ANGLE = 3659.6228 DIHED = 5373.8462 1-4 NB = 1794.6937 1-4 EEL = 24346.6801 VDWAALS = 52517.6262 EELEC = -485477.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 248484.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318118.9219 EKtot = 78058.7572 EPtot = -396177.6792 BOND = 1346.9321 ANGLE = 3767.0120 DIHED = 5448.9811 1-4 NB = 1804.3007 1-4 EEL = 24434.0951 VDWAALS = 52151.5768 EELEC = -485130.5769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 248485.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318120.9639 EKtot = 78329.8452 EPtot = -396450.8091 BOND = 1429.3072 ANGLE = 3685.6269 DIHED = 5361.1777 1-4 NB = 1785.6096 1-4 EEL = 24415.7922 VDWAALS = 52449.6299 EELEC = -485577.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 248486.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318119.5202 EKtot = 78166.3325 EPtot = -396285.8527 BOND = 1409.5323 ANGLE = 3701.6852 DIHED = 5414.4221 1-4 NB = 1784.3813 1-4 EEL = 24287.9838 VDWAALS = 52074.3526 EELEC = -484958.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 248487.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318119.4859 EKtot = 78246.8907 EPtot = -396366.3766 BOND = 1465.7285 ANGLE = 3688.6346 DIHED = 5396.3641 1-4 NB = 1748.3689 1-4 EEL = 24307.8722 VDWAALS = 52887.1384 EELEC = -485860.4832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 248488.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318120.8699 EKtot = 77982.1460 EPtot = -396103.0160 BOND = 1459.1618 ANGLE = 3630.1522 DIHED = 5386.1692 1-4 NB = 1805.6686 1-4 EEL = 24342.1219 VDWAALS = 52297.9168 EELEC = -485024.2065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9590E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 248489.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318122.2885 EKtot = 78229.9165 EPtot = -396352.2050 BOND = 1328.8550 ANGLE = 3663.0625 DIHED = 5361.8922 1-4 NB = 1809.0405 1-4 EEL = 24367.7775 VDWAALS = 52179.6392 EELEC = -485062.4719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 248490.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318120.2865 EKtot = 77762.3619 EPtot = -395882.6485 BOND = 1379.7581 ANGLE = 3665.9475 DIHED = 5383.1832 1-4 NB = 1770.1234 1-4 EEL = 24394.4813 VDWAALS = 52334.2810 EELEC = -484810.4228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 248491.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318120.9232 EKtot = 78286.1355 EPtot = -396407.0586 BOND = 1377.9999 ANGLE = 3665.0253 DIHED = 5403.1467 1-4 NB = 1779.2626 1-4 EEL = 24374.2579 VDWAALS = 52535.4605 EELEC = -485542.2114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 248492.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318119.0236 EKtot = 78201.4411 EPtot = -396320.4647 BOND = 1386.4958 ANGLE = 3737.4294 DIHED = 5383.6165 1-4 NB = 1779.5488 1-4 EEL = 24319.2890 VDWAALS = 52482.1037 EELEC = -485408.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 248493.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318119.2997 EKtot = 78206.3596 EPtot = -396325.6593 BOND = 1401.6155 ANGLE = 3620.9563 DIHED = 5412.2295 1-4 NB = 1790.9486 1-4 EEL = 24390.0074 VDWAALS = 52627.6702 EELEC = -485569.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3260E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 248494.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318118.7018 EKtot = 78317.9748 EPtot = -396436.6766 BOND = 1386.4552 ANGLE = 3702.6997 DIHED = 5387.9433 1-4 NB = 1761.3016 1-4 EEL = 24275.0237 VDWAALS = 52456.7619 EELEC = -485406.8618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 248495.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318118.8979 EKtot = 77777.2689 EPtot = -395896.1669 BOND = 1387.5969 ANGLE = 3674.0780 DIHED = 5372.4365 1-4 NB = 1753.4527 1-4 EEL = 24379.6550 VDWAALS = 52023.3401 EELEC = -484486.7260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 248496.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318119.6560 EKtot = 78283.6805 EPtot = -396403.3365 BOND = 1316.8088 ANGLE = 3740.8846 DIHED = 5378.4005 1-4 NB = 1801.7908 1-4 EEL = 24399.8732 VDWAALS = 52500.1766 EELEC = -485541.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 248497.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318118.6177 EKtot = 78244.2026 EPtot = -396362.8204 BOND = 1334.6541 ANGLE = 3737.9154 DIHED = 5366.5752 1-4 NB = 1785.2218 1-4 EEL = 24408.2364 VDWAALS = 52202.5619 EELEC = -485197.9852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 248498.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318119.5868 EKtot = 78027.1059 EPtot = -396146.6927 BOND = 1359.8665 ANGLE = 3689.3753 DIHED = 5385.0632 1-4 NB = 1808.9043 1-4 EEL = 24391.1180 VDWAALS = 52256.9779 EELEC = -485037.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 248499.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318121.6221 EKtot = 78305.2634 EPtot = -396426.8855 BOND = 1403.0573 ANGLE = 3684.1730 DIHED = 5381.6075 1-4 NB = 1775.1972 1-4 EEL = 24330.8882 VDWAALS = 52737.4206 EELEC = -485739.2294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 248500.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318120.0486 EKtot = 77833.5833 EPtot = -395953.6319 BOND = 1348.0199 ANGLE = 3712.1962 DIHED = 5369.7864 1-4 NB = 1793.4318 1-4 EEL = 24361.0403 VDWAALS = 51965.7477 EELEC = -484503.8542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 248501.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318118.7114 EKtot = 78171.8240 EPtot = -396290.5354 BOND = 1379.0177 ANGLE = 3703.8536 DIHED = 5396.4246 1-4 NB = 1791.6623 1-4 EEL = 24386.1231 VDWAALS = 53063.7456 EELEC = -486011.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 248502.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318119.4505 EKtot = 78325.8831 EPtot = -396445.3336 BOND = 1390.6331 ANGLE = 3710.3262 DIHED = 5381.6839 1-4 NB = 1820.2821 1-4 EEL = 24357.6132 VDWAALS = 52496.2387 EELEC = -485602.1108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 248503.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318118.7578 EKtot = 78038.3410 EPtot = -396157.0988 BOND = 1430.3444 ANGLE = 3781.0195 DIHED = 5353.4164 1-4 NB = 1764.9866 1-4 EEL = 24322.5056 VDWAALS = 51883.8354 EELEC = -484693.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 248504.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318120.1913 EKtot = 78299.8115 EPtot = -396420.0029 BOND = 1373.2775 ANGLE = 3626.7042 DIHED = 5402.4679 1-4 NB = 1772.1340 1-4 EEL = 24383.7312 VDWAALS = 52666.1644 EELEC = -485644.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1666E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 248505.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318119.0454 EKtot = 78289.2573 EPtot = -396408.3027 BOND = 1360.8598 ANGLE = 3705.6993 DIHED = 5379.3456 1-4 NB = 1808.9700 1-4 EEL = 24436.9921 VDWAALS = 52522.8911 EELEC = -485623.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7922E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 248506.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318119.8974 EKtot = 78295.6046 EPtot = -396415.5020 BOND = 1422.7131 ANGLE = 3763.1616 DIHED = 5370.8078 1-4 NB = 1774.5197 1-4 EEL = 24299.3426 VDWAALS = 51769.5902 EELEC = -484815.6370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 248507.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318118.5777 EKtot = 77813.9340 EPtot = -395932.5116 BOND = 1383.8698 ANGLE = 3699.5664 DIHED = 5391.6481 1-4 NB = 1781.6289 1-4 EEL = 24387.2407 VDWAALS = 52309.1671 EELEC = -484885.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 248508.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -318118.0273 EKtot = 77809.0775 EPtot = -395927.1048 BOND = 1434.6862 ANGLE = 3652.7670 DIHED = 5428.6153 1-4 NB = 1789.2631 1-4 EEL = 24361.7768 VDWAALS = 52795.8055 EELEC = -485390.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 248509.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318119.2194 EKtot = 78108.3839 EPtot = -396227.6033 BOND = 1388.7366 ANGLE = 3655.3949 DIHED = 5377.2832 1-4 NB = 1804.0120 1-4 EEL = 24378.9575 VDWAALS = 52797.5049 EELEC = -485629.4925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6906E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 248510.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318119.4290 EKtot = 78028.4008 EPtot = -396147.8298 BOND = 1347.8141 ANGLE = 3664.3827 DIHED = 5379.3374 1-4 NB = 1783.9774 1-4 EEL = 24362.1008 VDWAALS = 52054.4494 EELEC = -484739.8916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 248511.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318121.0993 EKtot = 78029.0624 EPtot = -396150.1617 BOND = 1362.6610 ANGLE = 3649.5619 DIHED = 5360.8160 1-4 NB = 1799.2220 1-4 EEL = 24396.1760 VDWAALS = 52327.9060 EELEC = -485046.5046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 248512.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318118.9536 EKtot = 78278.1850 EPtot = -396397.1387 BOND = 1349.8071 ANGLE = 3688.9420 DIHED = 5319.0819 1-4 NB = 1785.1431 1-4 EEL = 24350.7706 VDWAALS = 52184.7926 EELEC = -485075.6759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 248513.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318119.1243 EKtot = 77895.6956 EPtot = -396014.8199 BOND = 1415.1666 ANGLE = 3651.5704 DIHED = 5385.2113 1-4 NB = 1768.9316 1-4 EEL = 24391.3488 VDWAALS = 52264.4590 EELEC = -484891.5075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 248514.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318118.9558 EKtot = 78099.2581 EPtot = -396218.2139 BOND = 1390.5127 ANGLE = 3678.5986 DIHED = 5402.3308 1-4 NB = 1772.7021 1-4 EEL = 24289.6501 VDWAALS = 52376.6957 EELEC = -485128.7040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 248515.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318118.6219 EKtot = 78141.6478 EPtot = -396260.2697 BOND = 1363.8345 ANGLE = 3759.2639 DIHED = 5410.5084 1-4 NB = 1799.8672 1-4 EEL = 24349.0654 VDWAALS = 53284.9710 EELEC = -486227.7801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 248516.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318119.9211 EKtot = 78290.3961 EPtot = -396410.3172 BOND = 1406.8595 ANGLE = 3708.0599 DIHED = 5410.4594 1-4 NB = 1790.5625 1-4 EEL = 24340.1572 VDWAALS = 53275.4330 EELEC = -486341.8487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 248517.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318120.0251 EKtot = 77993.4976 EPtot = -396113.5227 BOND = 1438.9653 ANGLE = 3696.8013 DIHED = 5355.5910 1-4 NB = 1774.7081 1-4 EEL = 24327.0151 VDWAALS = 52242.6374 EELEC = -484949.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 248518.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318120.3099 EKtot = 78268.3818 EPtot = -396388.6916 BOND = 1411.8244 ANGLE = 3692.0791 DIHED = 5360.6466 1-4 NB = 1820.7348 1-4 EEL = 24396.4388 VDWAALS = 52630.5930 EELEC = -485701.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 248519.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318119.7159 EKtot = 78205.7146 EPtot = -396325.4305 BOND = 1437.8219 ANGLE = 3696.3955 DIHED = 5408.9815 1-4 NB = 1794.4131 1-4 EEL = 24367.3086 VDWAALS = 52292.9389 EELEC = -485323.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 248520.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318120.2403 EKtot = 78102.1618 EPtot = -396222.4021 BOND = 1359.5578 ANGLE = 3673.1368 DIHED = 5379.4809 1-4 NB = 1779.5320 1-4 EEL = 24387.2965 VDWAALS = 52664.1916 EELEC = -485465.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 248521.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318118.8214 EKtot = 78167.4840 EPtot = -396286.3054 BOND = 1400.2358 ANGLE = 3707.8832 DIHED = 5403.0491 1-4 NB = 1778.9359 1-4 EEL = 24388.9816 VDWAALS = 52159.5224 EELEC = -485124.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 248522.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318118.4272 EKtot = 78218.9742 EPtot = -396337.4014 BOND = 1380.0577 ANGLE = 3707.7350 DIHED = 5432.6660 1-4 NB = 1801.2845 1-4 EEL = 24393.8992 VDWAALS = 52366.0864 EELEC = -485419.1303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 248523.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318119.8170 EKtot = 78121.7098 EPtot = -396241.5268 BOND = 1388.6376 ANGLE = 3672.4074 DIHED = 5371.8484 1-4 NB = 1801.4592 1-4 EEL = 24360.3456 VDWAALS = 52145.0144 EELEC = -484981.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7990E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 248524.