------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 02/16/2009 at 17:29:22 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod370.out | INPCRD: 123_1SVT_chainA_apo_prod369.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod370.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod370.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 =362800.000 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) = 362801.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318012.9985 EKtot = 78113.6261 EPtot = -396126.6246 BOND = 1417.6960 ANGLE = 3728.6330 DIHED = 5351.8977 1-4 NB = 1786.9677 1-4 EEL = 24353.2018 VDWAALS = 52321.0461 EELEC = -485086.0670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 362802.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318013.7013 EKtot = 78288.9718 EPtot = -396302.6731 BOND = 1398.7034 ANGLE = 3697.6445 DIHED = 5378.9516 1-4 NB = 1804.8723 1-4 EEL = 24407.3332 VDWAALS = 52798.8229 EELEC = -485789.0009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 362803.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318015.1696 EKtot = 78478.6481 EPtot = -396493.8177 BOND = 1390.9638 ANGLE = 3614.9460 DIHED = 5368.9930 1-4 NB = 1809.2812 1-4 EEL = 24491.0532 VDWAALS = 52384.1871 EELEC = -485553.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 362804.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318015.2734 EKtot = 78419.0055 EPtot = -396434.2789 BOND = 1366.1624 ANGLE = 3656.0101 DIHED = 5428.8577 1-4 NB = 1809.9849 1-4 EEL = 24419.6858 VDWAALS = 52699.7497 EELEC = -485814.7295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 362805.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318014.0449 EKtot = 78202.7641 EPtot = -396216.8090 BOND = 1409.9112 ANGLE = 3760.2439 DIHED = 5441.7667 1-4 NB = 1777.9544 1-4 EEL = 24289.6231 VDWAALS = 52200.3388 EELEC = -485096.6472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 362806.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318012.0506 EKtot = 77975.9900 EPtot = -395988.0406 BOND = 1412.1112 ANGLE = 3774.1035 DIHED = 5402.8913 1-4 NB = 1772.8423 1-4 EEL = 24352.0321 VDWAALS = 52650.9466 EELEC = -485352.9676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 362807.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318013.7260 EKtot = 77942.7662 EPtot = -395956.4922 BOND = 1366.3802 ANGLE = 3705.0950 DIHED = 5406.6239 1-4 NB = 1757.7549 1-4 EEL = 24339.6469 VDWAALS = 52275.4056 EELEC = -484807.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 362808.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318013.2352 EKtot = 78229.1682 EPtot = -396242.4034 BOND = 1413.2207 ANGLE = 3662.4670 DIHED = 5373.4402 1-4 NB = 1809.7447 1-4 EEL = 24378.7055 VDWAALS = 52236.1043 EELEC = -485116.0858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1313E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 362809.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318013.4855 EKtot = 78286.4431 EPtot = -396299.9287 BOND = 1372.8180 ANGLE = 3698.3970 DIHED = 5346.8449 1-4 NB = 1796.1027 1-4 EEL = 24384.5360 VDWAALS = 52632.9444 EELEC = -485531.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 362810.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318012.9787 EKtot = 78337.1726 EPtot = -396350.1513 BOND = 1345.4086 ANGLE = 3653.2788 DIHED = 5430.3239 1-4 NB = 1786.6198 1-4 EEL = 24308.6080 VDWAALS = 52807.8475 EELEC = -485682.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 362811.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318014.1241 EKtot = 78161.4200 EPtot = -396175.5442 BOND = 1439.0395 ANGLE = 3656.7741 DIHED = 5414.7182 1-4 NB = 1744.5059 1-4 EEL = 24353.8457 VDWAALS = 52173.7432 EELEC = -484958.1708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8060E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 362812.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318013.6952 EKtot = 78135.3672 EPtot = -396149.0624 BOND = 1398.2206 ANGLE = 3649.3108 DIHED = 5386.2360 1-4 NB = 1808.5051 1-4 EEL = 24336.3476 VDWAALS = 52367.1598 EELEC = -485094.8423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 362813.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318014.3994 EKtot = 78072.1951 EPtot = -396086.5946 BOND = 1404.7140 ANGLE = 3716.4461 DIHED = 5363.8973 1-4 NB = 1799.2328 1-4 EEL = 24373.1800 VDWAALS = 53080.8198 EELEC = -485824.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 362814.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318014.8202 EKtot = 77939.9117 EPtot = -395954.7319 BOND = 1346.4546 ANGLE = 3665.3317 DIHED = 5389.1896 1-4 NB = 1801.9646 1-4 EEL = 24364.5242 VDWAALS = 52342.8085 EELEC = -484865.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 362815.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318015.7632 EKtot = 78397.3493 EPtot = -396413.1125 BOND = 1399.8576 ANGLE = 3706.0976 DIHED = 5408.8509 1-4 NB = 1792.8507 1-4 EEL = 24368.1580 VDWAALS = 52122.2729 EELEC = -485211.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6775E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 362816.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318013.0046 EKtot = 77999.4977 EPtot = -396012.5023 BOND = 1327.2839 ANGLE = 3737.3412 DIHED = 5343.6773 1-4 NB = 1802.9743 1-4 EEL = 24375.1218 VDWAALS = 51763.7573 EELEC = -484362.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 362817.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318013.0658 EKtot = 78146.1949 EPtot = -396159.2606 BOND = 1387.5243 ANGLE = 3709.1320 DIHED = 5405.0417 1-4 NB = 1793.9823 1-4 EEL = 24367.5123 VDWAALS = 52037.3707 EELEC = -484859.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 362818.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318014.0303 EKtot = 78208.4408 EPtot = -396222.4711 BOND = 1299.9139 ANGLE = 3740.5784 DIHED = 5411.4821 1-4 NB = 1800.0531 1-4 EEL = 24392.1046 VDWAALS = 52542.1433 EELEC = -485408.7465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3575E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 362819.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318014.2058 EKtot = 78032.5112 EPtot = -396046.7170 BOND = 1397.8660 ANGLE = 3696.2628 DIHED = 5370.4596 1-4 NB = 1788.0154 1-4 EEL = 24366.3162 VDWAALS = 52158.1650 EELEC = -484823.8020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 362820.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318014.7112 EKtot = 78100.1484 EPtot = -396114.8596 BOND = 1408.9643 ANGLE = 3752.9876 DIHED = 5358.1439 1-4 NB = 1796.4498 1-4 EEL = 24384.4883 VDWAALS = 52575.6443 EELEC = -485391.5378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 362821.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318014.7100 EKtot = 78200.2553 EPtot = -396214.9653 BOND = 1400.4031 ANGLE = 3769.6671 DIHED = 5417.9457 1-4 NB = 1804.4049 1-4 EEL = 24392.2250 VDWAALS = 52048.5231 EELEC = -485048.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 362822.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318014.6416 EKtot = 78123.6053 EPtot = -396138.2469 BOND = 1437.7683 ANGLE = 3763.4511 DIHED = 5381.7077 1-4 NB = 1777.2981 1-4 EEL = 24338.5180 VDWAALS = 52077.8464 EELEC = -484914.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 362823.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318015.0335 EKtot = 78171.7559 EPtot = -396186.7894 BOND = 1380.8312 ANGLE = 3822.2733 DIHED = 5346.8320 1-4 NB = 1776.2200 1-4 EEL = 24270.0766 VDWAALS = 52673.3107 EELEC = -485456.3333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5991E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 362824.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318016.6363 EKtot = 78158.2310 EPtot = -396174.8673 BOND = 1400.2593 ANGLE = 3770.3982 DIHED = 5410.6167 1-4 NB = 1804.1916 1-4 EEL = 24293.0337 VDWAALS = 52216.4438 EELEC = -485069.8106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 362825.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318016.0608 EKtot = 78340.5572 EPtot = -396356.6180 BOND = 1456.7672 ANGLE = 3690.4311 DIHED = 5411.6471 1-4 NB = 1794.6568 1-4 EEL = 24409.1685 VDWAALS = 52842.2194 EELEC = -485961.5080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 362826.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318015.0361 EKtot = 78311.9300 EPtot = -396326.9661 BOND = 1407.1563 ANGLE = 3707.1565 DIHED = 5414.5516 1-4 NB = 1792.0600 1-4 EEL = 24395.2688 VDWAALS = 52742.9355 EELEC = -485786.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 362827.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318014.1321 EKtot = 77998.8492 EPtot = -396012.9813 BOND = 1395.2600 ANGLE = 3753.2545 DIHED = 5378.6800 1-4 NB = 1787.1530 1-4 EEL = 24387.7051 VDWAALS = 52461.9809 EELEC = -485177.0149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 362828.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318015.6669 EKtot = 78367.0321 EPtot = -396382.6990 BOND = 1406.9771 ANGLE = 3622.5164 DIHED = 5388.0115 1-4 NB = 1810.0832 1-4 EEL = 24383.1381 VDWAALS = 52180.7143 EELEC = -485174.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 362829.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318014.2993 EKtot = 77812.9576 EPtot = -395827.2569 BOND = 1415.1035 ANGLE = 3801.7219 DIHED = 5368.4014 1-4 NB = 1790.2065 1-4 EEL = 24303.0431 VDWAALS = 52507.0459 EELEC = -485012.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 362830.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318013.7777 EKtot = 78279.6386 EPtot = -396293.4163 BOND = 1365.6362 ANGLE = 3725.9674 DIHED = 5341.2838 1-4 NB = 1802.9365 1-4 EEL = 24399.5663 VDWAALS = 52427.6412 EELEC = -485356.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 362831.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318014.1363 EKtot = 78164.5195 EPtot = -396178.6559 BOND = 1364.9682 ANGLE = 3651.0232 DIHED = 5369.7598 1-4 NB = 1813.7588 1-4 EEL = 24431.5173 VDWAALS = 52893.2769 EELEC = -485702.9600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 362832.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318015.7257 EKtot = 78207.1750 EPtot = -396222.9006 BOND = 1413.5843 ANGLE = 3656.3994 DIHED = 5432.2176 1-4 NB = 1796.6530 1-4 EEL = 24339.9489 VDWAALS = 52356.5615 EELEC = -485218.2654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 362833.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318015.7799 EKtot = 78215.8158 EPtot = -396231.5957 BOND = 1336.7637 ANGLE = 3746.7167 DIHED = 5396.4485 1-4 NB = 1816.6822 1-4 EEL = 24360.9097 VDWAALS = 52814.7649 EELEC = -485703.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 362834.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318013.0393 EKtot = 78298.6332 EPtot = -396311.6725 BOND = 1408.6115 ANGLE = 3716.1092 DIHED = 5391.1123 1-4 NB = 1795.0212 1-4 EEL = 24385.6004 VDWAALS = 52178.9277 EELEC = -485187.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 362835.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318014.0017 EKtot = 77842.3107 EPtot = -395856.3124 BOND = 1393.8997 ANGLE = 3728.5941 DIHED = 5282.6474 1-4 NB = 1780.0035 1-4 EEL = 24329.8438 VDWAALS = 52303.5970 EELEC = -484674.8980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 362836.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318015.7554 EKtot = 78195.6644 EPtot = -396211.4198 BOND = 1395.4066 ANGLE = 3716.4543 DIHED = 5391.4914 1-4 NB = 1780.8576 1-4 EEL = 24329.0850 VDWAALS = 52290.7693 EELEC = -485115.4839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 362837.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318013.3711 EKtot = 78039.9095 EPtot = -396053.2806 BOND = 1408.5516 ANGLE = 3745.1039 DIHED = 5389.1451 1-4 NB = 1786.5023 1-4 EEL = 24376.6225 VDWAALS = 52552.8431 EELEC = -485312.0489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 362838.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318015.3155 EKtot = 78360.3511 EPtot = -396375.6666 BOND = 1352.4638 ANGLE = 3672.1007 DIHED = 5333.6291 1-4 NB = 1822.5144 1-4 EEL = 24378.7222 VDWAALS = 52358.3923 EELEC = -485293.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 362839.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318015.5645 EKtot = 78263.9523 EPtot = -396279.5169 BOND = 1388.0716 ANGLE = 3699.2534 DIHED = 5392.3258 1-4 NB = 1835.8397 1-4 EEL = 24438.8106 VDWAALS = 51895.7223 EELEC = -484929.5401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3869E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 362840.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318016.2780 EKtot = 78275.7932 EPtot = -396292.0712 BOND = 1365.1384 ANGLE = 3654.2586 DIHED = 5395.0776 1-4 NB = 1803.2108 1-4 EEL = 24398.5678 VDWAALS = 52433.3517 EELEC = -485341.6761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 362841.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318013.5293 EKtot = 78322.6093 EPtot = -396336.1386 BOND = 1428.8340 ANGLE = 3762.4976 DIHED = 5344.0688 1-4 NB = 1799.8474 1-4 EEL = 24341.9246 VDWAALS = 52199.5557 EELEC = -485212.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 362842.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318014.2378 EKtot = 77944.0105 EPtot = -395958.2483 BOND = 1416.1355 ANGLE = 3790.9291 DIHED = 5401.4928 1-4 NB = 1780.7866 1-4 EEL = 24288.2986 VDWAALS = 52632.9824 EELEC = -485268.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 362843.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318014.5742 EKtot = 78083.7882 EPtot = -396098.3624 BOND = 1349.8512 ANGLE = 3652.7996 DIHED = 5389.7818 1-4 NB = 1808.3752 1-4 EEL = 24407.4702 VDWAALS = 52432.5407 EELEC = -485139.1810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 362844.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318012.9376 EKtot = 78290.1547 EPtot = -396303.0923 BOND = 1419.9740 ANGLE = 3811.8493 DIHED = 5331.2143 1-4 NB = 1776.3282 1-4 EEL = 24386.4899 VDWAALS = 52192.2268 EELEC = -485221.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 362845.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318013.7644 EKtot = 78244.5689 EPtot = -396258.3333 BOND = 1448.9445 ANGLE = 3683.2043 DIHED = 5408.1399 1-4 NB = 1764.1230 1-4 EEL = 24320.4220 VDWAALS = 52967.0852 EELEC = -485850.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6596E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 362846.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318013.3392 EKtot = 78114.3123 EPtot = -396127.6514 BOND = 1386.0170 ANGLE = 3705.8299 DIHED = 5383.6898 1-4 NB = 1782.0637 1-4 EEL = 24365.0102 VDWAALS = 52385.6110 EELEC = -485135.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 362847.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318011.5795 EKtot = 77768.1921 EPtot = -395779.7716 BOND = 1399.2334 ANGLE = 3741.9078 DIHED = 5353.7039 1-4 NB = 1809.1039 1-4 EEL = 24399.0355 VDWAALS = 52955.3972 EELEC = -485438.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 362848.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318013.7436 EKtot = 78085.4591 EPtot = -396099.2027 BOND = 1349.5400 ANGLE = 3682.0866 DIHED = 5387.6120 1-4 NB = 1802.2927 1-4 EEL = 24420.9600 VDWAALS = 52627.3113 EELEC = -485369.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 362849.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318013.1243 EKtot = 78348.3118 EPtot = -396361.4362 BOND = 1375.7142 ANGLE = 3694.1400 DIHED = 5383.9448 1-4 NB = 1765.2451 1-4 EEL = 24415.5751 VDWAALS = 52962.7364 EELEC = -485958.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 362850.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318015.5615 EKtot = 78454.4851 EPtot = -396470.0466 BOND = 1441.1480 ANGLE = 3666.5971 DIHED = 5371.6465 1-4 NB = 1771.2805 1-4 EEL = 24321.0561 VDWAALS = 52609.2558 EELEC = -485651.0306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8974E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 362851.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318014.5680 EKtot = 78177.9707 EPtot = -396192.5387 BOND = 1422.2843 ANGLE = 3725.0528 DIHED = 5391.5471 1-4 NB = 1788.4241 1-4 EEL = 24421.2488 VDWAALS = 52355.1454 EELEC = -485296.2411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 362852.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318013.7417 EKtot = 78070.6175 EPtot = -396084.3591 BOND = 1423.7872 ANGLE = 3690.5488 DIHED = 5365.9188 1-4 NB = 1779.6065 1-4 EEL = 24374.8213 VDWAALS = 52592.6529 EELEC = -485311.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 362853.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318014.8673 EKtot = 78117.6449 EPtot = -396132.5123 BOND = 1340.5495 ANGLE = 3731.8246 DIHED = 5353.9384 1-4 NB = 1807.3638 1-4 EEL = 24403.7003 VDWAALS = 52902.5498 EELEC = -485672.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 362854.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318013.5252 EKtot = 78365.1735 EPtot = -396378.6987 BOND = 1363.1794 ANGLE = 3743.9320 DIHED = 5362.8882 1-4 NB = 1829.1499 1-4 EEL = 24428.3764 VDWAALS = 52706.2298 EELEC = -485812.4545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 362855.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318015.0298 EKtot = 78236.0377 EPtot = -396251.0675 BOND = 1416.8979 ANGLE = 3659.5686 DIHED = 5353.1893 1-4 NB = 1805.4425 1-4 EEL = 24383.0404 VDWAALS = 52458.0502 EELEC = -485327.2563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5717E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 362856.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318013.4672 EKtot = 78287.8482 EPtot = -396301.3155 BOND = 1370.9630 ANGLE = 3716.3394 DIHED = 5356.4149 1-4 NB = 1781.3245 1-4 EEL = 24413.1350 VDWAALS = 52257.2344 EELEC = -485196.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 362857.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318012.8865 EKtot = 78205.7374 EPtot = -396218.6240 BOND = 1409.7480 ANGLE = 3727.6378 DIHED = 5375.7885 1-4 NB = 1779.3294 1-4 EEL = 24312.0669 VDWAALS = 52729.4968 EELEC = -485552.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 362858.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318013.1640 EKtot = 78190.3583 EPtot = -396203.5223 BOND = 1425.9551 ANGLE = 3642.3320 DIHED = 5374.8773 1-4 NB = 1798.5515 1-4 EEL = 24398.3765 VDWAALS = 52591.0373 EELEC = -485434.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 362859.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318013.5897 EKtot = 78334.2956 EPtot = -396347.8853 BOND = 1372.6022 ANGLE = 3671.2421 DIHED = 5357.4231 1-4 NB = 1800.2412 1-4 EEL = 24402.6704 VDWAALS = 52933.5449 EELEC = -485885.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1500E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 362860.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318012.2543 EKtot = 78127.9938 EPtot = -396140.2481 BOND = 1465.0416 ANGLE = 3673.3773 DIHED = 5368.9399 1-4 NB = 1783.0076 1-4 EEL = 24451.8454 VDWAALS = 52658.8334 EELEC = -485541.2934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7278E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 362861.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318014.4314 EKtot = 78055.9509 EPtot = -396070.3822 BOND = 1395.0025 ANGLE = 3694.1655 DIHED = 5412.6056 1-4 NB = 1806.5052 1-4 EEL = 24364.2901 VDWAALS = 52067.4746 EELEC = -484810.4257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 362862.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318015.7729 EKtot = 78263.4467 EPtot = -396279.2196 BOND = 1380.8619 ANGLE = 3635.6513 DIHED = 5353.1938 1-4 NB = 1793.0688 1-4 EEL = 24348.3672 VDWAALS = 52898.5033 EELEC = -485688.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 362863.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318015.4109 EKtot = 78011.2906 EPtot = -396026.7014 BOND = 1359.3678 ANGLE = 3682.1845 DIHED = 5393.6604 1-4 NB = 1804.3388 1-4 EEL = 24388.7810 VDWAALS = 51970.0507 EELEC = -484625.0846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 362864.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318015.2488 EKtot = 78048.0770 EPtot = -396063.3259 BOND = 1386.6568 ANGLE = 3678.7858 DIHED = 5381.5361 1-4 NB = 1818.1328 1-4 EEL = 24366.9687 VDWAALS = 52937.4202 EELEC = -485632.8262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 362865.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318012.8271 EKtot = 78110.1163 EPtot = -396122.9434 BOND = 1439.8431 ANGLE = 3699.5595 DIHED = 5335.9364 1-4 NB = 1800.5025 1-4 EEL = 24372.5602 VDWAALS = 52504.3292 EELEC = -485275.6743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 362866.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318015.0992 EKtot = 78137.8909 EPtot = -396152.9901 BOND = 1358.2923 ANGLE = 3733.3011 DIHED = 5389.9955 1-4 NB = 1741.5430 1-4 EEL = 24325.2428 VDWAALS = 52645.3581 EELEC = -485346.7229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 362867.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318013.7790 EKtot = 78122.1234 EPtot = -396135.9024 BOND = 1416.5468 ANGLE = 3668.7635 DIHED = 5379.1509 1-4 NB = 1796.4809 1-4 EEL = 24314.1153 VDWAALS = 52828.1838 EELEC = -485539.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 362868.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318015.0271 EKtot = 78490.6247 EPtot = -396505.6518 BOND = 1423.0697 ANGLE = 3651.8542 DIHED = 5356.5221 1-4 NB = 1786.2875 1-4 EEL = 24344.3446 VDWAALS = 52609.2825 EELEC = -485677.0124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2759E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 362869.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318013.7696 EKtot = 78124.9354 EPtot = -396138.7050 BOND = 1382.8845 ANGLE = 3704.1747 DIHED = 5342.9511 1-4 NB = 1811.1227 1-4 EEL = 24316.1931 VDWAALS = 52094.2101 EELEC = -484790.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 362870.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -318013.2832 EKtot = 78354.4009 EPtot = -396367.6841 BOND = 1386.1603 ANGLE = 3711.8387 DIHED = 5367.6540 1-4 NB = 1771.1746 1-4 EEL = 24366.2860 VDWAALS = 52558.2218 EELEC = -485529.0197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 362871.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318011.9865 EKtot = 78089.0818 EPtot = -396101.0683 BOND = 1323.1793 ANGLE = 3730.5604 DIHED = 5384.2352 1-4 NB = 1789.9835 1-4 EEL = 24316.4675 VDWAALS = 52429.0454 EELEC = -485074.5395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 362872.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318013.6435 EKtot = 77839.9084 EPtot = -395853.5519 BOND = 1399.8007 ANGLE = 3764.0693 DIHED = 5373.6465 1-4 NB = 1799.4811 1-4 EEL = 24322.0473 VDWAALS = 51910.8652 EELEC = -484423.4620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 362873.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318014.9036 EKtot = 77935.4587 EPtot = -395950.3623 BOND = 1348.6653 ANGLE = 3740.4148 DIHED = 5428.8593 1-4 NB = 1822.1378 1-4 EEL = 24277.8531 VDWAALS = 51819.1066 EELEC = -484387.3993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 362874.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -318014.2738 EKtot = 78456.4892 EPtot = -396470.7631 BOND = 1414.6458 ANGLE = 3740.9260 DIHED = 5361.1446 1-4 NB = 1782.3171 1-4 EEL = 24287.4171 VDWAALS = 51938.6884 EELEC = -484995.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5517E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 362875.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318014.2850 EKtot = 78047.4143 EPtot = -396061.6993 BOND = 1400.0292 ANGLE = 3682.8495 DIHED = 5385.2068 1-4 NB = 1802.5319 1-4 EEL = 24354.5084 VDWAALS = 52086.0622 EELEC = -484772.8872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 362876.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318015.1575 EKtot = 78384.4035 EPtot = -396399.5610 BOND = 1417.2932 ANGLE = 3703.9119 DIHED = 5378.8559 1-4 NB = 1778.7889 1-4 EEL = 24356.2011 VDWAALS = 53229.6019 EELEC = -486264.2139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 362877.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318014.0118 EKtot = 78178.0789 EPtot = -396192.0907 BOND = 1390.8048 ANGLE = 3739.7486 DIHED = 5364.5212 1-4 NB = 1792.3604 1-4 EEL = 24356.7480 VDWAALS = 52675.0428 EELEC = -485511.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 362878.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318015.0383 EKtot = 78365.0554 EPtot = -396380.0938 BOND = 1436.6959 ANGLE = 3750.1373 DIHED = 5370.2102 1-4 NB = 1783.3570 1-4 EEL = 24333.3529 VDWAALS = 52624.6642 EELEC = -485678.5113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 362879.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318013.7457 EKtot = 78126.6020 EPtot = -396140.3477 BOND = 1389.8294 ANGLE = 3774.8710 DIHED = 5415.4864 1-4 NB = 1790.0989 1-4 EEL = 24359.4531 VDWAALS = 52581.3713 EELEC = -485451.4578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 362880.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318013.9727 EKtot = 78317.7970 EPtot = -396331.7697 BOND = 1386.0510 ANGLE = 3735.5912 DIHED = 5376.1554 1-4 NB = 1783.2167 1-4 EEL = 24413.9206 VDWAALS = 52431.3673 EELEC = -485458.0720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 362881.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318012.8563 EKtot = 78141.0297 EPtot = -396153.8860 BOND = 1420.0067 ANGLE = 3712.6920 DIHED = 5387.5979 1-4 NB = 1806.4918 1-4 EEL = 24392.9137 VDWAALS = 53315.2829 EELEC = -486188.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 362882.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318014.1642 EKtot = 78241.3573 EPtot = -396255.5215 BOND = 1445.0466 ANGLE = 3720.3010 DIHED = 5355.6874 1-4 NB = 1756.1633 1-4 EEL = 24295.0063 VDWAALS = 52842.8088 EELEC = -485670.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 362883.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318012.3315 EKtot = 78064.8726 EPtot = -396077.2041 BOND = 1373.4176 ANGLE = 3767.5409 DIHED = 5377.0416 1-4 NB = 1819.6604 1-4 EEL = 24350.8187 VDWAALS = 52649.3197 EELEC = -485415.0030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 362884.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318013.7277 EKtot = 78221.2196 EPtot = -396234.9474 BOND = 1393.9926 ANGLE = 3761.2330 DIHED = 5435.4913 1-4 NB = 1767.5008 1-4 EEL = 24253.6375 VDWAALS = 52378.9066 EELEC = -485225.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 362885.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318015.2579 EKtot = 77801.5256 EPtot = -395816.7835 BOND = 1387.3903 ANGLE = 3675.7434 DIHED = 5428.7067 1-4 NB = 1793.3432 1-4 EEL = 24336.9962 VDWAALS = 53060.1707 EELEC = -485499.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 362886.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318013.1081 EKtot = 78159.1062 EPtot = -396172.2144 BOND = 1411.9241 ANGLE = 3745.6169 DIHED = 5408.4687 1-4 NB = 1795.7437 1-4 EEL = 24389.1872 VDWAALS = 52461.6779 EELEC = -485384.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 362887.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318013.7219 EKtot = 78279.6481 EPtot = -396293.3700 BOND = 1492.3029 ANGLE = 3728.6843 DIHED = 5389.8207 1-4 NB = 1791.2095 1-4 EEL = 24307.7300 VDWAALS = 52275.9336 EELEC = -485279.0509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 362888.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318013.6618 EKtot = 78070.4838 EPtot = -396084.1456 BOND = 1382.4582 ANGLE = 3707.9432 DIHED = 5381.9151 1-4 NB = 1813.2590 1-4 EEL = 24432.4982 VDWAALS = 52616.2285 EELEC = -485418.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 362889.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318012.2723 EKtot = 77989.7709 EPtot = -396002.0432 BOND = 1384.2381 ANGLE = 3689.5112 DIHED = 5357.8537 1-4 NB = 1828.1569 1-4 EEL = 24406.4660 VDWAALS = 52163.1177 EELEC = -484831.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 362890.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318013.4479 EKtot = 78363.1926 EPtot = -396376.6405 BOND = 1352.7788 ANGLE = 3671.4167 DIHED = 5378.5879 1-4 NB = 1795.2969 1-4 EEL = 24291.0363 VDWAALS = 52209.1327 EELEC = -485074.8899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 362891.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318014.6082 EKtot = 78371.9709 EPtot = -396386.5792 BOND = 1380.2351 ANGLE = 3743.2051 DIHED = 5418.6374 1-4 NB = 1801.9879 1-4 EEL = 24377.8760 VDWAALS = 52206.2518 EELEC = -485314.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 362892.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318014.3965 EKtot = 78177.3723 EPtot = -396191.7688 BOND = 1352.7693 ANGLE = 3722.7049 DIHED = 5395.3826 1-4 NB = 1805.9895 1-4 EEL = 24373.1681 VDWAALS = 52238.3149 EELEC = -485080.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 362893.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318013.0472 EKtot = 78215.9968 EPtot = -396229.0441 BOND = 1348.9348 ANGLE = 3775.4405 DIHED = 5385.9120 1-4 NB = 1814.5756 1-4 EEL = 24390.3739 VDWAALS = 52748.6704 EELEC = -485692.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 362894.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318013.6691 EKtot = 77971.0471 EPtot = -395984.7162 BOND = 1388.3089 ANGLE = 3659.9965 DIHED = 5371.7819 1-4 NB = 1811.3360 1-4 EEL = 24379.5434 VDWAALS = 52496.0284 EELEC = -485091.7112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 362895.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318014.4642 EKtot = 78288.3172 EPtot = -396302.7814 BOND = 1390.2480 ANGLE = 3674.2215 DIHED = 5375.0567 1-4 NB = 1795.9078 1-4 EEL = 24333.1459 VDWAALS = 52482.7253 EELEC = -485354.0867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 362896.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318014.2221 EKtot = 78281.0656 EPtot = -396295.2877 BOND = 1406.0923 ANGLE = 3632.5671 DIHED = 5378.0438 1-4 NB = 1818.4432 1-4 EEL = 24351.7407 VDWAALS = 52303.3662 EELEC = -485185.5410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 362897.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318014.1817 EKtot = 77950.7675 EPtot = -395964.9493 BOND = 1397.3384 ANGLE = 3619.7996 DIHED = 5373.5829 1-4 NB = 1798.8616 1-4 EEL = 24352.4685 VDWAALS = 52863.8346 EELEC = -485370.8349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 362898.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318013.3298 EKtot = 78044.0162 EPtot = -396057.3459 BOND = 1391.1865 ANGLE = 3726.4143 DIHED = 5365.7591 1-4 NB = 1819.7384 1-4 EEL = 24312.6977 VDWAALS = 52729.6240 EELEC = -485402.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 362899.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318013.5806 EKtot = 78297.1099 EPtot = -396310.6905 BOND = 1409.5214 ANGLE = 3714.8257 DIHED = 5361.6436 1-4 NB = 1779.0803 1-4 EEL = 24340.4362 VDWAALS = 52883.2500 EELEC = -485799.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6861E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 362900.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318013.6151 EKtot = 78440.8754 EPtot = -396454.4904 BOND = 1429.0892 ANGLE = 3759.8779 DIHED = 5362.4120 1-4 NB = 1766.4525 1-4 EEL = 24266.9054 VDWAALS = 52848.3338 EELEC = -485887.5611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9273E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 362901.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318013.3188 EKtot = 77981.7780 EPtot = -395995.0968 BOND = 1369.3687 ANGLE = 3799.0923 DIHED = 5370.6456 1-4 NB = 1824.8123 1-4 EEL = 24385.6842 VDWAALS = 52868.9345 EELEC = -485613.6345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9951E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 362902.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318014.0863 EKtot = 78075.7942 EPtot = -396089.8804 BOND = 1398.7759 ANGLE = 3757.9543 DIHED = 5362.8114 1-4 NB = 1780.6991 1-4 EEL = 24310.1504 VDWAALS = 52673.8235 EELEC = -485374.0949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5240E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 362903.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318012.7162 EKtot = 78246.6991 EPtot = -396259.4153 BOND = 1387.7022 ANGLE = 3712.0798 DIHED = 5361.1672 1-4 NB = 1768.8481 1-4 EEL = 24341.0523 VDWAALS = 52821.6453 EELEC = -485651.9102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 362904.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318014.2153 EKtot = 78223.7053 EPtot = -396237.9207 BOND = 1400.6764 ANGLE = 3676.4469 DIHED = 5389.3666 1-4 NB = 1815.8226 1-4 EEL = 24386.7838 VDWAALS = 52940.0819 EELEC = -485847.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 362905.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318015.0329 EKtot = 78143.7107 EPtot = -396158.7437 BOND = 1399.3619 ANGLE = 3707.0868 DIHED = 5366.6772 1-4 NB = 1793.1833 1-4 EEL = 24370.5501 VDWAALS = 51842.0091 EELEC = -484637.6121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 362906.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318013.5303 EKtot = 77964.0783 EPtot = -395977.6087 BOND = 1403.2576 ANGLE = 3717.4315 DIHED = 5330.2307 1-4 NB = 1813.4309 1-4 EEL = 24342.4030 VDWAALS = 52233.1859 EELEC = -484817.5482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 362907.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318014.5182 EKtot = 78355.8357 EPtot = -396370.3538 BOND = 1349.6376 ANGLE = 3754.5063 DIHED = 5382.6037 1-4 NB = 1809.3705 1-4 EEL = 24396.8687 VDWAALS = 53060.6064 EELEC = -486123.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1932E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 362908.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318013.2593 EKtot = 78396.1499 EPtot = -396409.4092 BOND = 1440.5747 ANGLE = 3729.0138 DIHED = 5372.7455 1-4 NB = 1802.7208 1-4 EEL = 24346.5868 VDWAALS = 52351.9217 EELEC = -485452.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 362909.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318013.0848 EKtot = 77793.0709 EPtot = -395806.1557 BOND = 1390.7261 ANGLE = 3718.4153 DIHED = 5415.1863 1-4 NB = 1800.8964 1-4 EEL = 24376.8880 VDWAALS = 52464.5501 EELEC = -484972.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7638E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 362910.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318015.1246 EKtot = 78225.4740 EPtot = -396240.5986 BOND = 1394.5488 ANGLE = 3757.8174 DIHED = 5353.6639 1-4 NB = 1773.8067 1-4 EEL = 24286.9557 VDWAALS = 52621.6396 EELEC = -485429.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8948E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 362911.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318014.8312 EKtot = 78362.7519 EPtot = -396377.5831 BOND = 1441.0350 ANGLE = 3674.7326 DIHED = 5376.5961 1-4 NB = 1777.7231 1-4 EEL = 24345.7684 VDWAALS = 52761.8830 EELEC = -485755.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 362912.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318013.7918 EKtot = 78251.3207 EPtot = -396265.1125 BOND = 1378.0658 ANGLE = 3767.6647 DIHED = 5339.1562 1-4 NB = 1800.3033 1-4 EEL = 24364.4206 VDWAALS = 52021.7434 EELEC = -484936.4665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 362913.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318015.0231 EKtot = 77878.7345 EPtot = -395893.7576 BOND = 1409.7506 ANGLE = 3739.3853 DIHED = 5323.2086 1-4 NB = 1794.7208 1-4 EEL = 24352.7183 VDWAALS = 52520.6479 EELEC = -485034.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 362914.