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318120.0174 EKtot = 78430.1005 EPtot = -396550.1179 BOND = 1332.7208 ANGLE = 3666.3422 DIHED = 5384.8648 1-4 NB = 1782.3479 1-4 EEL = 24352.5312 VDWAALS = 53059.0082 EELEC = -486127.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 248525.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318120.8668 EKtot = 78283.7736 EPtot = -396404.6404 BOND = 1360.2459 ANGLE = 3644.7523 DIHED = 5399.1723 1-4 NB = 1787.9096 1-4 EEL = 24353.6077 VDWAALS = 52347.5035 EELEC = -485297.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4233E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 248526.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318119.2181 EKtot = 77937.6026 EPtot = -396056.8207 BOND = 1406.8143 ANGLE = 3656.4954 DIHED = 5344.4421 1-4 NB = 1813.9314 1-4 EEL = 24396.8879 VDWAALS = 52702.2723 EELEC = -485377.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 248527.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318118.6779 EKtot = 77804.6535 EPtot = -395923.3314 BOND = 1411.0255 ANGLE = 3748.9886 DIHED = 5388.9964 1-4 NB = 1804.8729 1-4 EEL = 24373.3209 VDWAALS = 51992.2338 EELEC = -484642.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 248528.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318119.3516 EKtot = 78230.2436 EPtot = -396349.5952 BOND = 1404.2698 ANGLE = 3694.4754 DIHED = 5412.1330 1-4 NB = 1754.8193 1-4 EEL = 24235.1319 VDWAALS = 52551.8996 EELEC = -485402.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 248529.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318119.1924 EKtot = 78176.1366 EPtot = -396295.3290 BOND = 1402.0532 ANGLE = 3655.2240 DIHED = 5360.5269 1-4 NB = 1813.4284 1-4 EEL = 24384.2159 VDWAALS = 52705.1855 EELEC = -485615.9630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5355E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 248530.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318118.7899 EKtot = 77780.0359 EPtot = -395898.8258 BOND = 1404.6456 ANGLE = 3686.7028 DIHED = 5372.0017 1-4 NB = 1751.4019 1-4 EEL = 24383.9438 VDWAALS = 52119.4294 EELEC = -484616.9510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 248531.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318119.8264 EKtot = 78453.3207 EPtot = -396573.1471 BOND = 1370.0798 ANGLE = 3740.9951 DIHED = 5357.6888 1-4 NB = 1781.9833 1-4 EEL = 24366.3298 VDWAALS = 52689.0427 EELEC = -485879.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 248532.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318121.1720 EKtot = 78382.4578 EPtot = -396503.6299 BOND = 1395.7376 ANGLE = 3692.1462 DIHED = 5374.8869 1-4 NB = 1784.8774 1-4 EEL = 24340.9441 VDWAALS = 52969.5552 EELEC = -486061.7772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 248533.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318118.8489 EKtot = 77953.4219 EPtot = -396072.2708 BOND = 1394.7200 ANGLE = 3772.3506 DIHED = 5371.6785 1-4 NB = 1814.9228 1-4 EEL = 24375.8715 VDWAALS = 52448.5183 EELEC = -485250.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 248534.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318118.8076 EKtot = 78264.6218 EPtot = -396383.4294 BOND = 1383.0730 ANGLE = 3746.9750 DIHED = 5394.1532 1-4 NB = 1823.1974 1-4 EEL = 24392.2204 VDWAALS = 51849.8415 EELEC = -484972.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 248535.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318121.9552 EKtot = 78243.4036 EPtot = -396365.3588 BOND = 1407.4825 ANGLE = 3697.4965 DIHED = 5427.9660 1-4 NB = 1790.9308 1-4 EEL = 24355.5120 VDWAALS = 52976.7145 EELEC = -486021.4611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2212E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 248536.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318120.1803 EKtot = 78127.0127 EPtot = -396247.1930 BOND = 1392.8736 ANGLE = 3737.0735 DIHED = 5379.7650 1-4 NB = 1806.1479 1-4 EEL = 24409.2209 VDWAALS = 52371.3505 EELEC = -485343.6244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8840E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 248537.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318120.5515 EKtot = 78357.3635 EPtot = -396477.9149 BOND = 1431.7485 ANGLE = 3739.2338 DIHED = 5398.5066 1-4 NB = 1783.4882 1-4 EEL = 24285.7389 VDWAALS = 52363.8455 EELEC = -485480.4765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 248538.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318119.7761 EKtot = 78251.7779 EPtot = -396371.5540 BOND = 1384.9108 ANGLE = 3746.2968 DIHED = 5403.8924 1-4 NB = 1792.7714 1-4 EEL = 24357.9349 VDWAALS = 52155.2081 EELEC = -485212.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 248539.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318119.4485 EKtot = 77988.3025 EPtot = -396107.7510 BOND = 1436.1700 ANGLE = 3738.7581 DIHED = 5393.5590 1-4 NB = 1777.5946 1-4 EEL = 24258.1982 VDWAALS = 52376.7755 EELEC = -485088.8064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 248540.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318118.9944 EKtot = 77850.1579 EPtot = -395969.1522 BOND = 1449.6216 ANGLE = 3786.0255 DIHED = 5369.4800 1-4 NB = 1787.6041 1-4 EEL = 24316.1539 VDWAALS = 52801.4638 EELEC = -485479.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 248541.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318120.4372 EKtot = 78223.8142 EPtot = -396344.2514 BOND = 1445.2108 ANGLE = 3713.1257 DIHED = 5375.0597 1-4 NB = 1781.6877 1-4 EEL = 24303.2525 VDWAALS = 52524.4969 EELEC = -485487.0847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9785E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 248542.000 TEMP(K) = 300.45 PRESS = 0.0 Etot = -318119.5054 EKtot = 77814.1224 EPtot = -395933.6278 BOND = 1415.6965 ANGLE = 3764.0361 DIHED = 5363.6594 1-4 NB = 1776.1318 1-4 EEL = 24377.4896 VDWAALS = 52415.2527 EELEC = -485045.8939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 248543.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318120.4275 EKtot = 78287.6069 EPtot = -396408.0344 BOND = 1417.0166 ANGLE = 3774.0855 DIHED = 5367.7273 1-4 NB = 1767.4325 1-4 EEL = 24251.6790 VDWAALS = 52356.7233 EELEC = -485342.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 248544.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318120.0820 EKtot = 78101.6864 EPtot = -396221.7684 BOND = 1416.5987 ANGLE = 3711.7134 DIHED = 5372.4183 1-4 NB = 1758.4965 1-4 EEL = 24376.0780 VDWAALS = 52314.3949 EELEC = -485171.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 248545.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318119.9727 EKtot = 78355.6600 EPtot = -396475.6327 BOND = 1418.6895 ANGLE = 3733.8060 DIHED = 5322.6560 1-4 NB = 1756.4300 1-4 EEL = 24342.0900 VDWAALS = 51922.6069 EELEC = -484971.9111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 248546.000 TEMP(K) = 300.09 PRESS = 0.0 Etot = -318120.3362 EKtot = 77721.6547 EPtot = -395841.9909 BOND = 1429.9535 ANGLE = 3783.8698 DIHED = 5388.8391 1-4 NB = 1794.1682 1-4 EEL = 24321.9847 VDWAALS = 52440.5946 EELEC = -485001.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 248547.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318119.7091 EKtot = 78025.1942 EPtot = -396144.9033 BOND = 1444.3551 ANGLE = 3735.0008 DIHED = 5337.5510 1-4 NB = 1802.1044 1-4 EEL = 24366.8631 VDWAALS = 52535.3330 EELEC = -485366.1106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 248548.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318120.1037 EKtot = 78095.1242 EPtot = -396215.2279 BOND = 1390.8510 ANGLE = 3713.7284 DIHED = 5429.7458 1-4 NB = 1820.7805 1-4 EEL = 24325.3442 VDWAALS = 51956.2797 EELEC = -484851.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9782E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 248549.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318118.8818 EKtot = 78053.0560 EPtot = -396171.9378 BOND = 1410.6368 ANGLE = 3794.4865 DIHED = 5419.5389 1-4 NB = 1775.3432 1-4 EEL = 24337.3398 VDWAALS = 52289.4544 EELEC = -485198.7374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 248550.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318119.6428 EKtot = 78109.3650 EPtot = -396229.0077 BOND = 1393.2262 ANGLE = 3766.5687 DIHED = 5366.7256 1-4 NB = 1756.9497 1-4 EEL = 24373.1418 VDWAALS = 52556.6929 EELEC = -485442.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 248551.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318119.1648 EKtot = 78242.0502 EPtot = -396361.2151 BOND = 1424.4503 ANGLE = 3746.2349 DIHED = 5354.7049 1-4 NB = 1775.5588 1-4 EEL = 24332.4418 VDWAALS = 52309.9026 EELEC = -485304.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9987E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 248552.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318119.9198 EKtot = 78087.2808 EPtot = -396207.2006 BOND = 1406.4522 ANGLE = 3715.3226 DIHED = 5357.4277 1-4 NB = 1775.5855 1-4 EEL = 24374.8183 VDWAALS = 52476.8434 EELEC = -485313.6503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3040E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 248553.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318120.1428 EKtot = 78121.1181 EPtot = -396241.2608 BOND = 1393.8149 ANGLE = 3729.0788 DIHED = 5387.9279 1-4 NB = 1760.7990 1-4 EEL = 24308.0956 VDWAALS = 52279.9045 EELEC = -485100.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 248554.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318119.3901 EKtot = 78172.6512 EPtot = -396292.0413 BOND = 1429.5085 ANGLE = 3736.2128 DIHED = 5384.8820 1-4 NB = 1750.2197 1-4 EEL = 24300.3246 VDWAALS = 53165.7479 EELEC = -486058.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7983E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 248555.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318119.3581 EKtot = 77946.4279 EPtot = -396065.7860 BOND = 1417.3846 ANGLE = 3726.8161 DIHED = 5353.7458 1-4 NB = 1768.9813 1-4 EEL = 24337.6874 VDWAALS = 52702.2610 EELEC = -485372.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 248556.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318119.7489 EKtot = 78433.1135 EPtot = -396552.8624 BOND = 1414.1729 ANGLE = 3665.3008 DIHED = 5410.4917 1-4 NB = 1795.9639 1-4 EEL = 24359.8368 VDWAALS = 52399.7710 EELEC = -485598.3995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 248557.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318118.9804 EKtot = 78065.1349 EPtot = -396184.1153 BOND = 1389.8772 ANGLE = 3691.0875 DIHED = 5378.4652 1-4 NB = 1775.9278 1-4 EEL = 24339.8550 VDWAALS = 52867.6160 EELEC = -485626.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 248558.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318118.2600 EKtot = 78352.9819 EPtot = -396471.2419 BOND = 1366.7727 ANGLE = 3764.3005 DIHED = 5378.3085 1-4 NB = 1801.5210 1-4 EEL = 24425.4892 VDWAALS = 52332.4437 EELEC = -485540.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 248559.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318118.2259 EKtot = 77919.5904 EPtot = -396037.8163 BOND = 1424.0145 ANGLE = 3771.4825 DIHED = 5317.0146 1-4 NB = 1754.5889 1-4 EEL = 24269.1281 VDWAALS = 51980.1076 EELEC = -484554.1525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 248560.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318119.0017 EKtot = 78033.2180 EPtot = -396152.2197 BOND = 1401.3261 ANGLE = 3735.6235 DIHED = 5370.5734 1-4 NB = 1768.8764 1-4 EEL = 24323.7169 VDWAALS = 52975.3891 EELEC = -485727.7252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 248561.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318117.9469 EKtot = 77996.8834 EPtot = -396114.8304 BOND = 1401.1851 ANGLE = 3641.2389 DIHED = 5382.4911 1-4 NB = 1783.7532 1-4 EEL = 24311.1301 VDWAALS = 52226.9006 EELEC = -484861.5293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 248562.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318120.2453 EKtot = 78297.3909 EPtot = -396417.6361 BOND = 1398.2205 ANGLE = 3672.9301 DIHED = 5372.7651 1-4 NB = 1770.1890 1-4 EEL = 24357.0697 VDWAALS = 52387.4091 EELEC = -485376.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3721E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 248563.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318118.1896 EKtot = 78156.6621 EPtot = -396274.8516 BOND = 1425.2055 ANGLE = 3715.5868 DIHED = 5388.2287 1-4 NB = 1785.1381 1-4 EEL = 24320.2027 VDWAALS = 52687.4425 EELEC = -485596.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 248564.