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318014.4293 EKtot = 77903.0622 EPtot = -395917.4915 BOND = 1420.4096 ANGLE = 3726.9826 DIHED = 5351.3418 1-4 NB = 1826.9191 1-4 EEL = 24375.4550 VDWAALS = 52286.1771 EELEC = -484904.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 362915.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318013.0318 EKtot = 78149.2943 EPtot = -396162.3262 BOND = 1391.4440 ANGLE = 3843.0008 DIHED = 5377.4387 1-4 NB = 1782.7825 1-4 EEL = 24322.4637 VDWAALS = 51546.7637 EELEC = -484426.2195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 362916.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318014.4881 EKtot = 78232.2497 EPtot = -396246.7378 BOND = 1368.3401 ANGLE = 3747.1753 DIHED = 5385.9956 1-4 NB = 1787.9799 1-4 EEL = 24301.4376 VDWAALS = 52695.3803 EELEC = -485533.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 362917.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318013.6896 EKtot = 78301.2345 EPtot = -396314.9241 BOND = 1391.2234 ANGLE = 3780.0737 DIHED = 5376.0729 1-4 NB = 1813.7498 1-4 EEL = 24399.3612 VDWAALS = 52508.5731 EELEC = -485583.9781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 362918.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318013.8204 EKtot = 78217.2762 EPtot = -396231.0966 BOND = 1425.6126 ANGLE = 3723.6532 DIHED = 5405.5802 1-4 NB = 1780.5706 1-4 EEL = 24272.4801 VDWAALS = 52046.2044 EELEC = -484885.1978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2565E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 362919.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318014.1196 EKtot = 78169.8514 EPtot = -396183.9709 BOND = 1438.4423 ANGLE = 3719.2017 DIHED = 5383.7189 1-4 NB = 1815.2769 1-4 EEL = 24384.8839 VDWAALS = 52400.8884 EELEC = -485326.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 362920.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318013.8532 EKtot = 78261.9031 EPtot = -396275.7562 BOND = 1441.9053 ANGLE = 3677.4018 DIHED = 5352.6984 1-4 NB = 1800.4212 1-4 EEL = 24328.1200 VDWAALS = 52739.8484 EELEC = -485616.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 362921.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318013.4419 EKtot = 78271.3976 EPtot = -396284.8395 BOND = 1390.3137 ANGLE = 3689.9015 DIHED = 5359.9063 1-4 NB = 1794.3444 1-4 EEL = 24348.2071 VDWAALS = 52344.2437 EELEC = -485211.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 362922.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318013.5104 EKtot = 78122.6743 EPtot = -396136.1847 BOND = 1424.4279 ANGLE = 3687.2300 DIHED = 5380.2894 1-4 NB = 1814.7312 1-4 EEL = 24343.8562 VDWAALS = 52478.6621 EELEC = -485265.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 362923.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318012.9847 EKtot = 78147.4951 EPtot = -396160.4798 BOND = 1427.8036 ANGLE = 3778.5295 DIHED = 5347.2107 1-4 NB = 1785.0431 1-4 EEL = 24285.5732 VDWAALS = 52467.0575 EELEC = -485251.6975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 362924.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318014.0456 EKtot = 78301.7982 EPtot = -396315.8438 BOND = 1389.6296 ANGLE = 3755.0293 DIHED = 5383.6054 1-4 NB = 1787.9105 1-4 EEL = 24361.5609 VDWAALS = 52668.9853 EELEC = -485662.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3184E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 362925.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318014.9177 EKtot = 77894.7766 EPtot = -395909.6944 BOND = 1363.9219 ANGLE = 3688.2844 DIHED = 5364.2315 1-4 NB = 1795.2195 1-4 EEL = 24350.5423 VDWAALS = 52285.5163 EELEC = -484757.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 362926.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318014.8640 EKtot = 78232.0871 EPtot = -396246.9511 BOND = 1380.1258 ANGLE = 3695.6890 DIHED = 5346.1366 1-4 NB = 1763.0117 1-4 EEL = 24311.5611 VDWAALS = 52607.6961 EELEC = -485351.1714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 362927.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318012.2566 EKtot = 78307.5827 EPtot = -396319.8394 BOND = 1395.9111 ANGLE = 3677.7450 DIHED = 5376.4665 1-4 NB = 1800.7164 1-4 EEL = 24374.6059 VDWAALS = 52889.4667 EELEC = -485834.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 362928.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318013.5262 EKtot = 78272.9837 EPtot = -396286.5099 BOND = 1403.7537 ANGLE = 3667.7821 DIHED = 5393.6162 1-4 NB = 1796.4636 1-4 EEL = 24327.3336 VDWAALS = 52461.0334 EELEC = -485336.4924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 362929.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318012.5462 EKtot = 78350.3286 EPtot = -396362.8748 BOND = 1411.4254 ANGLE = 3738.5980 DIHED = 5395.9957 1-4 NB = 1743.4393 1-4 EEL = 24172.9341 VDWAALS = 52572.2683 EELEC = -485397.5355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 362930.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318015.3925 EKtot = 78506.7916 EPtot = -396522.1840 BOND = 1334.5842 ANGLE = 3658.4440 DIHED = 5397.0134 1-4 NB = 1795.8721 1-4 EEL = 24386.4808 VDWAALS = 52665.4503 EELEC = -485760.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5991E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 362931.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318015.6919 EKtot = 77925.2177 EPtot = -395940.9096 BOND = 1393.1995 ANGLE = 3682.9990 DIHED = 5383.4997 1-4 NB = 1787.2142 1-4 EEL = 24349.9377 VDWAALS = 52795.9786 EELEC = -485333.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4138E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 362932.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318013.7180 EKtot = 77873.9481 EPtot = -395887.6661 BOND = 1354.8652 ANGLE = 3746.8755 DIHED = 5379.3314 1-4 NB = 1777.1813 1-4 EEL = 24327.8534 VDWAALS = 52323.0847 EELEC = -484796.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 362933.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318015.3615 EKtot = 78200.3555 EPtot = -396215.7171 BOND = 1388.7598 ANGLE = 3639.5321 DIHED = 5385.5000 1-4 NB = 1815.0739 1-4 EEL = 24438.4400 VDWAALS = 51982.1245 EELEC = -484865.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 362934.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318012.6438 EKtot = 78021.2138 EPtot = -396033.8576 BOND = 1405.0130 ANGLE = 3739.5303 DIHED = 5406.3177 1-4 NB = 1777.4105 1-4 EEL = 24308.1389 VDWAALS = 51988.1634 EELEC = -484658.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 362935.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318011.7419 EKtot = 77980.6815 EPtot = -395992.4234 BOND = 1419.0607 ANGLE = 3723.8411 DIHED = 5372.7508 1-4 NB = 1811.5966 1-4 EEL = 24377.2207 VDWAALS = 52685.4773 EELEC = -485382.3705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 362936.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318011.1877 EKtot = 77863.0516 EPtot = -395874.2393 BOND = 1423.1837 ANGLE = 3710.9494 DIHED = 5395.4348 1-4 NB = 1812.4209 1-4 EEL = 24328.6149 VDWAALS = 52655.3854 EELEC = -485200.2284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6976E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 362937.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318013.4527 EKtot = 78194.7608 EPtot = -396208.2135 BOND = 1324.1080 ANGLE = 3776.3944 DIHED = 5404.9897 1-4 NB = 1772.6526 1-4 EEL = 24322.5800 VDWAALS = 52497.1687 EELEC = -485306.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 362938.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318013.9224 EKtot = 78226.9167 EPtot = -396240.8391 BOND = 1363.4403 ANGLE = 3665.5177 DIHED = 5381.9291 1-4 NB = 1785.7444 1-4 EEL = 24343.6511 VDWAALS = 51931.2453 EELEC = -484712.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 362939.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318014.8524 EKtot = 78520.7802 EPtot = -396535.6327 BOND = 1410.5408 ANGLE = 3644.8545 DIHED = 5393.5969 1-4 NB = 1797.3887 1-4 EEL = 24381.1929 VDWAALS = 52145.0396 EELEC = -485308.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 362940.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318012.7667 EKtot = 78016.1568 EPtot = -396028.9235 BOND = 1355.4331 ANGLE = 3761.5192 DIHED = 5387.1941 1-4 NB = 1794.6603 1-4 EEL = 24392.1375 VDWAALS = 52790.5091 EELEC = -485510.3768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 362941.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318013.6537 EKtot = 77983.9625 EPtot = -395997.6161 BOND = 1446.9597 ANGLE = 3704.3187 DIHED = 5406.2885 1-4 NB = 1798.9215 1-4 EEL = 24334.6121 VDWAALS = 51756.1004 EELEC = -484444.8171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5881E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 362942.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318014.0332 EKtot = 78233.8908 EPtot = -396247.9240 BOND = 1371.4615 ANGLE = 3691.0543 DIHED = 5382.9701 1-4 NB = 1843.1936 1-4 EEL = 24465.8358 VDWAALS = 52476.5724 EELEC = -485479.0118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 362943.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318013.6138 EKtot = 78257.1074 EPtot = -396270.7213 BOND = 1412.1903 ANGLE = 3770.3410 DIHED = 5399.7933 1-4 NB = 1778.8779 1-4 EEL = 24345.9023 VDWAALS = 52922.9715 EELEC = -485900.7976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 362944.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318013.2326 EKtot = 78115.8218 EPtot = -396129.0544 BOND = 1416.1828 ANGLE = 3744.2063 DIHED = 5429.4675 1-4 NB = 1815.5673 1-4 EEL = 24402.2085 VDWAALS = 52431.6963 EELEC = -485368.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 362945.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318013.3673 EKtot = 77974.3115 EPtot = -395987.6788 BOND = 1339.4447 ANGLE = 3879.1389 DIHED = 5381.6298 1-4 NB = 1814.1452 1-4 EEL = 24334.7083 VDWAALS = 53158.4007 EELEC = -485895.1464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 362946.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318013.4641 EKtot = 78342.9955 EPtot = -396356.4596 BOND = 1379.6401 ANGLE = 3752.1838 DIHED = 5393.7968 1-4 NB = 1793.0647 1-4 EEL = 24360.3330 VDWAALS = 52414.7681 EELEC = -485450.2461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 362947.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318011.8027 EKtot = 77854.1860 EPtot = -395865.9888 BOND = 1476.7576 ANGLE = 3792.6048 DIHED = 5373.1686 1-4 NB = 1792.8471 1-4 EEL = 24350.8762 VDWAALS = 52153.1122 EELEC = -484805.3551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 362948.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318013.3342 EKtot = 78019.2757 EPtot = -396032.6099 BOND = 1417.9853 ANGLE = 3754.8360 DIHED = 5351.5949 1-4 NB = 1795.2842 1-4 EEL = 24458.8580 VDWAALS = 52078.6663 EELEC = -484889.8345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7289E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 362949.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318012.9221 EKtot = 77995.2833 EPtot = -396008.2053 BOND = 1453.4686 ANGLE = 3735.4598 DIHED = 5416.0721 1-4 NB = 1807.6676 1-4 EEL = 24281.5849 VDWAALS = 51951.2518 EELEC = -484653.7100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5471E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 362950.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -318015.5483 EKtot = 78609.9809 EPtot = -396625.5292 BOND = 1383.9782 ANGLE = 3774.7377 DIHED = 5409.4880 1-4 NB = 1761.9565 1-4 EEL = 24287.2528 VDWAALS = 52367.0066 EELEC = -485609.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8837E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 362951.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318013.8264 EKtot = 78352.0400 EPtot = -396365.8663 BOND = 1410.3427 ANGLE = 3723.0553 DIHED = 5419.2946 1-4 NB = 1803.2688 1-4 EEL = 24382.9438 VDWAALS = 52822.6558 EELEC = -485927.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 362952.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318012.5136 EKtot = 78169.6091 EPtot = -396182.1227 BOND = 1425.3639 ANGLE = 3700.2425 DIHED = 5383.4219 1-4 NB = 1781.2487 1-4 EEL = 24370.9784 VDWAALS = 52264.8507 EELEC = -485108.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 362953.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318013.1847 EKtot = 78087.7101 EPtot = -396100.8948 BOND = 1382.4505 ANGLE = 3740.7245 DIHED = 5404.3293 1-4 NB = 1797.1557 1-4 EEL = 24402.7819 VDWAALS = 52530.9254 EELEC = -485359.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3729E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 362954.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318014.2713 EKtot = 78313.2056 EPtot = -396327.4769 BOND = 1467.9953 ANGLE = 3734.9422 DIHED = 5365.1598 1-4 NB = 1762.7661 1-4 EEL = 24266.7109 VDWAALS = 52059.1516 EELEC = -484984.2028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5244E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 362955.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318013.4699 EKtot = 77820.4239 EPtot = -395833.8938 BOND = 1467.7919 ANGLE = 3730.6122 DIHED = 5389.2495 1-4 NB = 1826.5688 1-4 EEL = 24359.8532 VDWAALS = 52788.0235 EELEC = -485395.9929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 362956.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318013.3240 EKtot = 78071.3892 EPtot = -396084.7132 BOND = 1431.5768 ANGLE = 3710.4157 DIHED = 5378.1436 1-4 NB = 1788.1087 1-4 EEL = 24396.8952 VDWAALS = 52236.2126 EELEC = -485026.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 362957.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318013.5206 EKtot = 78042.3141 EPtot = -396055.8347 BOND = 1424.2456 ANGLE = 3728.1727 DIHED = 5361.1541 1-4 NB = 1808.1530 1-4 EEL = 24421.4161 VDWAALS = 52515.9282 EELEC = -485314.9045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 362958.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318016.6427 EKtot = 78214.8256 EPtot = -396231.4683 BOND = 1421.8890 ANGLE = 3669.7551 DIHED = 5376.9116 1-4 NB = 1811.3839 1-4 EEL = 24362.2085 VDWAALS = 52190.0066 EELEC = -485063.6231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 362959.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318013.0378 EKtot = 77926.2318 EPtot = -395939.2696 BOND = 1376.7094 ANGLE = 3749.3471 DIHED = 5393.7265 1-4 NB = 1804.8291 1-4 EEL = 24341.5828 VDWAALS = 52857.1514 EELEC = -485462.6160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 362960.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318014.1167 EKtot = 78127.4547 EPtot = -396141.5714 BOND = 1418.5584 ANGLE = 3738.6082 DIHED = 5387.0502 1-4 NB = 1796.5367 1-4 EEL = 24361.0477 VDWAALS = 52249.1272 EELEC = -485092.4999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 362961.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318014.4599 EKtot = 78507.1101 EPtot = -396521.5700 BOND = 1411.9139 ANGLE = 3672.1469 DIHED = 5367.6183 1-4 NB = 1784.1119 1-4 EEL = 24342.1407 VDWAALS = 52741.0241 EELEC = -485840.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 362962.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318012.9207 EKtot = 77942.0670 EPtot = -395954.9877 BOND = 1397.6090 ANGLE = 3747.9747 DIHED = 5408.4602 1-4 NB = 1793.9400 1-4 EEL = 24359.4124 VDWAALS = 52090.4579 EELEC = -484752.8419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 362963.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318013.1889 EKtot = 77957.7365 EPtot = -395970.9254 BOND = 1373.3890 ANGLE = 3764.7695 DIHED = 5390.9604 1-4 NB = 1804.9429 1-4 EEL = 24372.9595 VDWAALS = 52625.9294 EELEC = -485303.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 362964.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318014.5956 EKtot = 77926.7462 EPtot = -395941.3418 BOND = 1380.5469 ANGLE = 3775.8018 DIHED = 5391.2416 1-4 NB = 1805.4882 1-4 EEL = 24331.8711 VDWAALS = 52346.0750 EELEC = -484972.3664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 362965.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318015.6037 EKtot = 78204.6706 EPtot = -396220.2743 BOND = 1347.2220 ANGLE = 3706.0746 DIHED = 5406.0122 1-4 NB = 1791.8222 1-4 EEL = 24335.2501 VDWAALS = 52262.8518 EELEC = -485069.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 362966.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318015.7055 EKtot = 78269.3696 EPtot = -396285.0751 BOND = 1390.2498 ANGLE = 3671.5111 DIHED = 5386.2710 1-4 NB = 1769.2545 1-4 EEL = 24305.0367 VDWAALS = 52878.0391 EELEC = -485685.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 362967.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318011.4681 EKtot = 77846.0997 EPtot = -395857.5678 BOND = 1419.2470 ANGLE = 3776.3729 DIHED = 5385.5688 1-4 NB = 1791.8387 1-4 EEL = 24314.7208 VDWAALS = 52068.2937 EELEC = -484613.6096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6828E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 362968.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -318013.5907 EKtot = 78522.7342 EPtot = -396536.3249 BOND = 1412.0932 ANGLE = 3786.1745 DIHED = 5350.9233 1-4 NB = 1786.0874 1-4 EEL = 24359.9315 VDWAALS = 52298.2561 EELEC = -485529.7908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3371E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 362969.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318013.0946 EKtot = 78174.3913 EPtot = -396187.4859 BOND = 1375.0406 ANGLE = 3717.9951 DIHED = 5395.1091 1-4 NB = 1791.7842 1-4 EEL = 24341.1439 VDWAALS = 52593.4165 EELEC = -485401.9754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9366E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 362970.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318013.9158 EKtot = 78106.7011 EPtot = -396120.6169 BOND = 1408.9732 ANGLE = 3660.9253 DIHED = 5399.2557 1-4 NB = 1801.2498 1-4 EEL = 24403.4836 VDWAALS = 52742.9255 EELEC = -485537.4300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 362971.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318013.0408 EKtot = 78042.5556 EPtot = -396055.5964 BOND = 1368.9091 ANGLE = 3715.8491 DIHED = 5374.2155 1-4 NB = 1800.0514 1-4 EEL = 24381.4811 VDWAALS = 52581.0211 EELEC = -485277.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 362972.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318014.3219 EKtot = 78335.5767 EPtot = -396349.8986 BOND = 1385.6586 ANGLE = 3752.5204 DIHED = 5371.0960 1-4 NB = 1796.0612 1-4 EEL = 24362.4402 VDWAALS = 52224.8889 EELEC = -485242.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1639E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 362973.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318014.1988 EKtot = 78237.0904 EPtot = -396251.2892 BOND = 1441.2497 ANGLE = 3672.9028 DIHED = 5369.5091 1-4 NB = 1780.4346 1-4 EEL = 24270.2745 VDWAALS = 52123.2848 EELEC = -484908.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 362974.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318014.6945 EKtot = 78371.3536 EPtot = -396386.0481 BOND = 1408.6186 ANGLE = 3780.8357 DIHED = 5328.6443 1-4 NB = 1780.7473 1-4 EEL = 24295.3537 VDWAALS = 53020.7642 EELEC = -486001.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8629E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 362975.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318013.2987 EKtot = 78012.1811 EPtot = -396025.4797 BOND = 1358.3281 ANGLE = 3728.8632 DIHED = 5369.5641 1-4 NB = 1817.8940 1-4 EEL = 24394.8985 VDWAALS = 52502.9329 EELEC = -485197.9606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 362976.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318013.8329 EKtot = 78365.3288 EPtot = -396379.1617 BOND = 1385.6248 ANGLE = 3746.6292 DIHED = 5382.1054 1-4 NB = 1769.8815 1-4 EEL = 24340.2211 VDWAALS = 52641.0589 EELEC = -485644.6825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 362977.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318014.9794 EKtot = 78447.5749 EPtot = -396462.5544 BOND = 1340.9179 ANGLE = 3711.0236 DIHED = 5394.6204 1-4 NB = 1812.6321 1-4 EEL = 24393.4318 VDWAALS = 53161.8984 EELEC = -486277.0786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 362978.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318011.2549 EKtot = 77926.9527 EPtot = -395938.2076 BOND = 1378.2886 ANGLE = 3724.9367 DIHED = 5390.2369 1-4 NB = 1807.0658 1-4 EEL = 24334.7861 VDWAALS = 52417.0836 EELEC = -484990.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9882E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 362979.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -318014.2990 EKtot = 78509.1823 EPtot = -396523.4813 BOND = 1400.0469 ANGLE = 3659.2471 DIHED = 5362.2079 1-4 NB = 1800.0740 1-4 EEL = 24412.6422 VDWAALS = 52669.5159 EELEC = -485827.2153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 362980.000 TEMP(K) = 299.55 PRESS = 0.0 Etot = -318012.6251 EKtot = 77580.2684 EPtot = -395592.8935 BOND = 1405.2005 ANGLE = 3692.6410 DIHED = 5355.1139 1-4 NB = 1809.2173 1-4 EEL = 24361.2352 VDWAALS = 52391.5827 EELEC = -484607.8841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 362981.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318014.2976 EKtot = 78550.4340 EPtot = -396564.7316 BOND = 1392.0679 ANGLE = 3666.2318 DIHED = 5388.4823 1-4 NB = 1762.7819 1-4 EEL = 24360.1807 VDWAALS = 52871.1669 EELEC = -486005.6431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 362982.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318013.0055 EKtot = 78154.1767 EPtot = -396167.1822 BOND = 1384.4763 ANGLE = 3643.8054 DIHED = 5354.9510 1-4 NB = 1821.2827 1-4 EEL = 24383.9671 VDWAALS = 51819.1066 EELEC = -484574.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9464E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 362983.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -318015.8788 EKtot = 78640.8509 EPtot = -396656.7297 BOND = 1437.9167 ANGLE = 3684.5575 DIHED = 5397.4911 1-4 NB = 1770.8991 1-4 EEL = 24328.9724 VDWAALS = 52657.7880 EELEC = -485934.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 362984.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318014.5633 EKtot = 78177.2934 EPtot = -396191.8567 BOND = 1404.1420 ANGLE = 3743.2716 DIHED = 5368.2204 1-4 NB = 1806.2627 1-4 EEL = 24306.8847 VDWAALS = 52035.0179 EELEC = -484855.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9849E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 362985.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318013.3301 EKtot = 78136.9201 EPtot = -396150.2502 BOND = 1375.7432 ANGLE = 3706.3128 DIHED = 5373.7506 1-4 NB = 1791.1279 1-4 EEL = 24384.1713 VDWAALS = 52630.2853 EELEC = -485411.6413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 362986.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318015.0230 EKtot = 78231.5264 EPtot = -396246.5495 BOND = 1345.2415 ANGLE = 3639.1356 DIHED = 5321.7760 1-4 NB = 1786.8746 1-4 EEL = 24404.2898 VDWAALS = 52703.5806 EELEC = -485447.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 362987.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318013.7673 EKtot = 78429.3826 EPtot = -396443.1499 BOND = 1415.4497 ANGLE = 3661.0400 DIHED = 5338.5794 1-4 NB = 1809.3482 1-4 EEL = 24359.5121 VDWAALS = 52563.6299 EELEC = -485590.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 362988.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318014.8255 EKtot = 78252.3633 EPtot = -396267.1889 BOND = 1416.7718 ANGLE = 3658.5523 DIHED = 5393.7590 1-4 NB = 1786.2990 1-4 EEL = 24343.3443 VDWAALS = 52107.5238 EELEC = -484973.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 362989.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318014.2019 EKtot = 78327.7368 EPtot = -396341.9387 BOND = 1325.2708 ANGLE = 3704.7815 DIHED = 5347.6779 1-4 NB = 1804.6985 1-4 EEL = 24389.5869 VDWAALS = 52493.5562 EELEC = -485407.5107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 362990.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318013.3859 EKtot = 78187.4184 EPtot = -396200.8043 BOND = 1410.2613 ANGLE = 3637.1118 DIHED = 5391.0435 1-4 NB = 1784.5249 1-4 EEL = 24360.6556 VDWAALS = 52176.9898 EELEC = -484961.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 362991.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318013.2704 EKtot = 78129.4194 EPtot = -396142.6899 BOND = 1391.4251 ANGLE = 3570.8324 DIHED = 5387.4494 1-4 NB = 1797.8892 1-4 EEL = 24379.3407 VDWAALS = 52404.8379 EELEC = -485074.4647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 362992.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318013.5999 EKtot = 77982.0288 EPtot = -395995.6287 BOND = 1369.1278 ANGLE = 3728.4140 DIHED = 5371.8897 1-4 NB = 1786.6334 1-4 EEL = 24322.8176 VDWAALS = 52213.4315 EELEC = -484787.9426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 362993.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318013.1391 EKtot = 78017.4129 EPtot = -396030.5520 BOND = 1386.6998 ANGLE = 3683.7296 DIHED = 5354.3297 1-4 NB = 1766.2105 1-4 EEL = 24364.0102 VDWAALS = 52141.1610 EELEC = -484726.6928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4346E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 362994.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318015.1450 EKtot = 78211.7375 EPtot = -396226.8825 BOND = 1344.4822 ANGLE = 3750.6882 DIHED = 5377.2849 1-4 NB = 1777.3958 1-4 EEL = 24393.1910 VDWAALS = 52330.4426 EELEC = -485200.3673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 362995.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318013.2027 EKtot = 78199.3609 EPtot = -396212.5637 BOND = 1473.2385 ANGLE = 3685.1954 DIHED = 5362.0843 1-4 NB = 1773.8479 1-4 EEL = 24355.9021 VDWAALS = 52698.6380 EELEC = -485561.4699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3461E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 362996.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318014.3155 EKtot = 78260.2026 EPtot = -396274.5181 BOND = 1376.1943 ANGLE = 3638.3273 DIHED = 5393.7633 1-4 NB = 1805.5335 1-4 EEL = 24343.1862 VDWAALS = 52650.3727 EELEC = -485481.8953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3354E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 362997.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318013.1016 EKtot = 78020.9470 EPtot = -396034.0486 BOND = 1404.0197 ANGLE = 3752.3674 DIHED = 5396.1333 1-4 NB = 1806.1288 1-4 EEL = 24366.7271 VDWAALS = 52435.6457 EELEC = -485195.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 362998.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318013.5127 EKtot = 78032.0013 EPtot = -396045.5140 BOND = 1394.9915 ANGLE = 3698.6766 DIHED = 5354.8191 1-4 NB = 1770.3701 1-4 EEL = 24323.3778 VDWAALS = 52357.3734 EELEC = -484945.1225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3117E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 362999.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318013.7923 EKtot = 78147.6868 EPtot = -396161.4791 BOND = 1362.1828 ANGLE = 3694.0744 DIHED = 5346.2706 1-4 NB = 1803.8835 1-4 EEL = 24378.1711 VDWAALS = 52171.8567 EELEC = -484917.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 363000.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318015.2930 EKtot = 78158.4640 EPtot = -396173.7570 BOND = 1320.4289 ANGLE = 3649.0275 DIHED = 5366.9968 1-4 NB = 1828.2677 1-4 EEL = 24447.1086 VDWAALS = 52628.8316 EELEC = -485414.4182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 363001.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318013.8779 EKtot = 78184.5902 EPtot = -396198.4681 BOND = 1367.3501 ANGLE = 3716.7214 DIHED = 5406.5899 1-4 NB = 1798.3772 1-4 EEL = 24374.1741 VDWAALS = 52356.4225 EELEC = -485218.1033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 363002.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318012.5124 EKtot = 77991.6408 EPtot = -396004.1532 BOND = 1423.8987 ANGLE = 3752.2718 DIHED = 5344.3881 1-4 NB = 1793.7056 1-4 EEL = 24308.2347 VDWAALS = 52569.9213 EELEC = -485196.5734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 363003.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318015.5342 EKtot = 78091.8869 EPtot = -396107.4210 BOND = 1351.4221 ANGLE = 3781.3336 DIHED = 5407.1449 1-4 NB = 1790.4936 1-4 EEL = 24400.9062 VDWAALS = 52076.4299 EELEC = -484915.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 363004.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318014.2998 EKtot = 78301.4685 EPtot = -396315.7684 BOND = 1384.6935 ANGLE = 3739.6676 DIHED = 5378.2381 1-4 NB = 1787.8652 1-4 EEL = 24356.1230 VDWAALS = 52508.4906 EELEC = -485470.8464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 363005.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318015.7697 EKtot = 78311.7460 EPtot = -396327.5157 BOND = 1384.3639 ANGLE = 3657.8951 DIHED = 5362.4218 1-4 NB = 1762.8062 1-4 EEL = 24335.1993 VDWAALS = 52721.2628 EELEC = -485551.4648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 363006.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -318015.7990 EKtot = 78524.6405 EPtot = -396540.4395 BOND = 1405.1227 ANGLE = 3673.8582 DIHED = 5370.0112 1-4 NB = 1810.1151 1-4 EEL = 24342.2680 VDWAALS = 52642.1330 EELEC = -485783.9478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 363007.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318015.8101 EKtot = 78042.4792 EPtot = -396058.2893 BOND = 1413.6752 ANGLE = 3654.0631 DIHED = 5375.6754 1-4 NB = 1801.0752 1-4 EEL = 24376.5981 VDWAALS = 52534.8059 EELEC = -485214.1821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 363008.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318013.7851 EKtot = 78008.5059 EPtot = -396022.2910 BOND = 1416.1712 ANGLE = 3735.3937 DIHED = 5393.0621 1-4 NB = 1786.8303 1-4 EEL = 24319.9172 VDWAALS = 52443.0160 EELEC = -485116.6815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 363009.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318013.6668 EKtot = 78085.8081 EPtot = -396099.4749 BOND = 1386.2849 ANGLE = 3662.2830 DIHED = 5380.1123 1-4 NB = 1806.4721 1-4 EEL = 24402.2734 VDWAALS = 52169.5952 EELEC = -484906.4957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 363010.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318014.8894 EKtot = 77979.0273 EPtot = -395993.9168 BOND = 1396.2240 ANGLE = 3760.6223 DIHED = 5448.3486 1-4 NB = 1749.8991 1-4 EEL = 24310.4207 VDWAALS = 52015.9403 EELEC = -484675.3718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 363011.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318013.3742 EKtot = 78184.7382 EPtot = -396198.1124 BOND = 1374.2100 ANGLE = 3679.5365 DIHED = 5372.6299 1-4 NB = 1784.1376 1-4 EEL = 24408.8531 VDWAALS = 52146.1010 EELEC = -484963.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7058E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 363012.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318012.8092 EKtot = 78170.0662 EPtot = -396182.8754 BOND = 1453.6247 ANGLE = 3669.0672 DIHED = 5332.6507 1-4 NB = 1782.9727 1-4 EEL = 24351.1643 VDWAALS = 52471.9635 EELEC = -485244.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 363013.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318014.9992 EKtot = 78190.9011 EPtot = -396205.9003 BOND = 1431.0170 ANGLE = 3713.9951 DIHED = 5345.0925 1-4 NB = 1802.7802 1-4 EEL = 24373.0817 VDWAALS = 51948.1362 EELEC = -484820.0031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7738E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 363014.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318015.0383 EKtot = 78091.4100 EPtot = -396106.4483 BOND = 1481.9985 ANGLE = 3682.4935 DIHED = 5337.5970 1-4 NB = 1769.3083 1-4 EEL = 24360.9058 VDWAALS = 52248.4566 EELEC = -484987.2081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 363015.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318014.4061 EKtot = 78339.9762 EPtot = -396354.3823 BOND = 1387.9829 ANGLE = 3715.5767 DIHED = 5360.8860 1-4 NB = 1818.8684 1-4 EEL = 24282.2736 VDWAALS = 51675.8978 EELEC = -484595.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 363016.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318012.9351 EKtot = 78326.2032 EPtot = -396339.1383 BOND = 1440.4311 ANGLE = 3722.4683 DIHED = 5333.5591 1-4 NB = 1774.0092 1-4 EEL = 24308.0295 VDWAALS = 52693.0223 EELEC = -485610.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 363017.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318013.6986 EKtot = 78187.1792 EPtot = -396200.8778 BOND = 1372.7059 ANGLE = 3698.7066 DIHED = 5391.2023 1-4 NB = 1779.7289 1-4 EEL = 24293.5348 VDWAALS = 52710.8647 EELEC = -485447.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 363018.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318015.3733 EKtot = 78216.0782 EPtot = -396231.4515 BOND = 1407.5296 ANGLE = 3759.3075 DIHED = 5447.4527 1-4 NB = 1816.0225 1-4 EEL = 24318.6738 VDWAALS = 52678.9164 EELEC = -485659.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1141E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 363019.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318013.8701 EKtot = 77995.6427 EPtot = -396009.5127 BOND = 1377.2461 ANGLE = 3731.3587 DIHED = 5375.9207 1-4 NB = 1810.9216 1-4 EEL = 24291.7195 VDWAALS = 52277.8710 EELEC = -484874.5503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 363020.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318014.6197 EKtot = 78152.6253 EPtot = -396167.2449 BOND = 1406.8283 ANGLE = 3664.4080 DIHED = 5415.0793 1-4 NB = 1805.2453 1-4 EEL = 24329.9627 VDWAALS = 52711.7390 EELEC = -485500.5076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 363021.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318013.7774 EKtot = 78438.0974 EPtot = -396451.8748 BOND = 1387.5508 ANGLE = 3759.0862 DIHED = 5357.0561 1-4 NB = 1777.0223 1-4 EEL = 24344.1170 VDWAALS = 52379.4039 EELEC = -485456.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 363022.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318012.7213 EKtot = 78194.2026 EPtot = -396206.9239 BOND = 1392.0972 ANGLE = 3753.1863 DIHED = 5379.6713 1-4 NB = 1767.9302 1-4 EEL = 24384.5101 VDWAALS = 52801.7058 EELEC = -485686.0248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 363023.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318012.3995 EKtot = 78078.2910 EPtot = -396090.6905 BOND = 1463.5897 ANGLE = 3720.1452 DIHED = 5353.2598 1-4 NB = 1795.7598 1-4 EEL = 24302.6954 VDWAALS = 52489.5154 EELEC = -485215.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 363024.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318014.4033 EKtot = 78304.8167 EPtot = -396319.2201 BOND = 1371.5993 ANGLE = 3775.0927 DIHED = 5368.5359 1-4 NB = 1814.0798 1-4 EEL = 24351.2810 VDWAALS = 52995.0440 EELEC = -485994.8528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 363025.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318013.2355 EKtot = 78100.6644 EPtot = -396113.8999 BOND = 1380.4314 ANGLE = 3758.6624 DIHED = 5366.7166 1-4 NB = 1798.8853 1-4 EEL = 24336.6638 VDWAALS = 52684.5798 EELEC = -485439.8391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2028E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 363026.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318013.4359 EKtot = 78192.9362 EPtot = -396206.3720 BOND = 1451.9255 ANGLE = 3765.2624 DIHED = 5354.5723 1-4 NB = 1774.4264 1-4 EEL = 24367.5351 VDWAALS = 53000.3376 EELEC = -485920.4313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 363027.