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318118.5156 EKtot = 77861.8762 EPtot = -395980.3918 BOND = 1359.6591 ANGLE = 3692.0228 DIHED = 5374.3163 1-4 NB = 1775.9263 1-4 EEL = 24368.4867 VDWAALS = 52347.5818 EELEC = -484898.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 248565.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318119.3406 EKtot = 78091.5012 EPtot = -396210.8418 BOND = 1355.9125 ANGLE = 3691.7912 DIHED = 5400.5815 1-4 NB = 1748.4912 1-4 EEL = 24340.2450 VDWAALS = 52239.9096 EELEC = -484987.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 248566.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318119.2784 EKtot = 78006.5412 EPtot = -396125.8196 BOND = 1441.2013 ANGLE = 3622.4785 DIHED = 5354.6158 1-4 NB = 1778.2865 1-4 EEL = 24372.5213 VDWAALS = 52135.1592 EELEC = -484830.0822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 248567.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318117.3236 EKtot = 77885.1772 EPtot = -396002.5008 BOND = 1416.6730 ANGLE = 3729.7558 DIHED = 5383.9394 1-4 NB = 1798.8380 1-4 EEL = 24313.4415 VDWAALS = 52349.6552 EELEC = -484994.8036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 248568.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318119.5556 EKtot = 78170.7464 EPtot = -396290.3020 BOND = 1405.9208 ANGLE = 3731.6419 DIHED = 5391.0404 1-4 NB = 1726.1159 1-4 EEL = 24358.5755 VDWAALS = 52654.0200 EELEC = -485557.6165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 248569.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318120.2861 EKtot = 77892.8656 EPtot = -396013.1516 BOND = 1364.0608 ANGLE = 3737.9605 DIHED = 5361.9199 1-4 NB = 1793.0004 1-4 EEL = 24314.9084 VDWAALS = 52490.2925 EELEC = -485075.2942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 248570.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318118.2554 EKtot = 77981.1406 EPtot = -396099.3960 BOND = 1402.9354 ANGLE = 3659.5176 DIHED = 5452.1949 1-4 NB = 1752.4758 1-4 EEL = 24276.2437 VDWAALS = 52323.1324 EELEC = -484965.8958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6451E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 248571.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318119.0794 EKtot = 78176.9738 EPtot = -396296.0532 BOND = 1406.0738 ANGLE = 3706.5835 DIHED = 5381.7448 1-4 NB = 1797.1185 1-4 EEL = 24379.5360 VDWAALS = 52893.2114 EELEC = -485860.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 248572.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318119.0077 EKtot = 78046.2677 EPtot = -396165.2754 BOND = 1446.1330 ANGLE = 3696.6247 DIHED = 5359.3092 1-4 NB = 1766.5329 1-4 EEL = 24332.7696 VDWAALS = 52627.3275 EELEC = -485393.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 248573.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318118.3184 EKtot = 78135.5625 EPtot = -396253.8808 BOND = 1446.9880 ANGLE = 3714.0110 DIHED = 5342.9896 1-4 NB = 1757.9948 1-4 EEL = 24361.0863 VDWAALS = 52232.2301 EELEC = -485109.1806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 248574.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318118.6367 EKtot = 78255.1647 EPtot = -396373.8015 BOND = 1406.2367 ANGLE = 3717.9585 DIHED = 5370.3285 1-4 NB = 1780.8939 1-4 EEL = 24321.1702 VDWAALS = 52932.9271 EELEC = -485903.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9745E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 248575.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318118.6608 EKtot = 78118.8613 EPtot = -396237.5221 BOND = 1394.6077 ANGLE = 3784.5762 DIHED = 5393.7279 1-4 NB = 1812.7296 1-4 EEL = 24411.0245 VDWAALS = 53084.0676 EELEC = -486118.2556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3042E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 248576.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318118.4339 EKtot = 78014.8557 EPtot = -396133.2895 BOND = 1396.1649 ANGLE = 3729.3321 DIHED = 5340.5872 1-4 NB = 1789.6883 1-4 EEL = 24325.7218 VDWAALS = 53088.9554 EELEC = -485803.7393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 248577.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318119.9173 EKtot = 78273.9307 EPtot = -396393.8480 BOND = 1424.8145 ANGLE = 3785.5952 DIHED = 5403.4603 1-4 NB = 1780.4988 1-4 EEL = 24330.7541 VDWAALS = 52604.8227 EELEC = -485723.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 248578.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318120.4570 EKtot = 78472.3635 EPtot = -396592.8205 BOND = 1397.3199 ANGLE = 3681.2390 DIHED = 5374.8446 1-4 NB = 1814.3836 1-4 EEL = 24419.0754 VDWAALS = 52183.5240 EELEC = -485463.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 248579.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318120.9233 EKtot = 78254.7756 EPtot = -396375.6988 BOND = 1432.2452 ANGLE = 3709.4693 DIHED = 5360.2561 1-4 NB = 1769.3691 1-4 EEL = 24317.8538 VDWAALS = 52664.8981 EELEC = -485629.7904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6513E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 248580.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318119.2532 EKtot = 77863.0913 EPtot = -395982.3446 BOND = 1490.3114 ANGLE = 3705.4106 DIHED = 5387.6084 1-4 NB = 1789.8439 1-4 EEL = 24373.1704 VDWAALS = 52202.5570 EELEC = -484931.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 248581.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318119.8876 EKtot = 78124.7315 EPtot = -396244.6191 BOND = 1452.5667 ANGLE = 3720.0361 DIHED = 5383.8947 1-4 NB = 1784.0238 1-4 EEL = 24299.0047 VDWAALS = 51952.5808 EELEC = -484836.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 248582.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318119.8160 EKtot = 78201.7135 EPtot = -396321.5295 BOND = 1388.1529 ANGLE = 3771.8447 DIHED = 5401.8936 1-4 NB = 1809.0365 1-4 EEL = 24345.0838 VDWAALS = 52305.6227 EELEC = -485343.1636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 248583.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318119.2988 EKtot = 78224.0741 EPtot = -396343.3729 BOND = 1452.8286 ANGLE = 3694.7294 DIHED = 5353.6301 1-4 NB = 1807.9030 1-4 EEL = 24361.9065 VDWAALS = 51965.9592 EELEC = -484980.3297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6112E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 248584.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318120.9838 EKtot = 78474.9509 EPtot = -396595.9346 BOND = 1410.2306 ANGLE = 3702.8837 DIHED = 5404.2999 1-4 NB = 1799.5164 1-4 EEL = 24309.8962 VDWAALS = 52690.8664 EELEC = -485913.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 248585.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318119.8077 EKtot = 78125.4700 EPtot = -396245.2777 BOND = 1391.0709 ANGLE = 3697.0716 DIHED = 5406.8716 1-4 NB = 1797.4792 1-4 EEL = 24360.3927 VDWAALS = 52616.8767 EELEC = -485515.0405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 248586.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318121.1010 EKtot = 78101.1216 EPtot = -396222.2226 BOND = 1375.9131 ANGLE = 3706.5685 DIHED = 5367.4499 1-4 NB = 1807.7382 1-4 EEL = 24368.1445 VDWAALS = 52952.3505 EELEC = -485800.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7158E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 248587.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318120.5121 EKtot = 78030.6481 EPtot = -396151.1603 BOND = 1384.9746 ANGLE = 3737.3025 DIHED = 5404.3480 1-4 NB = 1812.3250 1-4 EEL = 24334.9899 VDWAALS = 52910.0272 EELEC = -485735.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 248588.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318122.0358 EKtot = 78507.6228 EPtot = -396629.6585 BOND = 1422.2332 ANGLE = 3693.2779 DIHED = 5377.2985 1-4 NB = 1796.4590 1-4 EEL = 24376.0815 VDWAALS = 52306.5523 EELEC = -485601.5609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 248589.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318119.9981 EKtot = 77977.7663 EPtot = -396097.7644 BOND = 1467.8131 ANGLE = 3671.2046 DIHED = 5427.2200 1-4 NB = 1766.4886 1-4 EEL = 24335.6427 VDWAALS = 52763.4382 EELEC = -485529.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 248590.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318120.8527 EKtot = 77923.0260 EPtot = -396043.8787 BOND = 1390.2345 ANGLE = 3768.2218 DIHED = 5379.1334 1-4 NB = 1790.2404 1-4 EEL = 24394.1648 VDWAALS = 52311.4413 EELEC = -485077.3149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9293E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 248591.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318121.0146 EKtot = 78173.2104 EPtot = -396294.2250 BOND = 1415.6665 ANGLE = 3754.3147 DIHED = 5389.6477 1-4 NB = 1771.2431 1-4 EEL = 24360.5104 VDWAALS = 52306.5405 EELEC = -485292.1480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 248592.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318121.1189 EKtot = 77979.1407 EPtot = -396100.2596 BOND = 1442.2772 ANGLE = 3693.1039 DIHED = 5394.9732 1-4 NB = 1793.0941 1-4 EEL = 24377.3106 VDWAALS = 52706.1514 EELEC = -485507.1701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 248593.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318120.8586 EKtot = 78292.5132 EPtot = -396413.3718 BOND = 1473.7412 ANGLE = 3740.0576 DIHED = 5386.3010 1-4 NB = 1756.7456 1-4 EEL = 24347.9851 VDWAALS = 52234.2688 EELEC = -485352.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 248594.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318120.2041 EKtot = 77868.3488 EPtot = -395988.5530 BOND = 1430.9132 ANGLE = 3720.7446 DIHED = 5345.1463 1-4 NB = 1785.1123 1-4 EEL = 24302.7977 VDWAALS = 52233.6499 EELEC = -484806.9171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 248595.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318120.7634 EKtot = 78060.4497 EPtot = -396181.2131 BOND = 1426.2363 ANGLE = 3709.1740 DIHED = 5397.7470 1-4 NB = 1791.3905 1-4 EEL = 24376.4560 VDWAALS = 52279.7186 EELEC = -485161.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 248596.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318118.7874 EKtot = 78176.1924 EPtot = -396294.9798 BOND = 1369.0082 ANGLE = 3722.7242 DIHED = 5415.3472 1-4 NB = 1766.8074 1-4 EEL = 24359.0916 VDWAALS = 52600.1037 EELEC = -485528.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 248597.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318118.5488 EKtot = 77920.0425 EPtot = -396038.5913 BOND = 1397.3921 ANGLE = 3783.6545 DIHED = 5371.1929 1-4 NB = 1771.4463 1-4 EEL = 24307.6046 VDWAALS = 52566.1690 EELEC = -485236.0506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 248598.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318120.1101 EKtot = 77919.0593 EPtot = -396039.1694 BOND = 1405.2320 ANGLE = 3759.8092 DIHED = 5390.5554 1-4 NB = 1793.4151 1-4 EEL = 24376.9315 VDWAALS = 52269.6853 EELEC = -485034.7979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 248599.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318119.5975 EKtot = 77946.7108 EPtot = -396066.3084 BOND = 1446.5619 ANGLE = 3687.3462 DIHED = 5351.8011 1-4 NB = 1787.1976 1-4 EEL = 24362.7689 VDWAALS = 52413.1130 EELEC = -485115.0971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 248600.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318120.5869 EKtot = 78440.5282 EPtot = -396561.1151 BOND = 1427.8376 ANGLE = 3680.3317 DIHED = 5388.4817 1-4 NB = 1787.7295 1-4 EEL = 24303.9290 VDWAALS = 52187.9285 EELEC = -485337.3532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 248601.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318120.4802 EKtot = 77900.1275 EPtot = -396020.6077 BOND = 1398.4629 ANGLE = 3696.4803 DIHED = 5370.0421 1-4 NB = 1771.7215 1-4 EEL = 24330.2141 VDWAALS = 52066.4176 EELEC = -484653.9462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9442E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 248602.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318120.7495 EKtot = 78198.4076 EPtot = -396319.1571 BOND = 1375.4416 ANGLE = 3741.9795 DIHED = 5333.3137 1-4 NB = 1787.4997 1-4 EEL = 24420.1146 VDWAALS = 52551.0762 EELEC = -485528.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9245E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 248603.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318121.9911 EKtot = 78201.8691 EPtot = -396323.8601 BOND = 1442.1428 ANGLE = 3755.9009 DIHED = 5362.6338 1-4 NB = 1750.2938 1-4 EEL = 24317.0234 VDWAALS = 52594.3047 EELEC = -485546.1595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 248604.