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318014.0312 EKtot = 78386.4400 EPtot = -396400.4712 BOND = 1398.5542 ANGLE = 3749.3539 DIHED = 5404.9485 1-4 NB = 1764.7903 1-4 EEL = 24295.5745 VDWAALS = 52568.5932 EELEC = -485582.2858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 363028.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -318012.8500 EKtot = 78567.3020 EPtot = -396580.1519 BOND = 1386.9290 ANGLE = 3731.0227 DIHED = 5342.3841 1-4 NB = 1809.3613 1-4 EEL = 24330.1345 VDWAALS = 52624.8592 EELEC = -485804.8426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7786E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 363029.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318014.5578 EKtot = 78031.2389 EPtot = -396045.7967 BOND = 1337.1749 ANGLE = 3709.0421 DIHED = 5393.4355 1-4 NB = 1791.9339 1-4 EEL = 24385.4473 VDWAALS = 52393.5545 EELEC = -485056.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 363030.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318013.4459 EKtot = 78050.3523 EPtot = -396063.7982 BOND = 1394.8007 ANGLE = 3773.5109 DIHED = 5363.4244 1-4 NB = 1798.0391 1-4 EEL = 24328.7922 VDWAALS = 52918.0410 EELEC = -485640.4065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9915E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 363031.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318013.6099 EKtot = 78068.9144 EPtot = -396082.5242 BOND = 1401.6561 ANGLE = 3719.6205 DIHED = 5373.5880 1-4 NB = 1821.2118 1-4 EEL = 24338.4631 VDWAALS = 52216.6645 EELEC = -484953.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 363032.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318013.8195 EKtot = 78505.3658 EPtot = -396519.1852 BOND = 1371.3525 ANGLE = 3766.9362 DIHED = 5367.6438 1-4 NB = 1778.1525 1-4 EEL = 24295.2655 VDWAALS = 52679.9580 EELEC = -485778.4937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6306E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 363033.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318011.8000 EKtot = 78186.6098 EPtot = -396198.4098 BOND = 1419.5980 ANGLE = 3775.9744 DIHED = 5385.1639 1-4 NB = 1783.3146 1-4 EEL = 24373.2915 VDWAALS = 52663.7122 EELEC = -485599.4644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 363034.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318012.9024 EKtot = 78150.4566 EPtot = -396163.3590 BOND = 1474.8310 ANGLE = 3728.2974 DIHED = 5369.7391 1-4 NB = 1769.5716 1-4 EEL = 24387.9085 VDWAALS = 52373.9294 EELEC = -485267.6361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 363035.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318014.0754 EKtot = 78288.6210 EPtot = -396302.6963 BOND = 1382.1383 ANGLE = 3721.8163 DIHED = 5378.8176 1-4 NB = 1774.8076 1-4 EEL = 24349.6417 VDWAALS = 53201.1393 EELEC = -486111.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2545E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 363036.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318014.2698 EKtot = 77903.5216 EPtot = -395917.7914 BOND = 1426.3793 ANGLE = 3821.1408 DIHED = 5347.7425 1-4 NB = 1769.9216 1-4 EEL = 24321.5510 VDWAALS = 52753.2122 EELEC = -485357.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 363037.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -318014.1861 EKtot = 78718.6253 EPtot = -396732.8114 BOND = 1396.1220 ANGLE = 3749.8574 DIHED = 5364.9937 1-4 NB = 1778.3048 1-4 EEL = 24316.2298 VDWAALS = 52908.0659 EELEC = -486246.3849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 363038.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318013.3308 EKtot = 78019.8554 EPtot = -396033.1862 BOND = 1378.8689 ANGLE = 3837.9496 DIHED = 5340.7790 1-4 NB = 1796.8347 1-4 EEL = 24363.4508 VDWAALS = 51937.0268 EELEC = -484688.0960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5867E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 363039.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318011.6988 EKtot = 77927.0437 EPtot = -395938.7425 BOND = 1479.7665 ANGLE = 3730.4334 DIHED = 5359.5250 1-4 NB = 1788.0677 1-4 EEL = 24291.9016 VDWAALS = 52139.7538 EELEC = -484728.1906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 363040.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318012.8373 EKtot = 78260.5289 EPtot = -396273.3663 BOND = 1414.9246 ANGLE = 3690.1454 DIHED = 5349.4820 1-4 NB = 1803.4561 1-4 EEL = 24343.8686 VDWAALS = 52470.3810 EELEC = -485345.6239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2714E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 363041.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318013.4142 EKtot = 78346.8270 EPtot = -396360.2412 BOND = 1456.0585 ANGLE = 3690.5033 DIHED = 5407.8623 1-4 NB = 1772.6884 1-4 EEL = 24300.7857 VDWAALS = 52248.4873 EELEC = -485236.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 363042.000 TEMP(K) = 300.25 PRESS = 0.0 Etot = -318014.0889 EKtot = 77761.6584 EPtot = -395775.7473 BOND = 1420.9232 ANGLE = 3612.2921 DIHED = 5388.3837 1-4 NB = 1800.0261 1-4 EEL = 24330.2756 VDWAALS = 52368.9611 EELEC = -484696.6091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 363043.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318012.0514 EKtot = 78318.9886 EPtot = -396331.0400 BOND = 1406.4411 ANGLE = 3648.5436 DIHED = 5334.2711 1-4 NB = 1814.0301 1-4 EEL = 24410.1481 VDWAALS = 52164.8236 EELEC = -485109.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9603E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 363044.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318013.1405 EKtot = 78033.9964 EPtot = -396047.1369 BOND = 1398.6227 ANGLE = 3684.6124 DIHED = 5336.2200 1-4 NB = 1795.4606 1-4 EEL = 24392.0160 VDWAALS = 53100.7824 EELEC = -485754.8510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 363045.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318012.5894 EKtot = 78067.4423 EPtot = -396080.0318 BOND = 1401.4364 ANGLE = 3759.1124 DIHED = 5396.1064 1-4 NB = 1786.7976 1-4 EEL = 24299.1399 VDWAALS = 52232.4722 EELEC = -484955.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 363046.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318013.7904 EKtot = 78076.1116 EPtot = -396089.9020 BOND = 1379.0035 ANGLE = 3692.5973 DIHED = 5389.7770 1-4 NB = 1784.8727 1-4 EEL = 24356.4333 VDWAALS = 52127.4728 EELEC = -484820.0587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 363047.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318013.0922 EKtot = 78044.3862 EPtot = -396057.4785 BOND = 1396.4172 ANGLE = 3675.3638 DIHED = 5395.8785 1-4 NB = 1812.7250 1-4 EEL = 24416.4165 VDWAALS = 52325.9100 EELEC = -485080.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 363048.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318013.4152 EKtot = 78011.3833 EPtot = -396024.7985 BOND = 1398.4059 ANGLE = 3772.3822 DIHED = 5381.6002 1-4 NB = 1784.5593 1-4 EEL = 24367.3299 VDWAALS = 52294.0043 EELEC = -485023.0804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 363049.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318012.8365 EKtot = 78041.5475 EPtot = -396054.3840 BOND = 1387.5314 ANGLE = 3706.1014 DIHED = 5389.6988 1-4 NB = 1793.6408 1-4 EEL = 24324.6124 VDWAALS = 52363.7674 EELEC = -485019.7363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 363050.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318012.6501 EKtot = 78049.6952 EPtot = -396062.3453 BOND = 1366.7564 ANGLE = 3747.3651 DIHED = 5343.9151 1-4 NB = 1814.4551 1-4 EEL = 24400.1289 VDWAALS = 52655.6840 EELEC = -485390.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9069E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 363051.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318013.3506 EKtot = 78144.1767 EPtot = -396157.5273 BOND = 1352.2732 ANGLE = 3629.3931 DIHED = 5403.0847 1-4 NB = 1825.5333 1-4 EEL = 24444.6179 VDWAALS = 52622.1970 EELEC = -485434.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 363052.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318013.5202 EKtot = 78097.6901 EPtot = -396111.2103 BOND = 1403.5547 ANGLE = 3652.7037 DIHED = 5328.5709 1-4 NB = 1799.7804 1-4 EEL = 24301.5226 VDWAALS = 52061.8725 EELEC = -484659.2151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 363053.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318014.2879 EKtot = 78569.8350 EPtot = -396584.1228 BOND = 1360.9731 ANGLE = 3672.8181 DIHED = 5369.3473 1-4 NB = 1797.4469 1-4 EEL = 24315.4926 VDWAALS = 52425.8324 EELEC = -485526.0332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 363054.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318015.7184 EKtot = 78193.4874 EPtot = -396209.2058 BOND = 1354.2320 ANGLE = 3681.0970 DIHED = 5349.5280 1-4 NB = 1756.6293 1-4 EEL = 24285.8730 VDWAALS = 52275.0937 EELEC = -484911.6587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 363055.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318013.5423 EKtot = 78093.1914 EPtot = -396106.7337 BOND = 1372.6328 ANGLE = 3767.9994 DIHED = 5346.5755 1-4 NB = 1790.9610 1-4 EEL = 24404.6073 VDWAALS = 52423.3877 EELEC = -485212.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 363056.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318013.5751 EKtot = 78237.7137 EPtot = -396251.2889 BOND = 1430.7643 ANGLE = 3715.9422 DIHED = 5377.4468 1-4 NB = 1777.6472 1-4 EEL = 24359.3166 VDWAALS = 52483.7085 EELEC = -485396.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7186E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 363057.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318012.4214 EKtot = 78147.2526 EPtot = -396159.6740 BOND = 1377.6500 ANGLE = 3770.5186 DIHED = 5348.5595 1-4 NB = 1783.8661 1-4 EEL = 24343.1345 VDWAALS = 52331.9273 EELEC = -485115.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 363058.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318014.0352 EKtot = 78057.1393 EPtot = -396071.1745 BOND = 1424.3167 ANGLE = 3669.8478 DIHED = 5333.0082 1-4 NB = 1802.1881 1-4 EEL = 24363.8438 VDWAALS = 52175.9058 EELEC = -484840.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 363059.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318014.4319 EKtot = 78278.9104 EPtot = -396293.3422 BOND = 1374.1167 ANGLE = 3742.4116 DIHED = 5402.1126 1-4 NB = 1799.0876 1-4 EEL = 24415.5808 VDWAALS = 52365.4933 EELEC = -485392.1450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 363060.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318013.7288 EKtot = 78166.1570 EPtot = -396179.8858 BOND = 1371.5479 ANGLE = 3723.9551 DIHED = 5387.5757 1-4 NB = 1811.5881 1-4 EEL = 24352.3338 VDWAALS = 52128.1356 EELEC = -484955.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 363061.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318014.9349 EKtot = 78166.8278 EPtot = -396181.7626 BOND = 1385.7108 ANGLE = 3727.4453 DIHED = 5421.3130 1-4 NB = 1796.3917 1-4 EEL = 24320.4106 VDWAALS = 52210.9445 EELEC = -485043.9785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 363062.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318012.5544 EKtot = 77766.6741 EPtot = -395779.2285 BOND = 1399.6391 ANGLE = 3721.8177 DIHED = 5397.7193 1-4 NB = 1811.4394 1-4 EEL = 24310.4753 VDWAALS = 52406.0586 EELEC = -484826.3779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8931E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 363063.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318013.4803 EKtot = 78097.7011 EPtot = -396111.1814 BOND = 1377.3820 ANGLE = 3722.6416 DIHED = 5390.3448 1-4 NB = 1757.1385 1-4 EEL = 24281.6112 VDWAALS = 52531.4353 EELEC = -485171.7349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 363064.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318012.2244 EKtot = 78010.0046 EPtot = -396022.2289 BOND = 1410.5295 ANGLE = 3741.7929 DIHED = 5390.4810 1-4 NB = 1800.9347 1-4 EEL = 24350.4760 VDWAALS = 52601.5998 EELEC = -485318.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 363065.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318013.2195 EKtot = 78323.1444 EPtot = -396336.3639 BOND = 1375.2872 ANGLE = 3719.4541 DIHED = 5368.3222 1-4 NB = 1796.3618 1-4 EEL = 24398.7071 VDWAALS = 52322.4997 EELEC = -485316.9959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 363066.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318012.0749 EKtot = 77891.2016 EPtot = -395903.2765 BOND = 1441.7712 ANGLE = 3669.7580 DIHED = 5351.3531 1-4 NB = 1792.4360 1-4 EEL = 24381.7866 VDWAALS = 52216.4303 EELEC = -484756.8117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8156E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 363067.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318012.1291 EKtot = 78329.7124 EPtot = -396341.8415 BOND = 1377.8840 ANGLE = 3665.7804 DIHED = 5381.9245 1-4 NB = 1807.5953 1-4 EEL = 24331.0422 VDWAALS = 52243.3029 EELEC = -485149.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 363068.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318013.5581 EKtot = 77917.0229 EPtot = -395930.5811 BOND = 1428.1398 ANGLE = 3678.2018 DIHED = 5414.5959 1-4 NB = 1794.9138 1-4 EEL = 24393.6120 VDWAALS = 52331.0130 EELEC = -484971.0573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 363069.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318012.3909 EKtot = 78016.5918 EPtot = -396028.9827 BOND = 1367.4966 ANGLE = 3793.0705 DIHED = 5366.7514 1-4 NB = 1795.8136 1-4 EEL = 24312.4980 VDWAALS = 52124.7663 EELEC = -484789.3791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 363070.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318012.8595 EKtot = 78123.4689 EPtot = -396136.3284 BOND = 1363.4584 ANGLE = 3684.4826 DIHED = 5354.3108 1-4 NB = 1811.0379 1-4 EEL = 24349.2090 VDWAALS = 52041.8309 EELEC = -484740.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5758E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 363071.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318013.0175 EKtot = 78327.2590 EPtot = -396340.2765 BOND = 1396.9230 ANGLE = 3646.7209 DIHED = 5330.1366 1-4 NB = 1815.3041 1-4 EEL = 24350.6514 VDWAALS = 52739.7218 EELEC = -485619.7342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 363072.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318011.0163 EKtot = 77946.0849 EPtot = -395957.1012 BOND = 1414.1212 ANGLE = 3674.0091 DIHED = 5347.8168 1-4 NB = 1794.4620 1-4 EEL = 24345.8654 VDWAALS = 52582.4593 EELEC = -485115.8350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 363073.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318013.4304 EKtot = 78280.6125 EPtot = -396294.0428 BOND = 1391.2852 ANGLE = 3668.3937 DIHED = 5403.8872 1-4 NB = 1793.9462 1-4 EEL = 24353.6146 VDWAALS = 52432.8023 EELEC = -485337.9721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7070E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 363074.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318011.4543 EKtot = 78166.9497 EPtot = -396178.4040 BOND = 1406.5318 ANGLE = 3685.5273 DIHED = 5361.7878 1-4 NB = 1788.8928 1-4 EEL = 24310.8530 VDWAALS = 52283.3148 EELEC = -485015.3115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 363075.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -318012.8520 EKtot = 78543.3726 EPtot = -396556.2247 BOND = 1397.3412 ANGLE = 3708.0096 DIHED = 5363.8960 1-4 NB = 1798.2225 1-4 EEL = 24339.6904 VDWAALS = 52722.9050 EELEC = -485886.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 363076.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318013.4704 EKtot = 78115.4460 EPtot = -396128.9164 BOND = 1407.5385 ANGLE = 3702.8906 DIHED = 5350.6073 1-4 NB = 1800.0794 1-4 EEL = 24349.5137 VDWAALS = 51881.7469 EELEC = -484621.2928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 363077.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318012.7722 EKtot = 77955.9057 EPtot = -395968.6780 BOND = 1379.4742 ANGLE = 3710.0869 DIHED = 5374.3135 1-4 NB = 1788.8469 1-4 EEL = 24245.8277 VDWAALS = 52533.3746 EELEC = -485000.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 363078.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318013.8146 EKtot = 78103.9837 EPtot = -396117.7983 BOND = 1393.3759 ANGLE = 3732.2285 DIHED = 5329.5748 1-4 NB = 1805.4557 1-4 EEL = 24373.2540 VDWAALS = 52237.3403 EELEC = -484989.0275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 363079.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318013.7423 EKtot = 78006.0169 EPtot = -396019.7592 BOND = 1353.8795 ANGLE = 3683.7785 DIHED = 5397.8876 1-4 NB = 1807.0994 1-4 EEL = 24400.2274 VDWAALS = 52569.9963 EELEC = -485232.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 363080.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318012.9530 EKtot = 78454.5323 EPtot = -396467.4854 BOND = 1352.2293 ANGLE = 3749.2643 DIHED = 5368.2786 1-4 NB = 1771.9900 1-4 EEL = 24291.6029 VDWAALS = 52968.2752 EELEC = -485969.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 363081.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318014.6021 EKtot = 78095.9404 EPtot = -396110.5425 BOND = 1389.8771 ANGLE = 3663.4399 DIHED = 5392.3724 1-4 NB = 1805.0012 1-4 EEL = 24379.0483 VDWAALS = 53193.5134 EELEC = -485933.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 363082.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318013.4780 EKtot = 78427.0076 EPtot = -396440.4855 BOND = 1375.4679 ANGLE = 3704.6778 DIHED = 5398.6670 1-4 NB = 1769.4895 1-4 EEL = 24264.4124 VDWAALS = 53034.7963 EELEC = -485987.9965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 363083.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318013.2056 EKtot = 77772.5994 EPtot = -395785.8050 BOND = 1346.1348 ANGLE = 3668.9011 DIHED = 5386.0883 1-4 NB = 1798.4624 1-4 EEL = 24279.6991 VDWAALS = 52472.0610 EELEC = -484737.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9386E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 363084.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318014.0009 EKtot = 77928.3140 EPtot = -395942.3149 BOND = 1339.7813 ANGLE = 3671.9963 DIHED = 5331.6357 1-4 NB = 1826.0696 1-4 EEL = 24401.7727 VDWAALS = 52425.0263 EELEC = -484938.5968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 363085.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318014.0113 EKtot = 77973.3158 EPtot = -395987.3271 BOND = 1404.8038 ANGLE = 3690.6607 DIHED = 5351.1750 1-4 NB = 1796.6186 1-4 EEL = 24360.0836 VDWAALS = 52442.2584 EELEC = -485032.9273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 363086.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318014.4702 EKtot = 78296.9867 EPtot = -396311.4570 BOND = 1343.6795 ANGLE = 3707.3445 DIHED = 5363.4713 1-4 NB = 1806.7279 1-4 EEL = 24312.5444 VDWAALS = 52565.9035 EELEC = -485411.1280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 363087.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318014.0088 EKtot = 78171.3920 EPtot = -396185.4008 BOND = 1371.6393 ANGLE = 3662.4050 DIHED = 5414.4241 1-4 NB = 1787.1648 1-4 EEL = 24320.2340 VDWAALS = 52787.0096 EELEC = -485528.2776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 363088.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318013.2870 EKtot = 78264.7999 EPtot = -396278.0870 BOND = 1384.7080 ANGLE = 3725.5909 DIHED = 5387.3882 1-4 NB = 1800.3563 1-4 EEL = 24325.4726 VDWAALS = 52126.2241 EELEC = -485027.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 363089.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318014.0656 EKtot = 78194.3940 EPtot = -396208.4596 BOND = 1430.8363 ANGLE = 3721.6377 DIHED = 5388.1388 1-4 NB = 1764.9501 1-4 EEL = 24258.9567 VDWAALS = 52445.1039 EELEC = -485218.0830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 363090.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318013.0281 EKtot = 78064.8612 EPtot = -396077.8893 BOND = 1410.9672 ANGLE = 3708.9114 DIHED = 5382.6724 1-4 NB = 1772.6322 1-4 EEL = 24331.4182 VDWAALS = 51811.3887 EELEC = -484495.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7775E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 363091.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318013.5389 EKtot = 77845.6135 EPtot = -395859.1525 BOND = 1377.0920 ANGLE = 3684.2127 DIHED = 5371.3444 1-4 NB = 1783.1299 1-4 EEL = 24289.9325 VDWAALS = 52196.8679 EELEC = -484561.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 363092.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318014.3833 EKtot = 78261.4230 EPtot = -396275.8063 BOND = 1342.1947 ANGLE = 3714.1148 DIHED = 5381.5289 1-4 NB = 1801.6598 1-4 EEL = 24297.8943 VDWAALS = 52816.5486 EELEC = -485629.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 363093.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318014.2389 EKtot = 78138.2727 EPtot = -396152.5117 BOND = 1356.2847 ANGLE = 3704.0728 DIHED = 5370.8783 1-4 NB = 1777.0691 1-4 EEL = 24309.3609 VDWAALS = 52115.7305 EELEC = -484785.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 363094.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318013.7179 EKtot = 78128.7456 EPtot = -396142.4635 BOND = 1431.7650 ANGLE = 3651.3396 DIHED = 5380.8370 1-4 NB = 1812.2238 1-4 EEL = 24337.8039 VDWAALS = 52312.9266 EELEC = -485069.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 363095.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318014.5467 EKtot = 78311.1793 EPtot = -396325.7261 BOND = 1362.2842 ANGLE = 3711.8056 DIHED = 5391.8273 1-4 NB = 1768.1157 1-4 EEL = 24280.9269 VDWAALS = 52714.8432 EELEC = -485555.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5288E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 363096.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318012.9169 EKtot = 77982.4718 EPtot = -395995.3886 BOND = 1432.9501 ANGLE = 3748.8447 DIHED = 5338.7476 1-4 NB = 1769.0067 1-4 EEL = 24332.2672 VDWAALS = 52449.9021 EELEC = -485067.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 363097.000 TEMP(K) = 300.27 PRESS = 0.0 Etot = -318011.1769 EKtot = 77767.7099 EPtot = -395778.8868 BOND = 1410.9556 ANGLE = 3660.0416 DIHED = 5373.1922 1-4 NB = 1796.4041 1-4 EEL = 24334.5317 VDWAALS = 52013.6078 EELEC = -484367.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5308E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 363098.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318014.1199 EKtot = 78181.6870 EPtot = -396195.8068 BOND = 1379.4003 ANGLE = 3693.9876 DIHED = 5409.9351 1-4 NB = 1822.8434 1-4 EEL = 24290.8656 VDWAALS = 52655.2263 EELEC = -485448.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 363099.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318013.4176 EKtot = 78182.9758 EPtot = -396196.3935 BOND = 1373.0300 ANGLE = 3780.3492 DIHED = 5375.9612 1-4 NB = 1786.2768 1-4 EEL = 24293.7560 VDWAALS = 52568.7600 EELEC = -485374.5266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8452E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 363100.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318015.2019 EKtot = 78017.1806 EPtot = -396032.3824 BOND = 1379.4286 ANGLE = 3660.0931 DIHED = 5407.5532 1-4 NB = 1807.6402 1-4 EEL = 24311.9019 VDWAALS = 52363.8027 EELEC = -484962.8022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8839E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 363101.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318014.5449 EKtot = 77911.7834 EPtot = -395926.3283 BOND = 1336.5607 ANGLE = 3775.9397 DIHED = 5365.8245 1-4 NB = 1793.8978 1-4 EEL = 24317.7271 VDWAALS = 52429.5878 EELEC = -484945.8659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 363102.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318014.7683 EKtot = 77935.0682 EPtot = -395949.8365 BOND = 1415.1023 ANGLE = 3731.8339 DIHED = 5339.3542 1-4 NB = 1792.0282 1-4 EEL = 24336.8044 VDWAALS = 52654.8337 EELEC = -485219.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 363103.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318014.4101 EKtot = 78187.0619 EPtot = -396201.4720 BOND = 1423.6867 ANGLE = 3689.3962 DIHED = 5382.1409 1-4 NB = 1771.9004 1-4 EEL = 24284.1473 VDWAALS = 52114.2030 EELEC = -484866.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 363104.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318012.9117 EKtot = 78293.4475 EPtot = -396306.3592 BOND = 1427.4757 ANGLE = 3675.9207 DIHED = 5392.8545 1-4 NB = 1763.8108 1-4 EEL = 24334.0375 VDWAALS = 53047.7209 EELEC = -485948.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 363105.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318015.5456 EKtot = 78109.3439 EPtot = -396124.8895 BOND = 1393.0310 ANGLE = 3653.4957 DIHED = 5333.5002 1-4 NB = 1786.5089 1-4 EEL = 24392.9326 VDWAALS = 52205.2553 EELEC = -484889.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 363106.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318012.9457 EKtot = 78057.4940 EPtot = -396070.4397 BOND = 1427.5802 ANGLE = 3762.0324 DIHED = 5418.1073 1-4 NB = 1771.3875 1-4 EEL = 24348.6865 VDWAALS = 52085.5711 EELEC = -484883.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 363107.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318014.0945 EKtot = 77937.4920 EPtot = -395951.5865 BOND = 1375.7604 ANGLE = 3753.2810 DIHED = 5398.1167 1-4 NB = 1804.9358 1-4 EEL = 24324.0112 VDWAALS = 53149.8643 EELEC = -485757.5560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 363108.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318013.1299 EKtot = 77875.4204 EPtot = -395888.5503 BOND = 1418.4168 ANGLE = 3727.6712 DIHED = 5383.2216 1-4 NB = 1790.8432 1-4 EEL = 24324.1685 VDWAALS = 51952.8978 EELEC = -484485.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 363109.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318015.5776 EKtot = 78304.0582 EPtot = -396319.6358 BOND = 1361.3920 ANGLE = 3794.3395 DIHED = 5406.6243 1-4 NB = 1768.5361 1-4 EEL = 24237.7603 VDWAALS = 52338.9164 EELEC = -485227.2044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 363110.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318013.6585 EKtot = 78104.9569 EPtot = -396118.6154 BOND = 1399.5582 ANGLE = 3731.7909 DIHED = 5371.5088 1-4 NB = 1787.8120 1-4 EEL = 24351.1317 VDWAALS = 52747.4919 EELEC = -485507.9089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 363111.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318014.1921 EKtot = 78335.2417 EPtot = -396349.4338 BOND = 1400.8547 ANGLE = 3768.3936 DIHED = 5353.7245 1-4 NB = 1781.3785 1-4 EEL = 24336.3937 VDWAALS = 52566.4025 EELEC = -485556.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 363112.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318014.8628 EKtot = 78171.5690 EPtot = -396186.4318 BOND = 1405.3029 ANGLE = 3725.8093 DIHED = 5411.9400 1-4 NB = 1801.6068 1-4 EEL = 24309.0376 VDWAALS = 52478.2991 EELEC = -485318.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 363113.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318013.3259 EKtot = 78286.5656 EPtot = -396299.8915 BOND = 1389.0988 ANGLE = 3766.4151 DIHED = 5397.7850 1-4 NB = 1772.5271 1-4 EEL = 24243.8407 VDWAALS = 52580.1835 EELEC = -485449.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 363114.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318012.6135 EKtot = 78077.8874 EPtot = -396090.5009 BOND = 1424.5320 ANGLE = 3739.6350 DIHED = 5376.9915 1-4 NB = 1796.6115 1-4 EEL = 24326.1553 VDWAALS = 52323.4629 EELEC = -485077.8890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 363115.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318014.5995 EKtot = 78043.0592 EPtot = -396057.6587 BOND = 1354.5412 ANGLE = 3728.9316 DIHED = 5419.2627 1-4 NB = 1781.4718 1-4 EEL = 24389.1661 VDWAALS = 52051.3668 EELEC = -484782.3989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9885E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 363116.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318013.8406 EKtot = 78115.8934 EPtot = -396129.7340 BOND = 1327.4788 ANGLE = 3667.9997 DIHED = 5385.2331 1-4 NB = 1822.3223 1-4 EEL = 24378.9029 VDWAALS = 52236.5108 EELEC = -484948.1816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1878E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 363117.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318014.6801 EKtot = 78363.4687 EPtot = -396378.1488 BOND = 1418.3171 ANGLE = 3751.5686 DIHED = 5374.8572 1-4 NB = 1765.5803 1-4 EEL = 24304.9771 VDWAALS = 52726.4600 EELEC = -485719.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8977E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 363118.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318013.2629 EKtot = 77934.4199 EPtot = -395947.6828 BOND = 1375.7348 ANGLE = 3738.5095 DIHED = 5397.9308 1-4 NB = 1800.1409 1-4 EEL = 24395.7133 VDWAALS = 51877.0854 EELEC = -484532.7974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 363119.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318012.8916 EKtot = 78291.4536 EPtot = -396304.3452 BOND = 1381.0728 ANGLE = 3707.5727 DIHED = 5346.2832 1-4 NB = 1790.2774 1-4 EEL = 24394.0151 VDWAALS = 51767.3167 EELEC = -484690.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 363120.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318012.1989 EKtot = 78142.4728 EPtot = -396154.6718 BOND = 1410.9142 ANGLE = 3726.1435 DIHED = 5377.0947 1-4 NB = 1780.7296 1-4 EEL = 24322.2360 VDWAALS = 51744.2910 EELEC = -484516.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 363121.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318012.7593 EKtot = 78347.3760 EPtot = -396360.1352 BOND = 1405.2204 ANGLE = 3785.1930 DIHED = 5418.6331 1-4 NB = 1785.3305 1-4 EEL = 24346.0655 VDWAALS = 52685.1798 EELEC = -485785.7576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5445E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 363122.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318014.4192 EKtot = 78400.4347 EPtot = -396414.8539 BOND = 1462.4400 ANGLE = 3718.8322 DIHED = 5409.6468 1-4 NB = 1786.7651 1-4 EEL = 24366.4755 VDWAALS = 52530.0409 EELEC = -485689.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 363123.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318015.1795 EKtot = 78337.8570 EPtot = -396353.0365 BOND = 1364.1232 ANGLE = 3777.4285 DIHED = 5364.6501 1-4 NB = 1783.3716 1-4 EEL = 24356.8173 VDWAALS = 52396.9512 EELEC = -485396.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 363124.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318016.5766 EKtot = 78077.3929 EPtot = -396093.9694 BOND = 1371.5295 ANGLE = 3794.6341 DIHED = 5418.0541 1-4 NB = 1771.9896 1-4 EEL = 24355.4909 VDWAALS = 52186.7183 EELEC = -484992.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 363125.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318015.4200 EKtot = 78166.9241 EPtot = -396182.3441 BOND = 1384.8517 ANGLE = 3731.9878 DIHED = 5360.5175 1-4 NB = 1763.6415 1-4 EEL = 24375.2054 VDWAALS = 52636.8578 EELEC = -485435.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 363126.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318015.7486 EKtot = 78138.8590 EPtot = -396154.6077 BOND = 1362.3531 ANGLE = 3775.8048 DIHED = 5355.1950 1-4 NB = 1832.7235 1-4 EEL = 24331.9976 VDWAALS = 52608.5611 EELEC = -485421.2428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 363127.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318014.2997 EKtot = 78256.8072 EPtot = -396271.1069 BOND = 1451.3394 ANGLE = 3651.0993 DIHED = 5398.9357 1-4 NB = 1758.8228 1-4 EEL = 24270.0476 VDWAALS = 52433.4389 EELEC = -485234.7906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 363128.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318015.6524 EKtot = 78337.9977 EPtot = -396353.6500 BOND = 1407.1686 ANGLE = 3670.9559 DIHED = 5381.8726 1-4 NB = 1778.6617 1-4 EEL = 24441.0359 VDWAALS = 52204.8120 EELEC = -485238.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6160E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 363129.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318014.7219 EKtot = 78140.5115 EPtot = -396155.2334 BOND = 1337.6348 ANGLE = 3699.8969 DIHED = 5355.8175 1-4 NB = 1806.8285 1-4 EEL = 24365.2069 VDWAALS = 52447.6906 EELEC = -485168.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 363130.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318013.4122 EKtot = 78078.3608 EPtot = -396091.7730 BOND = 1353.2271 ANGLE = 3733.1305 DIHED = 5391.6862 1-4 NB = 1838.2507 1-4 EEL = 24373.6950 VDWAALS = 52259.0584 EELEC = -485040.8208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3198E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 363131.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318016.1304 EKtot = 78224.0819 EPtot = -396240.2124 BOND = 1398.6194 ANGLE = 3700.3169 DIHED = 5352.7370 1-4 NB = 1784.5766 1-4 EEL = 24352.4969 VDWAALS = 52373.0521 EELEC = -485202.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 363132.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318015.3480 EKtot = 77984.9205 EPtot = -396000.2684 BOND = 1382.1092 ANGLE = 3655.0562 DIHED = 5391.5089 1-4 NB = 1794.9947 1-4 EEL = 24349.7969 VDWAALS = 52405.2911 EELEC = -484979.0254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 363133.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -318015.2145 EKtot = 78430.2912 EPtot = -396445.5057 BOND = 1470.7446 ANGLE = 3642.4335 DIHED = 5365.7729 1-4 NB = 1777.7704 1-4 EEL = 24340.9139 VDWAALS = 52171.1124 EELEC = -485214.2534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 363134.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318014.6262 EKtot = 78216.7847 EPtot = -396231.4109 BOND = 1392.5618 ANGLE = 3666.7052 DIHED = 5417.8661 1-4 NB = 1804.1591 1-4 EEL = 24345.0163 VDWAALS = 52588.7607 EELEC = -485446.4800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 363135.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318015.0646 EKtot = 78129.1359 EPtot = -396144.2005 BOND = 1371.1393 ANGLE = 3707.4119 DIHED = 5371.6823 1-4 NB = 1774.4275 1-4 EEL = 24315.3455 VDWAALS = 51582.6127 EELEC = -484266.8196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 363136.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318014.3314 EKtot = 77956.0196 EPtot = -395970.3510 BOND = 1438.1554 ANGLE = 3684.4526 DIHED = 5336.9892 1-4 NB = 1804.7728 1-4 EEL = 24392.7755 VDWAALS = 52664.7876 EELEC = -485292.2840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7847E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 363137.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318014.0685 EKtot = 78267.2088 EPtot = -396281.2773 BOND = 1375.6756 ANGLE = 3708.2240 DIHED = 5379.0031 1-4 NB = 1824.0688 1-4 EEL = 24301.0667 VDWAALS = 52257.9366 EELEC = -485127.2522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 363138.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318013.7082 EKtot = 77954.7103 EPtot = -395968.4185 BOND = 1367.0055 ANGLE = 3728.7515 DIHED = 5395.3482 1-4 NB = 1768.5703 1-4 EEL = 24349.5024 VDWAALS = 52051.3894 EELEC = -484628.9858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4017E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 363139.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318013.2573 EKtot = 78198.3888 EPtot = -396211.6461 BOND = 1395.6960 ANGLE = 3779.4843 DIHED = 5411.4640 1-4 NB = 1804.5223 1-4 EEL = 24252.8529 VDWAALS = 52051.5720 EELEC = -484907.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 363140.