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318121.5859 EKtot = 78269.2428 EPtot = -396390.8286 BOND = 1390.6747 ANGLE = 3709.5983 DIHED = 5421.2959 1-4 NB = 1762.3211 1-4 EEL = 24383.4017 VDWAALS = 52514.1371 EELEC = -485572.2575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6817E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 248605.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318119.3852 EKtot = 78060.4173 EPtot = -396179.8025 BOND = 1413.6301 ANGLE = 3644.2877 DIHED = 5391.7812 1-4 NB = 1754.8453 1-4 EEL = 24282.8080 VDWAALS = 52638.4311 EELEC = -485305.5859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 248606.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318119.5524 EKtot = 78109.2319 EPtot = -396228.7843 BOND = 1379.0716 ANGLE = 3743.3275 DIHED = 5394.4024 1-4 NB = 1790.6607 1-4 EEL = 24326.0120 VDWAALS = 52692.9255 EELEC = -485555.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 248607.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318120.9426 EKtot = 77804.9625 EPtot = -395925.9051 BOND = 1409.7830 ANGLE = 3600.7015 DIHED = 5411.8145 1-4 NB = 1811.9129 1-4 EEL = 24347.6172 VDWAALS = 52679.7712 EELEC = -485187.5054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 248608.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318120.5010 EKtot = 77783.0607 EPtot = -395903.5617 BOND = 1299.7910 ANGLE = 3686.3994 DIHED = 5401.7150 1-4 NB = 1822.6187 1-4 EEL = 24492.0271 VDWAALS = 52898.9281 EELEC = -485505.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 248609.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318118.2757 EKtot = 77855.4405 EPtot = -395973.7163 BOND = 1393.8475 ANGLE = 3788.6193 DIHED = 5422.9458 1-4 NB = 1763.3899 1-4 EEL = 24310.7247 VDWAALS = 52345.1829 EELEC = -484998.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 248610.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318120.8640 EKtot = 78050.5017 EPtot = -396171.3657 BOND = 1393.8181 ANGLE = 3710.5582 DIHED = 5371.5888 1-4 NB = 1786.2584 1-4 EEL = 24330.6971 VDWAALS = 52143.1107 EELEC = -484907.3970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 248611.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318119.3480 EKtot = 78091.7046 EPtot = -396211.0526 BOND = 1403.2656 ANGLE = 3663.4407 DIHED = 5386.2993 1-4 NB = 1818.3553 1-4 EEL = 24440.2824 VDWAALS = 52193.7847 EELEC = -485116.4806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 248612.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318119.3973 EKtot = 78043.2313 EPtot = -396162.6286 BOND = 1438.0723 ANGLE = 3745.8471 DIHED = 5392.1740 1-4 NB = 1775.0234 1-4 EEL = 24271.4723 VDWAALS = 52816.7445 EELEC = -485601.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5821E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 248613.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318120.7776 EKtot = 78234.1283 EPtot = -396354.9060 BOND = 1433.6779 ANGLE = 3697.5825 DIHED = 5383.9261 1-4 NB = 1771.0764 1-4 EEL = 24304.5927 VDWAALS = 52446.7268 EELEC = -485392.4884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 248614.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318119.8041 EKtot = 78139.2697 EPtot = -396259.0739 BOND = 1418.0658 ANGLE = 3718.3455 DIHED = 5363.3005 1-4 NB = 1787.7596 1-4 EEL = 24326.1065 VDWAALS = 52542.5788 EELEC = -485415.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6880E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 248615.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318121.0954 EKtot = 78322.7108 EPtot = -396443.8062 BOND = 1363.0285 ANGLE = 3729.6933 DIHED = 5395.9773 1-4 NB = 1802.3688 1-4 EEL = 24423.2199 VDWAALS = 52563.0797 EELEC = -485721.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 248616.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318121.3400 EKtot = 78292.0859 EPtot = -396413.4259 BOND = 1365.1019 ANGLE = 3681.9582 DIHED = 5377.3799 1-4 NB = 1788.2072 1-4 EEL = 24366.3239 VDWAALS = 52430.8682 EELEC = -485423.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7667E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 248617.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318120.2111 EKtot = 77870.4063 EPtot = -395990.6174 BOND = 1400.8164 ANGLE = 3704.2954 DIHED = 5394.1089 1-4 NB = 1784.3848 1-4 EEL = 24320.5188 VDWAALS = 52293.1084 EELEC = -484887.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 248618.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318120.8780 EKtot = 78169.5880 EPtot = -396290.4660 BOND = 1385.5515 ANGLE = 3719.8581 DIHED = 5396.1740 1-4 NB = 1760.7181 1-4 EEL = 24390.9191 VDWAALS = 52010.6399 EELEC = -484954.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 248619.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318119.4352 EKtot = 78190.4332 EPtot = -396309.8684 BOND = 1401.1640 ANGLE = 3708.0918 DIHED = 5366.7568 1-4 NB = 1798.6136 1-4 EEL = 24401.9220 VDWAALS = 52412.1291 EELEC = -485398.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 248620.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318121.0311 EKtot = 78453.0667 EPtot = -396574.0978 BOND = 1411.7475 ANGLE = 3656.5732 DIHED = 5385.8483 1-4 NB = 1813.0674 1-4 EEL = 24391.8923 VDWAALS = 52659.5398 EELEC = -485892.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 248621.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318120.8785 EKtot = 78146.3175 EPtot = -396267.1960 BOND = 1444.8773 ANGLE = 3728.0693 DIHED = 5373.9492 1-4 NB = 1789.5371 1-4 EEL = 24360.5986 VDWAALS = 52288.8955 EELEC = -485253.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3380E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 248622.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318120.4549 EKtot = 78165.6401 EPtot = -396286.0950 BOND = 1420.2006 ANGLE = 3714.5228 DIHED = 5381.5086 1-4 NB = 1786.7377 1-4 EEL = 24314.8439 VDWAALS = 52424.7576 EELEC = -485328.6663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 248623.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318119.8965 EKtot = 78330.8657 EPtot = -396450.7622 BOND = 1406.6894 ANGLE = 3716.7783 DIHED = 5367.8945 1-4 NB = 1785.2413 1-4 EEL = 24302.1817 VDWAALS = 52317.4021 EELEC = -485346.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 248624.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318120.2485 EKtot = 77856.8408 EPtot = -395977.0894 BOND = 1357.3793 ANGLE = 3680.2350 DIHED = 5371.5599 1-4 NB = 1771.0091 1-4 EEL = 24330.6805 VDWAALS = 52070.6303 EELEC = -484558.5835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 248625.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318119.3339 EKtot = 77960.7790 EPtot = -396080.1129 BOND = 1401.4020 ANGLE = 3666.0150 DIHED = 5392.2528 1-4 NB = 1785.1000 1-4 EEL = 24402.5704 VDWAALS = 52382.4786 EELEC = -485109.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6414E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 248626.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318121.6202 EKtot = 77991.0288 EPtot = -396112.6490 BOND = 1401.5694 ANGLE = 3702.7940 DIHED = 5384.5772 1-4 NB = 1764.6425 1-4 EEL = 24348.3375 VDWAALS = 52409.2335 EELEC = -485123.8031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 248627.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318119.9155 EKtot = 78128.8704 EPtot = -396248.7859 BOND = 1332.7523 ANGLE = 3711.1238 DIHED = 5409.5177 1-4 NB = 1801.3107 1-4 EEL = 24338.0557 VDWAALS = 52194.9337 EELEC = -485036.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 248628.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318119.6513 EKtot = 78216.7898 EPtot = -396336.4411 BOND = 1373.3808 ANGLE = 3670.4578 DIHED = 5391.7991 1-4 NB = 1780.2395 1-4 EEL = 24324.7979 VDWAALS = 52033.0353 EELEC = -484910.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7196E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 248629.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318118.4554 EKtot = 78120.6661 EPtot = -396239.1215 BOND = 1375.9060 ANGLE = 3685.1937 DIHED = 5369.0329 1-4 NB = 1765.0767 1-4 EEL = 24310.2317 VDWAALS = 52298.0886 EELEC = -485042.6512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 248630.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318118.7492 EKtot = 77842.6033 EPtot = -395961.3525 BOND = 1343.6368 ANGLE = 3718.7365 DIHED = 5329.3165 1-4 NB = 1794.0102 1-4 EEL = 24319.8822 VDWAALS = 51952.0240 EELEC = -484418.9587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 248631.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318119.4249 EKtot = 78090.6118 EPtot = -396210.0367 BOND = 1416.2845 ANGLE = 3716.0707 DIHED = 5394.5854 1-4 NB = 1771.9150 1-4 EEL = 24281.5682 VDWAALS = 52487.3697 EELEC = -485277.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 248632.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318119.3948 EKtot = 77903.4549 EPtot = -396022.8497 BOND = 1343.5420 ANGLE = 3689.0765 DIHED = 5357.0741 1-4 NB = 1781.0710 1-4 EEL = 24359.3866 VDWAALS = 52238.9466 EELEC = -484791.9466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7698E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 248633.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318120.2785 EKtot = 78091.7316 EPtot = -396212.0101 BOND = 1451.2421 ANGLE = 3649.5493 DIHED = 5360.4334 1-4 NB = 1782.0609 1-4 EEL = 24389.8326 VDWAALS = 52513.8442 EELEC = -485358.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 248634.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318120.3052 EKtot = 78215.5581 EPtot = -396335.8633 BOND = 1375.2059 ANGLE = 3717.0076 DIHED = 5389.5539 1-4 NB = 1761.3531 1-4 EEL = 24378.5946 VDWAALS = 52445.7596 EELEC = -485403.3380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 248635.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318120.4831 EKtot = 78211.3829 EPtot = -396331.8659 BOND = 1351.4406 ANGLE = 3707.7741 DIHED = 5348.7802 1-4 NB = 1803.4744 1-4 EEL = 24337.6146 VDWAALS = 52388.1059 EELEC = -485269.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 248636.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318119.8273 EKtot = 78041.7414 EPtot = -396161.5687 BOND = 1379.9976 ANGLE = 3682.4419 DIHED = 5368.4483 1-4 NB = 1793.5653 1-4 EEL = 24378.8125 VDWAALS = 52625.9742 EELEC = -485390.8084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6578E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 248637.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318120.7419 EKtot = 78222.5105 EPtot = -396343.2525 BOND = 1380.7526 ANGLE = 3608.3977 DIHED = 5382.4043 1-4 NB = 1764.0339 1-4 EEL = 24339.4521 VDWAALS = 52773.8076 EELEC = -485592.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 248638.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318120.1823 EKtot = 77865.4676 EPtot = -395985.6499 BOND = 1378.5603 ANGLE = 3663.5449 DIHED = 5377.2815 1-4 NB = 1775.6069 1-4 EEL = 24363.1736 VDWAALS = 52796.9336 EELEC = -485340.7508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6633E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 248639.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318119.6303 EKtot = 78054.2297 EPtot = -396173.8600 BOND = 1380.1161 ANGLE = 3638.7914 DIHED = 5384.7073 1-4 NB = 1780.2659 1-4 EEL = 24301.8076 VDWAALS = 52455.5058 EELEC = -485115.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7338E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 248640.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318120.0283 EKtot = 78205.8038 EPtot = -396325.8321 BOND = 1369.9449 ANGLE = 3695.4213 DIHED = 5381.9005 1-4 NB = 1777.6046 1-4 EEL = 24343.5569 VDWAALS = 52346.1601 EELEC = -485240.4204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 248641.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318120.4180 EKtot = 78077.9453 EPtot = -396198.3633 BOND = 1446.0903 ANGLE = 3597.2527 DIHED = 5345.9500 1-4 NB = 1754.0049 1-4 EEL = 24347.1191 VDWAALS = 52520.4080 EELEC = -485209.1883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 248642.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318120.4200 EKtot = 77890.8828 EPtot = -396011.3027 BOND = 1368.8577 ANGLE = 3676.4125 DIHED = 5309.1146 1-4 NB = 1784.0322 1-4 EEL = 24280.0118 VDWAALS = 52106.9680 EELEC = -484536.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 248643.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318119.5820 EKtot = 78008.0411 EPtot = -396127.6231 BOND = 1366.0867 ANGLE = 3663.7155 DIHED = 5404.1029 1-4 NB = 1795.2974 1-4 EEL = 24340.9573 VDWAALS = 52126.5861 EELEC = -484824.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5919E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 248644.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318121.7385 EKtot = 78279.9486 EPtot = -396401.6871 BOND = 1383.3085 ANGLE = 3697.7178 DIHED = 5395.9976 1-4 NB = 1784.7249 1-4 EEL = 24415.4695 VDWAALS = 52281.8038 EELEC = -485360.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3015E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 248645.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318120.7883 EKtot = 78263.6706 EPtot = -396384.4589 BOND = 1361.3120 ANGLE = 3637.1229 DIHED = 5357.1904 1-4 NB = 1808.9657 1-4 EEL = 24353.9470 VDWAALS = 52381.7164 EELEC = -485284.7133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 248646.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318119.8599 EKtot = 78233.2036 EPtot = -396353.0635 BOND = 1389.5961 ANGLE = 3741.3660 DIHED = 5381.4359 1-4 NB = 1761.7011 1-4 EEL = 24302.4694 VDWAALS = 52824.8636 EELEC = -485754.4956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 248647.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318119.5226 EKtot = 77936.6697 EPtot = -396056.1923 BOND = 1401.4688 ANGLE = 3724.6739 DIHED = 5378.7515 1-4 NB = 1776.8873 1-4 EEL = 24332.1442 VDWAALS = 52468.9694 EELEC = -485139.0874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 248648.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318120.4473 EKtot = 77876.3625 EPtot = -395996.8097 BOND = 1291.5050 ANGLE = 3696.5895 DIHED = 5338.7922 1-4 NB = 1819.4972 1-4 EEL = 24376.4033 VDWAALS = 52437.1224 EELEC = -484956.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 248649.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318119.1638 EKtot = 77824.9355 EPtot = -395944.0993 BOND = 1399.1604 ANGLE = 3654.2165 DIHED = 5404.7867 1-4 NB = 1733.2408 1-4 EEL = 24246.1649 VDWAALS = 52008.9631 EELEC = -484390.6318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 248650.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318119.2740 EKtot = 78243.5458 EPtot = -396362.8198 BOND = 1420.4960 ANGLE = 3771.5815 DIHED = 5396.2420 1-4 NB = 1781.4130 1-4 EEL = 24261.9631 VDWAALS = 52653.1378 EELEC = -485647.6532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 248651.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318120.7727 EKtot = 78108.1026 EPtot = -396228.8753 BOND = 1390.0424 ANGLE = 3617.7145 DIHED = 5342.5274 1-4 NB = 1798.6954 1-4 EEL = 24409.5031 VDWAALS = 52920.5469 EELEC = -485707.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2027E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 248652.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318119.2434 EKtot = 78083.4941 EPtot = -396202.7374 BOND = 1343.9696 ANGLE = 3734.2905 DIHED = 5394.5924 1-4 NB = 1786.7113 1-4 EEL = 24329.1921 VDWAALS = 52635.0555 EELEC = -485426.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 248653.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318117.8971 EKtot = 78019.7574 EPtot = -396137.6546 BOND = 1334.1947 ANGLE = 3752.8064 DIHED = 5337.2779 1-4 NB = 1806.7462 1-4 EEL = 24358.4466 VDWAALS = 52543.3397 EELEC = -485270.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 248654.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318119.6619 EKtot = 77988.1689 EPtot = -396107.8308 BOND = 1359.2091 ANGLE = 3698.8857 DIHED = 5374.9152 1-4 NB = 1787.8768 1-4 EEL = 24386.4222 VDWAALS = 52371.0256 EELEC = -485086.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5720E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 248655.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318120.0300 EKtot = 78166.9890 EPtot = -396287.0190 BOND = 1358.1974 ANGLE = 3733.6013 DIHED = 5396.6983 1-4 NB = 1765.1517 1-4 EEL = 24269.9843 VDWAALS = 52414.6817 EELEC = -485225.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 248656.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318119.3181 EKtot = 78216.0612 EPtot = -396335.3793 BOND = 1464.2853 ANGLE = 3700.3475 DIHED = 5403.3595 1-4 NB = 1764.6104 1-4 EEL = 24318.7964 VDWAALS = 52712.8837 EELEC = -485699.6620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 248657.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318119.0698 EKtot = 77879.8733 EPtot = -395998.9432 BOND = 1408.3917 ANGLE = 3745.1123 DIHED = 5424.4863 1-4 NB = 1774.3071 1-4 EEL = 24334.0727 VDWAALS = 52474.0076 EELEC = -485159.3209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1699E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 248658.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318120.7913 EKtot = 77952.7899 EPtot = -396073.5812 BOND = 1403.1563 ANGLE = 3724.7116 DIHED = 5371.2380 1-4 NB = 1755.0407 1-4 EEL = 24335.1004 VDWAALS = 52834.5829 EELEC = -485497.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 248659.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318119.3543 EKtot = 78334.1763 EPtot = -396453.5306 BOND = 1420.2055 ANGLE = 3756.3173 DIHED = 5362.1469 1-4 NB = 1771.6622 1-4 EEL = 24293.0843 VDWAALS = 52561.3200 EELEC = -485618.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 248660.000 TEMP(K) = 300.69 PRESS = 0.0 Etot = -318117.9169 EKtot = 77877.4480 EPtot = -395995.3649 BOND = 1421.4922 ANGLE = 3751.9937 DIHED = 5377.0943 1-4 NB = 1793.0961 1-4 EEL = 24337.8943 VDWAALS = 52573.1680 EELEC = -485250.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 248661.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318119.7796 EKtot = 78113.0774 EPtot = -396232.8570 BOND = 1386.4868 ANGLE = 3702.1335 DIHED = 5414.2495 1-4 NB = 1784.1123 1-4 EEL = 24337.7115 VDWAALS = 52909.1712 EELEC = -485766.7218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 248662.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318118.5978 EKtot = 78082.0477 EPtot = -396200.6455 BOND = 1371.1648 ANGLE = 3816.4814 DIHED = 5387.7978 1-4 NB = 1805.5848 1-4 EEL = 24355.1139 VDWAALS = 52404.8180 EELEC = -485341.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 248663.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318118.3458 EKtot = 77926.0380 EPtot = -396044.3838 BOND = 1412.4289 ANGLE = 3835.2686 DIHED = 5397.9465 1-4 NB = 1755.6196 1-4 EEL = 24289.1819 VDWAALS = 52603.3630 EELEC = -485338.1923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 248664.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318119.9417 EKtot = 78014.0712 EPtot = -396134.0130 BOND = 1435.7196 ANGLE = 3670.9619 DIHED = 5378.2112 1-4 NB = 1767.6686 1-4 EEL = 24345.8558 VDWAALS = 52816.5556 EELEC = -485548.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 248665.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318118.7277 EKtot = 77804.8672 EPtot = -395923.5949 BOND = 1409.8753 ANGLE = 3735.0025 DIHED = 5385.5819 1-4 NB = 1785.2440 1-4 EEL = 24347.8104 VDWAALS = 52095.9136 EELEC = -484683.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8325E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 248666.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318120.0831 EKtot = 77938.9904 EPtot = -396059.0735 BOND = 1388.2171 ANGLE = 3705.1095 DIHED = 5369.5139 1-4 NB = 1778.7778 1-4 EEL = 24353.4012 VDWAALS = 52613.6963 EELEC = -485267.7894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 248667.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318119.5533 EKtot = 77818.8907 EPtot = -395938.4440 BOND = 1425.1125 ANGLE = 3742.0727 DIHED = 5370.1694 1-4 NB = 1784.0903 1-4 EEL = 24296.8813 VDWAALS = 52796.0679 EELEC = -485352.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 248668.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318119.6011 EKtot = 77822.6142 EPtot = -395942.2153 BOND = 1418.9000 ANGLE = 3719.1694 DIHED = 5405.4170 1-4 NB = 1800.9072 1-4 EEL = 24328.3013 VDWAALS = 52649.5393 EELEC = -485264.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 248669.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318121.3252 EKtot = 78408.6414 EPtot = -396529.9667 BOND = 1407.6522 ANGLE = 3692.0881 DIHED = 5352.2207 1-4 NB = 1783.5725 1-4 EEL = 24290.8934 VDWAALS = 52022.4279 EELEC = -485078.8215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 248670.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318120.9473 EKtot = 78319.2647 EPtot = -396440.2120 BOND = 1381.7175 ANGLE = 3678.1153 DIHED = 5374.3161 1-4 NB = 1770.4291 1-4 EEL = 24371.7612 VDWAALS = 52113.0406 EELEC = -485129.5917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 248671.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318119.8077 EKtot = 78253.3471 EPtot = -396373.1548 BOND = 1346.4604 ANGLE = 3725.3328 DIHED = 5399.5159 1-4 NB = 1763.2142 1-4 EEL = 24277.1617 VDWAALS = 52516.0541 EELEC = -485400.8938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6011E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 248672.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318121.2668 EKtot = 78060.4372 EPtot = -396181.7040 BOND = 1379.1303 ANGLE = 3747.7246 DIHED = 5414.9856 1-4 NB = 1754.6233 1-4 EEL = 24307.2287 VDWAALS = 52515.6464 EELEC = -485301.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 248673.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318119.4663 EKtot = 78124.7485 EPtot = -396244.2148 BOND = 1397.2058 ANGLE = 3767.5372 DIHED = 5371.7927 1-4 NB = 1770.3954 1-4 EEL = 24310.8104 VDWAALS = 52524.9021 EELEC = -485386.8586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6920E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 248674.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318119.0843 EKtot = 77954.6177 EPtot = -396073.7020 BOND = 1369.7311 ANGLE = 3682.1243 DIHED = 5380.2068 1-4 NB = 1827.1414 1-4 EEL = 24350.1901 VDWAALS = 52639.0448 EELEC = -485322.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 248675.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318119.6604 EKtot = 78097.5677 EPtot = -396217.2281 BOND = 1459.5072 ANGLE = 3729.3868 DIHED = 5352.7323 1-4 NB = 1769.4730 1-4 EEL = 24380.7808 VDWAALS = 52456.8424 EELEC = -485365.9507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 248676.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318120.5192 EKtot = 78170.2300 EPtot = -396290.7492 BOND = 1381.8380 ANGLE = 3721.8571 DIHED = 5402.1900 1-4 NB = 1775.4344 1-4 EEL = 24300.6578 VDWAALS = 51790.0903 EELEC = -484662.8169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 248677.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318120.8307 EKtot = 78228.5810 EPtot = -396349.4117 BOND = 1367.0162 ANGLE = 3730.2538 DIHED = 5361.8891 1-4 NB = 1801.4515 1-4 EEL = 24303.1258 VDWAALS = 52404.9909 EELEC = -485318.1390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 248678.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318118.7220 EKtot = 78151.0072 EPtot = -396269.7292 BOND = 1449.5209 ANGLE = 3737.3613 DIHED = 5404.9373 1-4 NB = 1780.0653 1-4 EEL = 24279.8101 VDWAALS = 52430.0376 EELEC = -485351.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 248679.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318120.1482 EKtot = 78140.1794 EPtot = -396260.3276 BOND = 1417.8109 ANGLE = 3743.4385 DIHED = 5361.4596 1-4 NB = 1761.3776 1-4 EEL = 24348.4551 VDWAALS = 52390.2537 EELEC = -485283.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 248680.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318120.2138 EKtot = 78210.9889 EPtot = -396331.2027 BOND = 1387.7574 ANGLE = 3826.3016 DIHED = 5334.5165 1-4 NB = 1779.5273 1-4 EEL = 24222.2560 VDWAALS = 53469.4919 EELEC = -486351.0533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 248681.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318120.3070 EKtot = 77954.7082 EPtot = -396075.0153 BOND = 1366.1363 ANGLE = 3716.2968 DIHED = 5392.4551 1-4 NB = 1797.2081 1-4 EEL = 24427.5044 VDWAALS = 52900.8976 EELEC = -485675.5135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 248682.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318121.5790 EKtot = 78318.4130 EPtot = -396439.9920 BOND = 1368.3061 ANGLE = 3713.2015 DIHED = 5384.6129 1-4 NB = 1804.7595 1-4 EEL = 24410.4909 VDWAALS = 52318.5420 EELEC = -485439.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 248683.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318120.7672 EKtot = 78140.1588 EPtot = -396260.9260 BOND = 1394.8594 ANGLE = 3836.2358 DIHED = 5384.8771 1-4 NB = 1768.9457 1-4 EEL = 24334.8116 VDWAALS = 52646.9232 EELEC = -485627.5789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 248684.