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318012.8163 EKtot = 78318.5950 EPtot = -396331.4113 BOND = 1428.9070 ANGLE = 3713.8198 DIHED = 5359.3095 1-4 NB = 1750.5526 1-4 EEL = 24300.6696 VDWAALS = 52601.0111 EELEC = -485485.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 363141.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318013.0729 EKtot = 78026.4237 EPtot = -396039.4967 BOND = 1417.3149 ANGLE = 3708.7532 DIHED = 5411.0467 1-4 NB = 1811.8414 1-4 EEL = 24288.1630 VDWAALS = 52488.6251 EELEC = -485165.2410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 363142.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318014.0859 EKtot = 78233.6980 EPtot = -396247.7839 BOND = 1373.4870 ANGLE = 3770.0415 DIHED = 5411.9595 1-4 NB = 1765.1005 1-4 EEL = 24237.4773 VDWAALS = 52702.3333 EELEC = -485508.1830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 363143.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318014.8523 EKtot = 78450.3035 EPtot = -396465.1558 BOND = 1421.4762 ANGLE = 3727.7485 DIHED = 5319.8329 1-4 NB = 1796.3582 1-4 EEL = 24285.7300 VDWAALS = 52645.3758 EELEC = -485661.6774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 363144.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318011.9905 EKtot = 77888.4960 EPtot = -395900.4865 BOND = 1373.0181 ANGLE = 3668.7203 DIHED = 5392.3386 1-4 NB = 1828.5708 1-4 EEL = 24351.6504 VDWAALS = 53054.4020 EELEC = -485569.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 363145.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318014.6222 EKtot = 78067.8269 EPtot = -396082.4491 BOND = 1385.9341 ANGLE = 3734.5895 DIHED = 5386.8568 1-4 NB = 1781.1162 1-4 EEL = 24314.8883 VDWAALS = 51965.9353 EELEC = -484651.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6556E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 363146.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318013.7050 EKtot = 78150.7674 EPtot = -396164.4724 BOND = 1387.2410 ANGLE = 3729.5063 DIHED = 5372.7643 1-4 NB = 1822.4516 1-4 EEL = 24402.0283 VDWAALS = 52562.1473 EELEC = -485440.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 363147.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318015.9111 EKtot = 78047.8149 EPtot = -396063.7261 BOND = 1339.5133 ANGLE = 3785.6545 DIHED = 5382.1370 1-4 NB = 1797.9258 1-4 EEL = 24285.1063 VDWAALS = 52619.7942 EELEC = -485273.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 363148.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318015.0080 EKtot = 78240.0828 EPtot = -396255.0909 BOND = 1351.2794 ANGLE = 3725.4686 DIHED = 5391.1477 1-4 NB = 1791.0696 1-4 EEL = 24345.9674 VDWAALS = 52478.1825 EELEC = -485338.2061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 363149.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -318013.5725 EKtot = 78503.0864 EPtot = -396516.6589 BOND = 1377.1013 ANGLE = 3732.5321 DIHED = 5376.4690 1-4 NB = 1767.5441 1-4 EEL = 24285.9137 VDWAALS = 52198.7346 EELEC = -485254.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 363150.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318014.2824 EKtot = 78318.9701 EPtot = -396333.2524 BOND = 1402.2575 ANGLE = 3651.1287 DIHED = 5407.2651 1-4 NB = 1771.1739 1-4 EEL = 24313.3139 VDWAALS = 52601.2066 EELEC = -485479.5981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 363151.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318013.6280 EKtot = 78017.4292 EPtot = -396031.0572 BOND = 1346.8533 ANGLE = 3810.5423 DIHED = 5396.9004 1-4 NB = 1783.1387 1-4 EEL = 24361.7543 VDWAALS = 52843.4331 EELEC = -485573.6793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 363152.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318014.6198 EKtot = 78167.6075 EPtot = -396182.2273 BOND = 1409.7738 ANGLE = 3838.4468 DIHED = 5399.1405 1-4 NB = 1764.2799 1-4 EEL = 24250.3632 VDWAALS = 51919.4565 EELEC = -484763.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 363153.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318012.9473 EKtot = 77965.2901 EPtot = -395978.2374 BOND = 1335.8262 ANGLE = 3770.0200 DIHED = 5385.6137 1-4 NB = 1794.8452 1-4 EEL = 24310.7528 VDWAALS = 52669.4175 EELEC = -485244.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 363154.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318011.7847 EKtot = 78080.9551 EPtot = -396092.7398 BOND = 1402.4798 ANGLE = 3723.0811 DIHED = 5404.2043 1-4 NB = 1763.1576 1-4 EEL = 24320.4586 VDWAALS = 52536.3648 EELEC = -485242.4862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 363155.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318013.1516 EKtot = 77994.4012 EPtot = -396007.5528 BOND = 1443.3107 ANGLE = 3698.8333 DIHED = 5402.3931 1-4 NB = 1780.7836 1-4 EEL = 24353.5245 VDWAALS = 52436.1900 EELEC = -485122.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 363156.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318014.3160 EKtot = 78326.7391 EPtot = -396341.0551 BOND = 1387.8202 ANGLE = 3745.6018 DIHED = 5346.5128 1-4 NB = 1788.1862 1-4 EEL = 24298.3723 VDWAALS = 52880.1762 EELEC = -485787.7247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 363157.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318014.0957 EKtot = 78103.3066 EPtot = -396117.4023 BOND = 1387.0606 ANGLE = 3737.8656 DIHED = 5412.8386 1-4 NB = 1757.8305 1-4 EEL = 24246.5779 VDWAALS = 52664.4815 EELEC = -485324.0569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5192E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 363158.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318012.5302 EKtot = 78265.8009 EPtot = -396278.3311 BOND = 1380.9841 ANGLE = 3755.2071 DIHED = 5367.9902 1-4 NB = 1779.8293 1-4 EEL = 24355.2137 VDWAALS = 52558.8527 EELEC = -485476.4081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8825E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 363159.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318013.0266 EKtot = 77965.8987 EPtot = -395978.9254 BOND = 1399.0753 ANGLE = 3698.8474 DIHED = 5382.3226 1-4 NB = 1787.6495 1-4 EEL = 24315.0592 VDWAALS = 52502.2544 EELEC = -485064.1337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2154E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 363160.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318014.7774 EKtot = 78067.4148 EPtot = -396082.1922 BOND = 1324.0730 ANGLE = 3714.2047 DIHED = 5343.4156 1-4 NB = 1806.3957 1-4 EEL = 24398.1806 VDWAALS = 52364.0142 EELEC = -485032.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 363161.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318013.9648 EKtot = 78180.0166 EPtot = -396193.9814 BOND = 1354.3415 ANGLE = 3674.7830 DIHED = 5320.3792 1-4 NB = 1806.3093 1-4 EEL = 24318.0172 VDWAALS = 52759.2480 EELEC = -485427.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 363162.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318013.6770 EKtot = 77994.4366 EPtot = -396008.1136 BOND = 1365.2061 ANGLE = 3665.9943 DIHED = 5385.6488 1-4 NB = 1780.6459 1-4 EEL = 24356.9821 VDWAALS = 51992.3369 EELEC = -484554.9277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 363163.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318012.4533 EKtot = 77801.5407 EPtot = -395813.9940 BOND = 1393.9537 ANGLE = 3741.3898 DIHED = 5356.1194 1-4 NB = 1746.2065 1-4 EEL = 24241.8032 VDWAALS = 51903.5135 EELEC = -484196.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5202E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 363164.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318012.4548 EKtot = 78190.7833 EPtot = -396203.2382 BOND = 1400.2267 ANGLE = 3749.3878 DIHED = 5365.1668 1-4 NB = 1786.2741 1-4 EEL = 24324.0492 VDWAALS = 52396.5196 EELEC = -485224.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5370E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 363165.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318013.9651 EKtot = 77967.3264 EPtot = -395981.2915 BOND = 1371.9595 ANGLE = 3726.5633 DIHED = 5363.7174 1-4 NB = 1783.0538 1-4 EEL = 24334.7271 VDWAALS = 52134.1512 EELEC = -484695.4637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 363166.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -318013.5467 EKtot = 78535.4395 EPtot = -396548.9861 BOND = 1390.0934 ANGLE = 3753.3310 DIHED = 5401.3651 1-4 NB = 1788.4179 1-4 EEL = 24318.8595 VDWAALS = 52329.9273 EELEC = -485530.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 363167.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318014.3267 EKtot = 78169.5275 EPtot = -396183.8542 BOND = 1430.4278 ANGLE = 3703.1007 DIHED = 5380.4503 1-4 NB = 1773.2825 1-4 EEL = 24306.4178 VDWAALS = 52537.8917 EELEC = -485315.4249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6094E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 363168.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318014.0475 EKtot = 77966.9929 EPtot = -395981.0405 BOND = 1333.1471 ANGLE = 3682.7653 DIHED = 5364.7102 1-4 NB = 1793.7456 1-4 EEL = 24395.4039 VDWAALS = 52008.9064 EELEC = -484559.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 363169.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318013.1358 EKtot = 78014.5864 EPtot = -396027.7222 BOND = 1396.2404 ANGLE = 3684.5792 DIHED = 5347.1965 1-4 NB = 1782.6518 1-4 EEL = 24362.9217 VDWAALS = 52749.5102 EELEC = -485350.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6503E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 363170.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318013.9069 EKtot = 77917.2502 EPtot = -395931.1570 BOND = 1396.9594 ANGLE = 3657.3438 DIHED = 5429.3403 1-4 NB = 1766.2153 1-4 EEL = 24292.8411 VDWAALS = 52296.0116 EELEC = -484769.8685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 363171.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318013.9766 EKtot = 77961.0743 EPtot = -395975.0509 BOND = 1469.2839 ANGLE = 3675.4063 DIHED = 5401.6303 1-4 NB = 1784.0631 1-4 EEL = 24319.6413 VDWAALS = 52709.3848 EELEC = -485334.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4017E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 363172.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318015.5228 EKtot = 77912.4982 EPtot = -395928.0210 BOND = 1346.1791 ANGLE = 3696.0663 DIHED = 5436.4259 1-4 NB = 1799.5047 1-4 EEL = 24355.6296 VDWAALS = 52891.9616 EELEC = -485453.7881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 363173.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318013.4818 EKtot = 77999.3038 EPtot = -396012.7857 BOND = 1387.3918 ANGLE = 3758.4451 DIHED = 5374.8671 1-4 NB = 1788.6076 1-4 EEL = 24311.5376 VDWAALS = 52308.7398 EELEC = -484942.3748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 363174.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318014.7391 EKtot = 78268.3474 EPtot = -396283.0866 BOND = 1360.9097 ANGLE = 3727.5132 DIHED = 5358.2653 1-4 NB = 1817.7515 1-4 EEL = 24376.9976 VDWAALS = 52519.2622 EELEC = -485443.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 363175.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318014.3867 EKtot = 78295.3242 EPtot = -396309.7109 BOND = 1387.1711 ANGLE = 3674.6914 DIHED = 5396.8157 1-4 NB = 1788.5993 1-4 EEL = 24343.3713 VDWAALS = 52641.4492 EELEC = -485541.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 363176.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318012.2689 EKtot = 77908.6458 EPtot = -395920.9148 BOND = 1386.6813 ANGLE = 3745.3474 DIHED = 5417.9336 1-4 NB = 1793.0884 1-4 EEL = 24304.6813 VDWAALS = 52492.8244 EELEC = -485061.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 363177.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318013.5661 EKtot = 78147.2435 EPtot = -396160.8096 BOND = 1354.1938 ANGLE = 3723.1792 DIHED = 5414.5058 1-4 NB = 1769.2452 1-4 EEL = 24304.1553 VDWAALS = 52192.0490 EELEC = -484918.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 363178.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318013.5669 EKtot = 78356.4377 EPtot = -396370.0046 BOND = 1372.3170 ANGLE = 3699.3001 DIHED = 5442.0795 1-4 NB = 1784.4655 1-4 EEL = 24341.3028 VDWAALS = 52606.8906 EELEC = -485616.3601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 363179.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318012.5860 EKtot = 77738.5455 EPtot = -395751.1314 BOND = 1415.0593 ANGLE = 3688.3679 DIHED = 5425.0241 1-4 NB = 1786.3725 1-4 EEL = 24326.0541 VDWAALS = 52378.8741 EELEC = -484770.8834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 363180.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318015.3495 EKtot = 78223.3892 EPtot = -396238.7387 BOND = 1387.8115 ANGLE = 3720.2832 DIHED = 5340.1810 1-4 NB = 1799.4222 1-4 EEL = 24346.2079 VDWAALS = 52780.8676 EELEC = -485613.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 363181.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318013.2438 EKtot = 77952.9051 EPtot = -395966.1489 BOND = 1384.4313 ANGLE = 3661.2178 DIHED = 5357.8350 1-4 NB = 1787.3314 1-4 EEL = 24323.3338 VDWAALS = 52477.1146 EELEC = -484957.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 363182.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318012.9616 EKtot = 77887.0702 EPtot = -395900.0318 BOND = 1425.9826 ANGLE = 3664.8748 DIHED = 5424.2899 1-4 NB = 1794.3836 1-4 EEL = 24389.7174 VDWAALS = 52366.9772 EELEC = -484966.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 363183.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318014.0785 EKtot = 78251.4250 EPtot = -396265.5035 BOND = 1418.0876 ANGLE = 3675.6650 DIHED = 5418.4865 1-4 NB = 1780.6759 1-4 EEL = 24289.1942 VDWAALS = 52205.9636 EELEC = -485053.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 363184.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318013.8492 EKtot = 78113.0083 EPtot = -396126.8575 BOND = 1406.7220 ANGLE = 3809.6129 DIHED = 5399.9639 1-4 NB = 1809.8977 1-4 EEL = 24294.5631 VDWAALS = 52879.7800 EELEC = -485727.3970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 363185.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318014.8949 EKtot = 78348.2678 EPtot = -396363.1627 BOND = 1393.9181 ANGLE = 3731.9442 DIHED = 5389.6440 1-4 NB = 1779.7220 1-4 EEL = 24310.2036 VDWAALS = 52550.0548 EELEC = -485518.6494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9623E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 363186.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318014.8069 EKtot = 78251.7068 EPtot = -396266.5136 BOND = 1401.9028 ANGLE = 3751.2595 DIHED = 5410.5063 1-4 NB = 1806.8813 1-4 EEL = 24347.9447 VDWAALS = 52110.5589 EELEC = -485095.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 363187.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318013.4895 EKtot = 78109.5775 EPtot = -396123.0671 BOND = 1466.1249 ANGLE = 3746.3977 DIHED = 5404.9162 1-4 NB = 1788.8707 1-4 EEL = 24291.6088 VDWAALS = 52537.6490 EELEC = -485358.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 363188.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318015.6923 EKtot = 78262.1561 EPtot = -396277.8484 BOND = 1427.6375 ANGLE = 3744.3559 DIHED = 5418.3969 1-4 NB = 1813.2750 1-4 EEL = 24296.6944 VDWAALS = 52373.3333 EELEC = -485351.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 363189.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318012.4313 EKtot = 77803.6345 EPtot = -395816.0657 BOND = 1446.4218 ANGLE = 3722.8231 DIHED = 5386.7880 1-4 NB = 1811.5689 1-4 EEL = 24300.3653 VDWAALS = 51938.1787 EELEC = -484422.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9548E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 363190.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318012.9669 EKtot = 78177.6854 EPtot = -396190.6523 BOND = 1412.3367 ANGLE = 3692.1419 DIHED = 5395.9834 1-4 NB = 1809.7521 1-4 EEL = 24375.0150 VDWAALS = 52568.2340 EELEC = -485444.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 363191.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318013.5202 EKtot = 78304.2097 EPtot = -396317.7300 BOND = 1426.1832 ANGLE = 3738.4866 DIHED = 5421.4464 1-4 NB = 1774.3438 1-4 EEL = 24383.8131 VDWAALS = 52287.5802 EELEC = -485349.5833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 363192.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318015.4072 EKtot = 78169.6528 EPtot = -396185.0600 BOND = 1364.5472 ANGLE = 3706.9071 DIHED = 5412.2943 1-4 NB = 1817.0577 1-4 EEL = 24321.8214 VDWAALS = 52076.2417 EELEC = -484883.9293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 363193.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318014.3097 EKtot = 78260.8687 EPtot = -396275.1784 BOND = 1409.1900 ANGLE = 3689.2595 DIHED = 5413.1575 1-4 NB = 1800.4982 1-4 EEL = 24291.6005 VDWAALS = 52297.2839 EELEC = -485176.1682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 363194.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318014.0555 EKtot = 78446.3742 EPtot = -396460.4297 BOND = 1395.0094 ANGLE = 3678.7965 DIHED = 5363.7234 1-4 NB = 1789.7356 1-4 EEL = 24300.7105 VDWAALS = 52851.2260 EELEC = -485839.6311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7254E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 363195.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318014.3919 EKtot = 78183.2662 EPtot = -396197.6581 BOND = 1419.9330 ANGLE = 3759.6073 DIHED = 5357.4830 1-4 NB = 1773.2304 1-4 EEL = 24303.9068 VDWAALS = 52624.9831 EELEC = -485436.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 363196.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318014.9606 EKtot = 78311.4514 EPtot = -396326.4121 BOND = 1341.9506 ANGLE = 3711.5005 DIHED = 5381.8851 1-4 NB = 1796.1687 1-4 EEL = 24303.9894 VDWAALS = 51817.2380 EELEC = -484679.1443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 363197.