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318121.1891 EKtot = 78326.1077 EPtot = -396447.2968 BOND = 1435.6805 ANGLE = 3772.0491 DIHED = 5393.7742 1-4 NB = 1776.7622 1-4 EEL = 24318.3808 VDWAALS = 52586.9406 EELEC = -485730.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 248685.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318120.3870 EKtot = 78228.8558 EPtot = -396349.2428 BOND = 1428.4572 ANGLE = 3751.3324 DIHED = 5404.6930 1-4 NB = 1772.3092 1-4 EEL = 24394.1032 VDWAALS = 52843.7447 EELEC = -485943.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 248686.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318119.5428 EKtot = 78022.5521 EPtot = -396142.0949 BOND = 1422.1990 ANGLE = 3696.7404 DIHED = 5369.0961 1-4 NB = 1786.0038 1-4 EEL = 24329.3203 VDWAALS = 52210.6184 EELEC = -484956.0729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9460E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 248687.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318118.3369 EKtot = 78042.7399 EPtot = -396161.0768 BOND = 1423.1950 ANGLE = 3731.2790 DIHED = 5367.2057 1-4 NB = 1785.1284 1-4 EEL = 24315.7252 VDWAALS = 52361.3498 EELEC = -485144.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 248688.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318118.5611 EKtot = 78221.9807 EPtot = -396340.5418 BOND = 1411.6080 ANGLE = 3760.8979 DIHED = 5350.8481 1-4 NB = 1811.8513 1-4 EEL = 24299.4009 VDWAALS = 52879.9787 EELEC = -485855.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 248689.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318120.2310 EKtot = 78421.6381 EPtot = -396541.8691 BOND = 1401.3261 ANGLE = 3686.6489 DIHED = 5395.1903 1-4 NB = 1788.2119 1-4 EEL = 24311.4872 VDWAALS = 52853.9854 EELEC = -485978.7189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 248690.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318120.2755 EKtot = 77914.6012 EPtot = -396034.8768 BOND = 1393.2016 ANGLE = 3707.6197 DIHED = 5359.7443 1-4 NB = 1826.4457 1-4 EEL = 24392.1083 VDWAALS = 52112.4101 EELEC = -484826.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 248691.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318118.5030 EKtot = 78277.2519 EPtot = -396395.7550 BOND = 1454.2455 ANGLE = 3681.8412 DIHED = 5402.7070 1-4 NB = 1772.3563 1-4 EEL = 24321.8219 VDWAALS = 52872.5190 EELEC = -485901.2459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 248692.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318119.5176 EKtot = 78052.2871 EPtot = -396171.8048 BOND = 1428.8268 ANGLE = 3723.8357 DIHED = 5377.9030 1-4 NB = 1795.2077 1-4 EEL = 24289.1037 VDWAALS = 52691.6357 EELEC = -485478.3175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 248693.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318117.4031 EKtot = 78092.5126 EPtot = -396209.9157 BOND = 1348.5394 ANGLE = 3749.3289 DIHED = 5341.4044 1-4 NB = 1786.5655 1-4 EEL = 24274.3349 VDWAALS = 52381.1856 EELEC = -485091.2743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6073E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 248694.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318120.3343 EKtot = 78185.1400 EPtot = -396305.4742 BOND = 1386.6568 ANGLE = 3666.9784 DIHED = 5367.2067 1-4 NB = 1803.5880 1-4 EEL = 24329.0474 VDWAALS = 52939.7094 EELEC = -485798.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 248695.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318119.6376 EKtot = 77821.6043 EPtot = -395941.2419 BOND = 1392.0221 ANGLE = 3752.5008 DIHED = 5373.9549 1-4 NB = 1811.0395 1-4 EEL = 24299.7460 VDWAALS = 52275.6420 EELEC = -484846.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 248696.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318119.0788 EKtot = 77916.5933 EPtot = -396035.6721 BOND = 1390.3079 ANGLE = 3819.8872 DIHED = 5369.5474 1-4 NB = 1781.6936 1-4 EEL = 24289.9168 VDWAALS = 52121.6393 EELEC = -484808.6643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 248697.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318119.7323 EKtot = 77988.4418 EPtot = -396108.1741 BOND = 1419.7839 ANGLE = 3639.5512 DIHED = 5395.8891 1-4 NB = 1799.6611 1-4 EEL = 24379.8070 VDWAALS = 52566.3976 EELEC = -485309.2640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 248698.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318119.4175 EKtot = 78033.6881 EPtot = -396153.1056 BOND = 1411.5073 ANGLE = 3741.3325 DIHED = 5429.1515 1-4 NB = 1774.4721 1-4 EEL = 24342.7179 VDWAALS = 52268.7050 EELEC = -485120.9920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 248699.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318118.3543 EKtot = 77840.4587 EPtot = -395958.8130 BOND = 1419.6572 ANGLE = 3714.5552 DIHED = 5378.5455 1-4 NB = 1802.6981 1-4 EEL = 24352.1467 VDWAALS = 52616.6958 EELEC = -485243.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 248700.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318118.4434 EKtot = 78067.6155 EPtot = -396186.0589 BOND = 1411.0079 ANGLE = 3730.3633 DIHED = 5404.4458 1-4 NB = 1773.7534 1-4 EEL = 24292.6800 VDWAALS = 52470.5525 EELEC = -485268.8617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 248701.000 TEMP(K) = 299.81 PRESS = 0.0 Etot = -318119.1474 EKtot = 77647.6659 EPtot = -395766.8132 BOND = 1432.3088 ANGLE = 3736.5134 DIHED = 5389.2143 1-4 NB = 1768.5780 1-4 EEL = 24325.4141 VDWAALS = 52129.0884 EELEC = -484547.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 248702.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318121.3020 EKtot = 78386.8317 EPtot = -396508.1337 BOND = 1371.2736 ANGLE = 3745.2599 DIHED = 5411.1578 1-4 NB = 1815.4079 1-4 EEL = 24346.7759 VDWAALS = 52780.5712 EELEC = -485978.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6134E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 248703.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318120.7354 EKtot = 78311.7338 EPtot = -396432.4692 BOND = 1419.7716 ANGLE = 3793.0868 DIHED = 5416.5464 1-4 NB = 1761.9415 1-4 EEL = 24288.7266 VDWAALS = 52326.5297 EELEC = -485439.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 248704.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318120.2726 EKtot = 78128.6373 EPtot = -396248.9099 BOND = 1368.1261 ANGLE = 3765.2183 DIHED = 5407.5716 1-4 NB = 1793.5820 1-4 EEL = 24368.8688 VDWAALS = 52313.7096 EELEC = -485265.9865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 248705.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318120.0417 EKtot = 77884.5628 EPtot = -396004.6045 BOND = 1394.6251 ANGLE = 3784.3790 DIHED = 5410.8424 1-4 NB = 1798.0308 1-4 EEL = 24244.8278 VDWAALS = 52705.0844 EELEC = -485342.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 248706.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318119.9806 EKtot = 78002.6671 EPtot = -396122.6477 BOND = 1407.0413 ANGLE = 3786.0909 DIHED = 5349.2836 1-4 NB = 1782.3528 1-4 EEL = 24435.3192 VDWAALS = 52597.5577 EELEC = -485480.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 248707.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318120.3601 EKtot = 78118.3786 EPtot = -396238.7387 BOND = 1409.5355 ANGLE = 3803.6217 DIHED = 5373.0253 1-4 NB = 1792.4444 1-4 EEL = 24323.6477 VDWAALS = 52027.8398 EELEC = -484968.8531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3935E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 248708.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318119.3361 EKtot = 78242.3203 EPtot = -396361.6564 BOND = 1391.2980 ANGLE = 3803.7841 DIHED = 5389.0953 1-4 NB = 1792.0886 1-4 EEL = 24345.4043 VDWAALS = 52693.3400 EELEC = -485776.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 248709.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318120.2573 EKtot = 78210.9036 EPtot = -396331.1609 BOND = 1404.8690 ANGLE = 3711.1357 DIHED = 5360.4119 1-4 NB = 1821.9829 1-4 EEL = 24382.6432 VDWAALS = 52194.9778 EELEC = -485207.1813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 248710.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318119.0369 EKtot = 77982.1172 EPtot = -396101.1542 BOND = 1378.2012 ANGLE = 3764.0585 DIHED = 5427.8718 1-4 NB = 1813.8409 1-4 EEL = 24337.3657 VDWAALS = 52712.6616 EELEC = -485535.1538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 248711.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318118.4408 EKtot = 78176.6178 EPtot = -396295.0586 BOND = 1446.1230 ANGLE = 3651.2384 DIHED = 5375.0419 1-4 NB = 1795.0046 1-4 EEL = 24437.1233 VDWAALS = 51978.2161 EELEC = -484977.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 248712.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318119.4776 EKtot = 78050.2167 EPtot = -396169.6943 BOND = 1387.6211 ANGLE = 3711.1231 DIHED = 5404.8632 1-4 NB = 1782.3991 1-4 EEL = 24365.0278 VDWAALS = 52022.6346 EELEC = -484843.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 248713.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318120.7436 EKtot = 78199.5860 EPtot = -396320.3296 BOND = 1408.2727 ANGLE = 3728.6207 DIHED = 5392.0472 1-4 NB = 1801.1649 1-4 EEL = 24366.1172 VDWAALS = 52654.1529 EELEC = -485670.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2438E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 248714.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318121.2461 EKtot = 78291.8357 EPtot = -396413.0818 BOND = 1373.9122 ANGLE = 3769.0900 DIHED = 5381.7774 1-4 NB = 1781.0048 1-4 EEL = 24349.3494 VDWAALS = 52311.5211 EELEC = -485379.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 248715.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318118.6444 EKtot = 77795.0873 EPtot = -395913.7317 BOND = 1438.2776 ANGLE = 3729.0965 DIHED = 5422.2212 1-4 NB = 1780.8810 1-4 EEL = 24338.8099 VDWAALS = 52693.5527 EELEC = -485316.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 248716.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318120.5007 EKtot = 77946.9242 EPtot = -396067.4249 BOND = 1392.8623 ANGLE = 3732.5157 DIHED = 5374.6672 1-4 NB = 1793.1083 1-4 EEL = 24348.2322 VDWAALS = 52634.7926 EELEC = -485343.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 248717.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318119.6901 EKtot = 78137.5104 EPtot = -396257.2005 BOND = 1412.7671 ANGLE = 3734.2393 DIHED = 5440.1573 1-4 NB = 1800.7827 1-4 EEL = 24384.4140 VDWAALS = 52303.8813 EELEC = -485333.4423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 248718.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318120.7200 EKtot = 78091.2853 EPtot = -396212.0052 BOND = 1458.5938 ANGLE = 3699.1101 DIHED = 5371.7613 1-4 NB = 1744.0152 1-4 EEL = 24281.9425 VDWAALS = 52490.7240 EELEC = -485258.1521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 248719.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318121.3008 EKtot = 78386.9498 EPtot = -396508.2506 BOND = 1429.0456 ANGLE = 3657.7152 DIHED = 5383.9258 1-4 NB = 1789.9046 1-4 EEL = 24356.2169 VDWAALS = 52560.9332 EELEC = -485685.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 248720.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318120.6140 EKtot = 78203.2429 EPtot = -396323.8568 BOND = 1415.7389 ANGLE = 3717.4998 DIHED = 5375.7245 1-4 NB = 1783.8462 1-4 EEL = 24371.2981 VDWAALS = 53037.2954 EELEC = -486025.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 248721.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318118.9091 EKtot = 77853.8746 EPtot = -395972.7838 BOND = 1387.8835 ANGLE = 3758.7297 DIHED = 5358.8526 1-4 NB = 1790.1701 1-4 EEL = 24426.3967 VDWAALS = 52169.4945 EELEC = -484864.3110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 248722.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318118.6183 EKtot = 78142.5558 EPtot = -396261.1741 BOND = 1402.3744 ANGLE = 3713.7544 DIHED = 5391.5058 1-4 NB = 1786.0263 1-4 EEL = 24407.8201 VDWAALS = 52614.6274 EELEC = -485577.2825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 248723.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318118.0182 EKtot = 78338.7817 EPtot = -396456.7999 BOND = 1418.3724 ANGLE = 3734.6237 DIHED = 5385.5636 1-4 NB = 1765.2236 1-4 EEL = 24372.5265 VDWAALS = 52312.3422 EELEC = -485445.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 248724.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318120.3130 EKtot = 78053.7382 EPtot = -396174.0512 BOND = 1391.5558 ANGLE = 3734.3779 DIHED = 5407.2446 1-4 NB = 1773.6559 1-4 EEL = 24342.8369 VDWAALS = 52110.4282 EELEC = -484934.1506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 248725.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318119.4839 EKtot = 78266.3071 EPtot = -396385.7910 BOND = 1412.5300 ANGLE = 3723.1292 DIHED = 5319.4386 1-4 NB = 1799.8714 1-4 EEL = 24347.9373 VDWAALS = 52532.2432 EELEC = -485520.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5363E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 248726.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318119.3013 EKtot = 78265.9270 EPtot = -396385.2282 BOND = 1423.2210 ANGLE = 3722.7757 DIHED = 5374.6430 1-4 NB = 1784.8176 1-4 EEL = 24324.5551 VDWAALS = 53034.0831 EELEC = -486049.3237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 248727.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318120.3424 EKtot = 78225.2214 EPtot = -396345.5639 BOND = 1364.5127 ANGLE = 3743.5436 DIHED = 5446.7737 1-4 NB = 1764.9922 1-4 EEL = 24350.5831 VDWAALS = 52826.9260 EELEC = -485842.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 248728.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318118.8453 EKtot = 77881.7096 EPtot = -396000.5549 BOND = 1367.4611 ANGLE = 3739.7407 DIHED = 5426.5488 1-4 NB = 1800.2950 1-4 EEL = 24370.7767 VDWAALS = 51820.5649 EELEC = -484525.9421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 248729.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318121.5467 EKtot = 78481.2084 EPtot = -396602.7552 BOND = 1398.4780 ANGLE = 3651.1257 DIHED = 5419.7513 1-4 NB = 1785.1150 1-4 EEL = 24300.1931 VDWAALS = 51993.6145 EELEC = -485151.0327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 248730.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318118.8264 EKtot = 78134.6405 EPtot = -396253.4669 BOND = 1400.3893 ANGLE = 3652.9407 DIHED = 5395.4899 1-4 NB = 1787.3905 1-4 EEL = 24359.4741 VDWAALS = 52774.1769 EELEC = -485623.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 248731.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318119.2996 EKtot = 78434.7288 EPtot = -396554.0284 BOND = 1393.2982 ANGLE = 3707.2257 DIHED = 5372.6420 1-4 NB = 1790.6594 1-4 EEL = 24294.0877 VDWAALS = 52034.8148 EELEC = -485146.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 248732.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318117.5675 EKtot = 77916.6263 EPtot = -396034.1937 BOND = 1334.7465 ANGLE = 3725.0492 DIHED = 5347.7098 1-4 NB = 1767.9813 1-4 EEL = 24344.4214 VDWAALS = 52641.8840 EELEC = -485195.9860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 248733.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318119.8235 EKtot = 78089.9636 EPtot = -396209.7872 BOND = 1457.2872 ANGLE = 3702.3385 DIHED = 5326.2836 1-4 NB = 1789.8617 1-4 EEL = 24317.1287 VDWAALS = 52249.9477 EELEC = -485052.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 248734.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318118.6144 EKtot = 77911.7877 EPtot = -396030.4021 BOND = 1363.4825 ANGLE = 3792.3150 DIHED = 5356.1675 1-4 NB = 1767.8690 1-4 EEL = 24341.8496 VDWAALS = 52178.5328 EELEC = -484830.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 248735.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318120.7262 EKtot = 78384.4657 EPtot = -396505.1918 BOND = 1360.5834 ANGLE = 3740.5935 DIHED = 5377.0635 1-4 NB = 1785.5984 1-4 EEL = 24351.4597 VDWAALS = 52039.7498 EELEC = -485160.2401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 248736.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318120.9184 EKtot = 78395.3146 EPtot = -396516.2329 BOND = 1441.4693 ANGLE = 3716.6597 DIHED = 5365.4423 1-4 NB = 1796.9500 1-4 EEL = 24360.7551 VDWAALS = 52461.4721 EELEC = -485658.9815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 248737.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318119.6895 EKtot = 78308.8944 EPtot = -396428.5839 BOND = 1452.4785 ANGLE = 3720.9935 DIHED = 5374.0036 1-4 NB = 1772.4684 1-4 EEL = 24359.5536 VDWAALS = 52618.6055 EELEC = -485726.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 248738.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318119.0734 EKtot = 78098.7996 EPtot = -396217.8730 BOND = 1377.7843 ANGLE = 3767.7351 DIHED = 5411.2464 1-4 NB = 1793.4983 1-4 EEL = 24389.9501 VDWAALS = 52378.9170 EELEC = -485337.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 248739.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318119.7685 EKtot = 78195.5273 EPtot = -396315.2958 BOND = 1376.1491 ANGLE = 3759.6026 DIHED = 5372.1054 1-4 NB = 1808.2252 1-4 EEL = 24319.1741 VDWAALS = 51999.2267 EELEC = -484949.7789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 248740.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318119.9116 EKtot = 78216.3361 EPtot = -396336.2477 BOND = 1457.6283 ANGLE = 3655.0223 DIHED = 5365.0747 1-4 NB = 1753.1833 1-4 EEL = 24350.6427 VDWAALS = 52115.5614 EELEC = -485033.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 248741.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318120.6236 EKtot = 78310.1613 EPtot = -396430.7849 BOND = 1373.0645 ANGLE = 3671.4631 DIHED = 5429.5643 1-4 NB = 1784.2200 1-4 EEL = 24304.5852 VDWAALS = 52253.2200 EELEC = -485246.9021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 248742.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318118.6147 EKtot = 78188.9711 EPtot = -396307.5859 BOND = 1382.0400 ANGLE = 3756.4553 DIHED = 5354.1750 1-4 NB = 1802.9226 1-4 EEL = 24370.2466 VDWAALS = 52349.9502 EELEC = -485323.3756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 248743.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318118.7553 EKtot = 77842.0153 EPtot = -395960.7707 BOND = 1356.7153 ANGLE = 3705.9043 DIHED = 5393.7299 1-4 NB = 1797.9406 1-4 EEL = 24378.4654 VDWAALS = 52385.9390 EELEC = -484979.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 248744.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318119.0073 EKtot = 77982.7777 EPtot = -396101.7849 BOND = 1374.4977 ANGLE = 3735.8805 DIHED = 5369.4966 1-4 NB = 1779.7989 1-4 EEL = 24382.2477 VDWAALS = 53160.6349 EELEC = -485904.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 248745.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318120.4650 EKtot = 78022.8667 EPtot = -396143.3318 BOND = 1413.7349 ANGLE = 3710.2173 DIHED = 5392.3636 1-4 NB = 1779.9759 1-4 EEL = 24390.9318 VDWAALS = 52529.8259 EELEC = -485360.3812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 248746.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318120.7926 EKtot = 78129.3261 EPtot = -396250.1187 BOND = 1419.2207 ANGLE = 3700.4578 DIHED = 5351.8172 1-4 NB = 1801.3588 1-4 EEL = 24345.2419 VDWAALS = 52690.4110 EELEC = -485558.6262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 248747.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318120.5687 EKtot = 78122.8634 EPtot = -396243.4321 BOND = 1352.5186 ANGLE = 3776.6966 DIHED = 5380.2630 1-4 NB = 1786.7399 1-4 EEL = 24270.0340 VDWAALS = 52311.9750 EELEC = -485121.6592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 248748.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318120.1761 EKtot = 77943.6375 EPtot = -396063.8136 BOND = 1377.7363 ANGLE = 3700.0329 DIHED = 5412.1495 1-4 NB = 1806.5685 1-4 EEL = 24287.7680 VDWAALS = 52071.0152 EELEC = -484719.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 248749.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318120.2402 EKtot = 78106.3788 EPtot = -396226.6190 BOND = 1413.2968 ANGLE = 3735.1612 DIHED = 5403.2471 1-4 NB = 1769.3032 1-4 EEL = 24288.3986 VDWAALS = 52283.6474 EELEC = -485119.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 248750.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318120.4683 EKtot = 78238.4571 EPtot = -396358.9253 BOND = 1419.5350 ANGLE = 3716.0997 DIHED = 5355.4400 1-4 NB = 1761.0678 1-4 EEL = 24322.5817 VDWAALS = 52823.2683 EELEC = -485756.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4097E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 248751.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318117.3546 EKtot = 78113.9042 EPtot = -396231.2588 BOND = 1418.8730 ANGLE = 3704.7041 DIHED = 5366.8511 1-4 NB = 1784.1606 1-4 EEL = 24360.6165 VDWAALS = 52602.0355 EELEC = -485468.4995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 248752.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318119.0827 EKtot = 77837.1886 EPtot = -395956.2713 BOND = 1345.0404 ANGLE = 3686.3355 DIHED = 5387.3911 1-4 NB = 1802.9586 1-4 EEL = 24381.0877 VDWAALS = 52074.6529 EELEC = -484633.7375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 248753.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318119.1432 EKtot = 78038.8692 EPtot = -396158.0125 BOND = 1384.6975 ANGLE = 3749.8148 DIHED = 5400.8786 1-4 NB = 1793.6069 1-4 EEL = 24275.5451 VDWAALS = 52671.9959 EELEC = -485434.5513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 248754.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318119.7736 EKtot = 77805.1284 EPtot = -395924.9020 BOND = 1396.2750 ANGLE = 3737.0522 DIHED = 5351.4602 1-4 NB = 1790.5206 1-4 EEL = 24398.7292 VDWAALS = 52289.0090 EELEC = -484887.9483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 248755.000 TEMP(K) = 299.85 PRESS = 0.0 Etot = -318119.0467 EKtot = 77659.3946 EPtot = -395778.4412 BOND = 1421.2738 ANGLE = 3757.2320 DIHED = 5407.0233 1-4 NB = 1794.4360 1-4 EEL = 24434.3096 VDWAALS = 52355.3695 EELEC = -484948.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 248756.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318119.8026 EKtot = 78048.4521 EPtot = -396168.2547 BOND = 1408.2439 ANGLE = 3684.3877 DIHED = 5405.0150 1-4 NB = 1778.0331 1-4 EEL = 24319.8603 VDWAALS = 52137.1582 EELEC = -484900.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 248757.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318120.1225 EKtot = 77974.8485 EPtot = -396094.9710 BOND = 1406.0548 ANGLE = 3744.7179 DIHED = 5388.6178 1-4 NB = 1784.0114 1-4 EEL = 24393.9332 VDWAALS = 52234.0878 EELEC = -485046.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 248758.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318119.1617 EKtot = 78053.1504 EPtot = -396172.3121 BOND = 1429.2884 ANGLE = 3733.4212 DIHED = 5341.6025 1-4 NB = 1778.6242 1-4 EEL = 24357.5603 VDWAALS = 52591.4306 EELEC = -485404.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 248759.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318119.5652 EKtot = 78086.4251 EPtot = -396205.9904 BOND = 1400.6949 ANGLE = 3727.2275 DIHED = 5378.6647 1-4 NB = 1793.7437 1-4 EEL = 24321.4864 VDWAALS = 52474.9314 EELEC = -485302.7389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 248760.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318120.7470 EKtot = 78144.6043 EPtot = -396265.3513 BOND = 1382.5972 ANGLE = 3762.7279 DIHED = 5376.1184 1-4 NB = 1782.0076 1-4 EEL = 24336.9016 VDWAALS = 52861.4570 EELEC = -485767.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1921E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 248761.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318121.2022 EKtot = 78238.0013 EPtot = -396359.2036 BOND = 1422.8905 ANGLE = 3770.9990 DIHED = 5344.1738 1-4 NB = 1794.2770 1-4 EEL = 24269.2582 VDWAALS = 52698.5120 EELEC = -485659.3140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 248762.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318119.4371 EKtot = 78270.7656 EPtot = -396390.2027 BOND = 1429.6294 ANGLE = 3689.7223 DIHED = 5361.2737 1-4 NB = 1767.8875 1-4 EEL = 24440.9801 VDWAALS = 52497.7598 EELEC = -485577.4555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 248763.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318120.9174 EKtot = 77986.1207 EPtot = -396107.0381 BOND = 1382.3963 ANGLE = 3729.1695 DIHED = 5387.2037 1-4 NB = 1800.2508 1-4 EEL = 24367.2089 VDWAALS = 52755.4513 EELEC = -485528.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 248764.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318119.6765 EKtot = 77997.5534 EPtot = -396117.2299 BOND = 1400.4681 ANGLE = 3746.4728 DIHED = 5382.7699 1-4 NB = 1781.0495 1-4 EEL = 24260.3417 VDWAALS = 52535.2965 EELEC = -485223.6285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 248765.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318120.1237 EKtot = 77847.5907 EPtot = -395967.7144 BOND = 1365.4624 ANGLE = 3789.1184 DIHED = 5356.6409 1-4 NB = 1829.4642 1-4 EEL = 24408.9595 VDWAALS = 51956.0291 EELEC = -484673.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 248766.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318119.8376 EKtot = 78109.3245 EPtot = -396229.1621 BOND = 1379.2623 ANGLE = 3703.0783 DIHED = 5347.4798 1-4 NB = 1766.0736 1-4 EEL = 24317.9231 VDWAALS = 52591.6965 EELEC = -485334.6757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 248767.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318119.4857 EKtot = 78257.4098 EPtot = -396376.8955 BOND = 1416.6205 ANGLE = 3663.5096 DIHED = 5349.6863 1-4 NB = 1823.3158 1-4 EEL = 24314.0416 VDWAALS = 52479.1005 EELEC = -485423.1698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 248768.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318118.5176 EKtot = 78156.0018 EPtot = -396274.5194 BOND = 1375.9652 ANGLE = 3676.9206 DIHED = 5384.5325 1-4 NB = 1803.7978 1-4 EEL = 24328.9684 VDWAALS = 52228.7552 EELEC = -485073.4590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 248769.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318118.8280 EKtot = 78042.6000 EPtot = -396161.4280 BOND = 1351.9571 ANGLE = 3722.9816 DIHED = 5337.5047 1-4 NB = 1803.5718 1-4 EEL = 24336.6324 VDWAALS = 52106.7657 EELEC = -484820.8412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 248770.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318119.7022 EKtot = 78196.8839 EPtot = -396316.5862 BOND = 1424.6472 ANGLE = 3774.9535 DIHED = 5388.6600 1-4 NB = 1784.0230 1-4 EEL = 24237.1000 VDWAALS = 52627.7347 EELEC = -485553.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 248771.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318119.7000 EKtot = 78047.8630 EPtot = -396167.5631 BOND = 1369.9269 ANGLE = 3770.9536 DIHED = 5354.1306 1-4 NB = 1783.8238 1-4 EEL = 24354.4037 VDWAALS = 52480.5967 EELEC = -485281.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8381E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 248772.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318119.9153 EKtot = 78456.3577 EPtot = -396576.2731 BOND = 1418.5449 ANGLE = 3674.1177 DIHED = 5345.9974 1-4 NB = 1750.9419 1-4 EEL = 24296.6019 VDWAALS = 52621.7665 EELEC = -485684.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 248773.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318119.2736 EKtot = 78109.7150 EPtot = -396228.9886 BOND = 1323.1822 ANGLE = 3757.2463 DIHED = 5299.9339 1-4 NB = 1792.5864 1-4 EEL = 24364.6092 VDWAALS = 52511.8560 EELEC = -485278.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 248774.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318120.9171 EKtot = 78087.2044 EPtot = -396208.1215 BOND = 1450.2266 ANGLE = 3683.4512 DIHED = 5318.0423 1-4 NB = 1772.7187 1-4 EEL = 24285.0798 VDWAALS = 52680.7759 EELEC = -485398.4160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 248775.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318119.4765 EKtot = 78231.3929 EPtot = -396350.8693 BOND = 1404.1994 ANGLE = 3733.5542 DIHED = 5364.1418 1-4 NB = 1756.9351 1-4 EEL = 24317.1462 VDWAALS = 52224.9884 EELEC = -485151.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 248776.000 TEMP(K) = 300.33 PRESS = 0.0 Etot = -318118.0385 EKtot = 77782.7020 EPtot = -395900.7405 BOND = 1401.9458 ANGLE = 3700.2218 DIHED = 5374.7407 1-4 NB = 1783.7992 1-4 EEL = 24398.4575 VDWAALS = 51950.6269 EELEC = -484510.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 248777.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318119.1184 EKtot = 78037.7388 EPtot = -396156.8572 BOND = 1380.9877 ANGLE = 3738.3900 DIHED = 5365.8198 1-4 NB = 1769.4459 1-4 EEL = 24311.7863 VDWAALS = 52548.2109 EELEC = -485271.4977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 248778.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318118.3560 EKtot = 77955.2749 EPtot = -396073.6309 BOND = 1419.1696 ANGLE = 3759.0676 DIHED = 5366.6771 1-4 NB = 1771.9787 1-4 EEL = 24276.1397 VDWAALS = 51829.1461 EELEC = -484495.8096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 248779.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318119.1741 EKtot = 78068.5132 EPtot = -396187.6873 BOND = 1393.9408 ANGLE = 3762.6608 DIHED = 5338.2133 1-4 NB = 1789.7183 1-4 EEL = 24326.6021 VDWAALS = 52563.8066 EELEC = -485362.6292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9763E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 248780.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318120.1891 EKtot = 77866.8895 EPtot = -395987.0786 BOND = 1407.9983 ANGLE = 3688.7400 DIHED = 5375.3046 1-4 NB = 1809.5972 1-4 EEL = 24388.6635 VDWAALS = 52473.9747 EELEC = -485131.3570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 248781.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318122.2090 EKtot = 78124.4092 EPtot = -396246.6181 BOND = 1333.8729 ANGLE = 3640.2455 DIHED = 5398.4989 1-4 NB = 1810.3173 1-4 EEL = 24401.8403 VDWAALS = 52780.3154 EELEC = -485611.7085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3626E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 248782.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318120.4839 EKtot = 78031.7965 EPtot = -396152.2804 BOND = 1407.7391 ANGLE = 3715.1575 DIHED = 5424.0331 1-4 NB = 1785.9340 1-4 EEL = 24331.9588 VDWAALS = 52216.9678 EELEC = -485034.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5312E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 248783.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318118.2019 EKtot = 78170.8125 EPtot = -396289.0144 BOND = 1458.9265 ANGLE = 3774.1660 DIHED = 5374.7568 1-4 NB = 1756.8620 1-4 EEL = 24285.7341 VDWAALS = 52768.6024 EELEC = -485708.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 248784.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318120.5946 EKtot = 77994.7433 EPtot = -396115.3379 BOND = 1349.7593 ANGLE = 3710.8959 DIHED = 5385.8497 1-4 NB = 1765.4133 1-4 EEL = 24356.1643 VDWAALS = 52358.6898 EELEC = -485042.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 248785.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318121.5544 EKtot = 78353.2031 EPtot = -396474.7574 BOND = 1390.8202 ANGLE = 3649.7558 DIHED = 5403.0120 1-4 NB = 1783.6594 1-4 EEL = 24333.7738 VDWAALS = 51853.1352 EELEC = -484888.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 248786.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318120.8040 EKtot = 78435.3439 EPtot = -396556.1479 BOND = 1360.6064 ANGLE = 3721.1452 DIHED = 5375.3928 1-4 NB = 1794.6508 1-4 EEL = 24336.3109 VDWAALS = 52354.0706 EELEC = -485498.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 248787.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318120.4922 EKtot = 78224.8105 EPtot = -396345.3028 BOND = 1403.2356 ANGLE = 3679.8359 DIHED = 5376.8213 1-4 NB = 1788.9620 1-4 EEL = 24412.8218 VDWAALS = 52798.8518 EELEC = -485805.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 248788.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318120.1520 EKtot = 78096.4707 EPtot = -396216.6227 BOND = 1364.4870 ANGLE = 3750.9300 DIHED = 5394.9762 1-4 NB = 1805.0789 1-4 EEL = 24297.2230 VDWAALS = 52092.2856 EELEC = -484921.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6718E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 248789.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318120.4724 EKtot = 77996.3183 EPtot = -396116.7907 BOND = 1419.2546 ANGLE = 3681.9983 DIHED = 5366.9177 1-4 NB = 1800.0263 1-4 EEL = 24295.6320 VDWAALS = 52425.1098 EELEC = -485105.7294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 248790.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318119.2252 EKtot = 77996.3193 EPtot = -396115.5445 BOND = 1402.0766 ANGLE = 3759.0890 DIHED = 5329.0406 1-4 NB = 1794.8735 1-4 EEL = 24338.0466 VDWAALS = 52398.1251 EELEC = -485136.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 248791.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318120.9223 EKtot = 78001.5652 EPtot = -396122.4875 BOND = 1392.5984 ANGLE = 3681.3996 DIHED = 5375.5445 1-4 NB = 1803.3706 1-4 EEL = 24303.8787 VDWAALS = 52529.7477 EELEC = -485209.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 248792.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -318119.6700 EKtot = 78545.7720 EPtot = -396665.4420 BOND = 1371.7817 ANGLE = 3782.8484 DIHED = 5381.4474 1-4 NB = 1776.3883 1-4 EEL = 24351.0439 VDWAALS = 52258.5660 EELEC = -485587.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 248793.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318119.6928 EKtot = 77955.4617 EPtot = -396075.1545 BOND = 1405.7470 ANGLE = 3750.7699 DIHED = 5374.2037 1-4 NB = 1794.6586 1-4 EEL = 24347.8904 VDWAALS = 52773.5590 EELEC = -485521.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 248794.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318121.2406 EKtot = 78106.8861 EPtot = -396228.1267 BOND = 1375.7050 ANGLE = 3771.0066 DIHED = 5391.5569 1-4 NB = 1803.5237 1-4 EEL = 24323.0057 VDWAALS = 52164.7731 EELEC = -485057.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 248795.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318121.4706 EKtot = 78044.8888 EPtot = -396166.3594 BOND = 1406.7051 ANGLE = 3638.8964 DIHED = 5353.2349 1-4 NB = 1796.6097 1-4 EEL = 24336.2930 VDWAALS = 52852.5624 EELEC = -485550.6608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 248796.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318121.0105 EKtot = 78448.0208 EPtot = -396569.0313 BOND = 1384.1524 ANGLE = 3739.4594 DIHED = 5334.4911 1-4 NB = 1784.3686 1-4 EEL = 24269.9083 VDWAALS = 52478.2343 EELEC = -485559.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 248797.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318121.5667 EKtot = 78240.4656 EPtot = -396362.0323 BOND = 1367.7970 ANGLE = 3692.5685 DIHED = 5358.8430 1-4 NB = 1779.5717 1-4 EEL = 24308.8562 VDWAALS = 52780.1339 EELEC = -485649.8025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 248798.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318121.6011 EKtot = 78195.6531 EPtot = -396317.2542 BOND = 1370.8621 ANGLE = 3698.5377 DIHED = 5368.2828 1-4 NB = 1780.0310 1-4 EEL = 24290.6557 VDWAALS = 52278.7053 EELEC = -485104.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 248799.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318121.5033 EKtot = 78178.6263 EPtot = -396300.1296 BOND = 1360.2964 ANGLE = 3753.2567 DIHED = 5364.7125 1-4 NB = 1791.4283 1-4 EEL = 24346.9206 VDWAALS = 51966.5310 EELEC = -484883.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 248800.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318121.1705 EKtot = 78226.3920 EPtot = -396347.5625 BOND = 1354.6664 ANGLE = 3707.1168 DIHED = 5335.7906 1-4 NB = 1782.5141 1-4 EEL = 24342.5577 VDWAALS = 52300.0791 EELEC = -485170.2872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6475E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 248800.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318119.9713 EKtot = 78119.0272 EPtot = -396238.9985 BOND = 1396.0866 ANGLE = 3707.7077 DIHED = 5378.1693 1-4 NB = 1786.4252 1-4 EEL = 24353.6745 VDWAALS = 52437.6981 EELEC = -485298.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8010E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 248800.000 TEMP(K) = 0.69 PRESS = 0.0 Etot = 0.9648 EKtot = 178.0313 EPtot = 178.4137 BOND = 30.9372 ANGLE = 46.5125 DIHED = 24.8240 1-4 NB = 18.1625 1-4 EEL = 43.6197 VDWAALS = 304.4992 EELEC = 376.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0738 Ewald error estimate: 0.4348E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9002.24 30.56 | Nonbond 19729.70 66.97 | Bond 3.76 0.01 | Angle 29.33 0.10 | Dihedral 117.87 0.40 | Shake 154.36 0.52 | RunMD 422.59 1.43 | Other 1.25 0.00 | ------------------------------ | Total 29461.11 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 883.11 3.00 | Build List 922.86 3.13 | --------------------------------- | Total 1805.97 6.13 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11383.12 38.64 | Exclude Masked 252.66 0.86 | Other 1233.63 4.19 | --------------------------------- | Total 12869.41 43.68 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 335.32 1.14 | Grid Charges 277.47 0.94 | Scalar Sum 1309.42 4.44 | Gradient Sum 456.66 1.55 | FFT 2618.62 8.89 | --------------------------------- | Total 4997.49 16.96 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 45.44 0.15 | Image Reassign 10.81 0.04 | FFT Reassign 0.05 0.00 | ------------------------------------ | Total 56.30 0.19 | Master Setup CPU time: 1.02 seconds | Master NonSetup CPU time: 31036.76 seconds | Master Total CPU time: 31037.78 seconds 8.62 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31122 seconds | Master Total wall time: 31123 seconds 8.65 hours