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318016.3257 EKtot = 78449.7433 EPtot = -396466.0690 BOND = 1378.5732 ANGLE = 3744.8707 DIHED = 5359.9845 1-4 NB = 1780.7042 1-4 EEL = 24313.2510 VDWAALS = 52890.7804 EELEC = -485934.2331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 363198.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318013.9189 EKtot = 78064.5832 EPtot = -396078.5020 BOND = 1360.6673 ANGLE = 3730.1359 DIHED = 5403.1394 1-4 NB = 1814.9852 1-4 EEL = 24444.1381 VDWAALS = 53035.3321 EELEC = -485866.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 363199.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318015.0073 EKtot = 78279.9620 EPtot = -396294.9693 BOND = 1370.0286 ANGLE = 3741.5716 DIHED = 5402.4709 1-4 NB = 1768.7440 1-4 EEL = 24305.1372 VDWAALS = 52351.3242 EELEC = -485234.2459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 363200.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318011.4011 EKtot = 78193.5089 EPtot = -396204.9100 BOND = 1424.2524 ANGLE = 3650.3834 DIHED = 5416.5235 1-4 NB = 1799.0985 1-4 EEL = 24345.8259 VDWAALS = 52638.0107 EELEC = -485479.0045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8871E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 363201.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318013.1044 EKtot = 78250.1886 EPtot = -396263.2930 BOND = 1428.7410 ANGLE = 3707.6887 DIHED = 5414.5071 1-4 NB = 1786.0476 1-4 EEL = 24401.3152 VDWAALS = 52601.3071 EELEC = -485602.8997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 363202.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318013.6844 EKtot = 78124.5397 EPtot = -396138.2241 BOND = 1413.9010 ANGLE = 3791.7071 DIHED = 5434.2686 1-4 NB = 1791.0505 1-4 EEL = 24323.1195 VDWAALS = 52186.1988 EELEC = -485078.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 363203.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318016.0150 EKtot = 78350.3782 EPtot = -396366.3932 BOND = 1387.6153 ANGLE = 3620.1841 DIHED = 5376.7580 1-4 NB = 1812.6181 1-4 EEL = 24344.0123 VDWAALS = 51955.1986 EELEC = -484862.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 363204.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318015.0299 EKtot = 78231.0191 EPtot = -396246.0490 BOND = 1421.3632 ANGLE = 3651.5438 DIHED = 5376.1972 1-4 NB = 1787.5507 1-4 EEL = 24364.6565 VDWAALS = 52531.5960 EELEC = -485378.9563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7123E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 363205.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318013.7721 EKtot = 78031.7782 EPtot = -396045.5503 BOND = 1415.1137 ANGLE = 3702.8055 DIHED = 5426.6867 1-4 NB = 1773.3544 1-4 EEL = 24357.3255 VDWAALS = 52338.6005 EELEC = -485059.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2044E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 363206.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318012.4001 EKtot = 77894.2103 EPtot = -395906.6103 BOND = 1404.1489 ANGLE = 3741.4383 DIHED = 5365.8204 1-4 NB = 1802.4097 1-4 EEL = 24372.4682 VDWAALS = 52561.1751 EELEC = -485154.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 363207.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318012.5508 EKtot = 78042.0115 EPtot = -396054.5624 BOND = 1378.1493 ANGLE = 3764.0083 DIHED = 5418.6660 1-4 NB = 1772.8811 1-4 EEL = 24349.9938 VDWAALS = 52301.6589 EELEC = -485039.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 363208.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318014.8961 EKtot = 77998.8288 EPtot = -396013.7249 BOND = 1391.8636 ANGLE = 3745.3712 DIHED = 5403.3896 1-4 NB = 1792.9261 1-4 EEL = 24306.1831 VDWAALS = 52809.1212 EELEC = -485462.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 363209.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318013.5899 EKtot = 78195.4752 EPtot = -396209.0651 BOND = 1396.2741 ANGLE = 3787.1427 DIHED = 5425.3686 1-4 NB = 1798.2337 1-4 EEL = 24407.7542 VDWAALS = 52412.3659 EELEC = -485436.2043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 363210.000 TEMP(K) = 300.17 PRESS = 0.0 Etot = -318013.9941 EKtot = 77742.2705 EPtot = -395756.2646 BOND = 1372.1760 ANGLE = 3664.4117 DIHED = 5464.4234 1-4 NB = 1797.0075 1-4 EEL = 24345.1644 VDWAALS = 52548.1717 EELEC = -484947.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 363211.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318014.8688 EKtot = 78096.8006 EPtot = -396111.6694 BOND = 1405.7190 ANGLE = 3704.6631 DIHED = 5395.2213 1-4 NB = 1769.6299 1-4 EEL = 24273.9298 VDWAALS = 52486.4462 EELEC = -485147.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7720E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 363212.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318013.7585 EKtot = 78021.5270 EPtot = -396035.2855 BOND = 1409.8786 ANGLE = 3797.9351 DIHED = 5395.5526 1-4 NB = 1769.8367 1-4 EEL = 24319.0266 VDWAALS = 52093.3002 EELEC = -484820.8153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2766E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 363213.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318014.1262 EKtot = 78311.4958 EPtot = -396325.6220 BOND = 1402.2843 ANGLE = 3634.9330 DIHED = 5376.0644 1-4 NB = 1793.5601 1-4 EEL = 24262.6987 VDWAALS = 52008.6824 EELEC = -484803.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8038E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 363214.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318014.4117 EKtot = 78180.9822 EPtot = -396195.3939 BOND = 1403.2312 ANGLE = 3705.8039 DIHED = 5381.2881 1-4 NB = 1758.7519 1-4 EEL = 24287.7007 VDWAALS = 52269.1503 EELEC = -485001.3200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 363215.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318014.5688 EKtot = 78158.7557 EPtot = -396173.3244 BOND = 1381.5277 ANGLE = 3703.8893 DIHED = 5366.3824 1-4 NB = 1792.9558 1-4 EEL = 24392.1233 VDWAALS = 52514.3806 EELEC = -485324.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 363216.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318013.6117 EKtot = 78478.5143 EPtot = -396492.1260 BOND = 1393.8713 ANGLE = 3715.5656 DIHED = 5409.2472 1-4 NB = 1815.2000 1-4 EEL = 24341.0981 VDWAALS = 52428.9010 EELEC = -485596.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 363217.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318010.7520 EKtot = 78042.7310 EPtot = -396053.4830 BOND = 1432.5210 ANGLE = 3716.9367 DIHED = 5413.8961 1-4 NB = 1829.2089 1-4 EEL = 24401.1275 VDWAALS = 52189.0480 EELEC = -485036.2211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3334E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 363218.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318014.1076 EKtot = 78010.7415 EPtot = -396024.8492 BOND = 1391.7721 ANGLE = 3654.4988 DIHED = 5419.8297 1-4 NB = 1809.6521 1-4 EEL = 24375.4938 VDWAALS = 52261.9816 EELEC = -484938.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 363219.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318014.2864 EKtot = 78192.4111 EPtot = -396206.6975 BOND = 1433.9535 ANGLE = 3683.1389 DIHED = 5381.2817 1-4 NB = 1780.1583 1-4 EEL = 24271.9748 VDWAALS = 52580.1243 EELEC = -485337.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 363220.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318015.4870 EKtot = 78140.9376 EPtot = -396156.4246 BOND = 1309.6466 ANGLE = 3687.8141 DIHED = 5422.1087 1-4 NB = 1802.0111 1-4 EEL = 24369.2776 VDWAALS = 52091.8407 EELEC = -484839.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 363221.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318013.1950 EKtot = 78108.0572 EPtot = -396121.2522 BOND = 1352.1022 ANGLE = 3703.4848 DIHED = 5385.0422 1-4 NB = 1804.8229 1-4 EEL = 24341.7542 VDWAALS = 52447.9814 EELEC = -485156.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 363222.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318013.5255 EKtot = 77917.8890 EPtot = -395931.4145 BOND = 1398.7113 ANGLE = 3705.6573 DIHED = 5374.0167 1-4 NB = 1783.2232 1-4 EEL = 24350.3467 VDWAALS = 52087.7307 EELEC = -484631.1004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 363223.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318014.2370 EKtot = 77997.8166 EPtot = -396012.0536 BOND = 1369.5176 ANGLE = 3692.9373 DIHED = 5404.1132 1-4 NB = 1775.3229 1-4 EEL = 24366.6568 VDWAALS = 52217.9619 EELEC = -484838.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 363224.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318013.6246 EKtot = 78050.8808 EPtot = -396064.5054 BOND = 1410.4831 ANGLE = 3647.9072 DIHED = 5385.3716 1-4 NB = 1824.4881 1-4 EEL = 24375.3320 VDWAALS = 52418.2899 EELEC = -485126.3773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5215E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 363225.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318012.5617 EKtot = 78379.7171 EPtot = -396392.2788 BOND = 1382.3679 ANGLE = 3639.7381 DIHED = 5382.1229 1-4 NB = 1812.6399 1-4 EEL = 24344.1475 VDWAALS = 52281.4251 EELEC = -485234.7201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 363226.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318012.6060 EKtot = 78188.5519 EPtot = -396201.1578 BOND = 1415.1776 ANGLE = 3697.1218 DIHED = 5398.9236 1-4 NB = 1824.0697 1-4 EEL = 24293.1746 VDWAALS = 51881.8490 EELEC = -484711.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 363227.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318013.5536 EKtot = 78093.6395 EPtot = -396107.1931 BOND = 1421.2366 ANGLE = 3723.4410 DIHED = 5364.5428 1-4 NB = 1781.0890 1-4 EEL = 24300.9011 VDWAALS = 52358.2833 EELEC = -485056.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 363228.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318014.0351 EKtot = 78216.3328 EPtot = -396230.3679 BOND = 1421.1692 ANGLE = 3680.8647 DIHED = 5352.4044 1-4 NB = 1828.2102 1-4 EEL = 24321.8388 VDWAALS = 52621.1202 EELEC = -485455.9754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 363229.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318013.2313 EKtot = 77889.6334 EPtot = -395902.8647 BOND = 1409.2950 ANGLE = 3712.9656 DIHED = 5389.3204 1-4 NB = 1785.5482 1-4 EEL = 24351.3969 VDWAALS = 53130.1202 EELEC = -485681.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7413E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 363230.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318013.9780 EKtot = 78010.3698 EPtot = -396024.3479 BOND = 1374.9554 ANGLE = 3706.9047 DIHED = 5363.9954 1-4 NB = 1796.4299 1-4 EEL = 24355.1928 VDWAALS = 52182.1297 EELEC = -484803.9558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 363231.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318012.7198 EKtot = 77950.9279 EPtot = -395963.6476 BOND = 1446.4719 ANGLE = 3728.3336 DIHED = 5382.1347 1-4 NB = 1779.6287 1-4 EEL = 24271.9320 VDWAALS = 52232.8264 EELEC = -484804.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 363232.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318013.6743 EKtot = 78356.4095 EPtot = -396370.0838 BOND = 1392.4901 ANGLE = 3700.4898 DIHED = 5426.2859 1-4 NB = 1795.8220 1-4 EEL = 24327.1252 VDWAALS = 52297.0682 EELEC = -485309.3651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 363233.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318014.4198 EKtot = 78114.8953 EPtot = -396129.3151 BOND = 1418.9654 ANGLE = 3690.4253 DIHED = 5359.4042 1-4 NB = 1773.6459 1-4 EEL = 24288.7485 VDWAALS = 51774.6118 EELEC = -484435.1161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 363234.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318013.7229 EKtot = 78102.6160 EPtot = -396116.3389 BOND = 1373.2767 ANGLE = 3563.5724 DIHED = 5362.9085 1-4 NB = 1791.9100 1-4 EEL = 24257.7181 VDWAALS = 52450.4812 EELEC = -484916.2059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 363235.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318014.2414 EKtot = 78196.7837 EPtot = -396211.0251 BOND = 1444.5789 ANGLE = 3590.4611 DIHED = 5401.3925 1-4 NB = 1770.3372 1-4 EEL = 24273.3846 VDWAALS = 52134.5004 EELEC = -484825.6800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 363236.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318014.7780 EKtot = 77947.6418 EPtot = -395962.4197 BOND = 1365.1343 ANGLE = 3766.0426 DIHED = 5366.5679 1-4 NB = 1780.4085 1-4 EEL = 24301.9660 VDWAALS = 52600.4746 EELEC = -485143.0136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8110E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 363237.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318014.4192 EKtot = 78089.8291 EPtot = -396104.2483 BOND = 1312.8535 ANGLE = 3650.6697 DIHED = 5370.9219 1-4 NB = 1839.7854 1-4 EEL = 24299.2842 VDWAALS = 52652.3072 EELEC = -485230.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6481E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 363238.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318014.2953 EKtot = 78010.4830 EPtot = -396024.7782 BOND = 1344.1482 ANGLE = 3682.2465 DIHED = 5390.1972 1-4 NB = 1796.3142 1-4 EEL = 24339.5941 VDWAALS = 52227.2139 EELEC = -484804.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 363239.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318014.6376 EKtot = 78368.4218 EPtot = -396383.0594 BOND = 1363.8519 ANGLE = 3645.5106 DIHED = 5340.7779 1-4 NB = 1776.2521 1-4 EEL = 24296.7153 VDWAALS = 52356.4870 EELEC = -485162.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9026E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 363240.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318013.9067 EKtot = 78367.5454 EPtot = -396381.4521 BOND = 1378.7793 ANGLE = 3778.7171 DIHED = 5363.9001 1-4 NB = 1804.0260 1-4 EEL = 24288.7416 VDWAALS = 52874.9406 EELEC = -485870.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 363241.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318012.6819 EKtot = 77949.5523 EPtot = -395962.2342 BOND = 1377.5227 ANGLE = 3719.5557 DIHED = 5356.2963 1-4 NB = 1784.9362 1-4 EEL = 24261.9061 VDWAALS = 52115.6116 EELEC = -484578.0628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 363242.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -318015.4179 EKtot = 78639.7536 EPtot = -396655.1715 BOND = 1376.3833 ANGLE = 3622.7469 DIHED = 5348.7299 1-4 NB = 1796.0471 1-4 EEL = 24326.1312 VDWAALS = 52250.1424 EELEC = -485375.3523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 363243.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318014.1208 EKtot = 78191.1812 EPtot = -396205.3019 BOND = 1370.9467 ANGLE = 3692.4880 DIHED = 5373.9626 1-4 NB = 1828.9551 1-4 EEL = 24329.7807 VDWAALS = 52035.9021 EELEC = -484837.3372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 363244.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318015.2693 EKtot = 78131.9949 EPtot = -396147.2641 BOND = 1411.2066 ANGLE = 3693.9710 DIHED = 5352.5910 1-4 NB = 1795.0501 1-4 EEL = 24299.0944 VDWAALS = 52388.4098 EELEC = -485087.5871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2981E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 363245.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318013.6155 EKtot = 78079.6270 EPtot = -396093.2425 BOND = 1366.2174 ANGLE = 3742.5108 DIHED = 5384.8869 1-4 NB = 1804.6562 1-4 EEL = 24306.3367 VDWAALS = 52136.6692 EELEC = -484834.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 363246.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318012.8564 EKtot = 78161.8895 EPtot = -396174.7459 BOND = 1356.1960 ANGLE = 3829.8524 DIHED = 5356.6407 1-4 NB = 1755.6756 1-4 EEL = 24263.7620 VDWAALS = 51583.6095 EELEC = -484320.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 363247.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318012.7194 EKtot = 78162.3808 EPtot = -396175.1002 BOND = 1384.8120 ANGLE = 3714.8265 DIHED = 5385.6342 1-4 NB = 1796.4621 1-4 EEL = 24351.6458 VDWAALS = 52737.0752 EELEC = -485545.5559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 363248.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318014.4249 EKtot = 78098.7095 EPtot = -396113.1344 BOND = 1362.7455 ANGLE = 3734.8826 DIHED = 5357.2104 1-4 NB = 1792.5061 1-4 EEL = 24351.7617 VDWAALS = 52620.3529 EELEC = -485332.5935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 363249.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318014.2432 EKtot = 78247.6418 EPtot = -396261.8850 BOND = 1411.3343 ANGLE = 3735.4909 DIHED = 5359.7320 1-4 NB = 1811.0089 1-4 EEL = 24261.4681 VDWAALS = 52578.9840 EELEC = -485419.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 363250.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318012.8289 EKtot = 77997.4386 EPtot = -396010.2674 BOND = 1421.4611 ANGLE = 3740.2006 DIHED = 5377.5547 1-4 NB = 1773.4900 1-4 EEL = 24290.4116 VDWAALS = 52639.0191 EELEC = -485252.4045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6943E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 363251.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318013.3958 EKtot = 78088.9075 EPtot = -396102.3033 BOND = 1371.7199 ANGLE = 3850.4447 DIHED = 5390.1912 1-4 NB = 1766.7397 1-4 EEL = 24291.2814 VDWAALS = 52262.2498 EELEC = -485034.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8984E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 363252.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318014.1107 EKtot = 78270.8070 EPtot = -396284.9177 BOND = 1435.0783 ANGLE = 3774.3743 DIHED = 5419.6129 1-4 NB = 1777.9060 1-4 EEL = 24317.1774 VDWAALS = 52812.1915 EELEC = -485821.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9910E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 363253.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318013.2369 EKtot = 78380.5749 EPtot = -396393.8118 BOND = 1387.4758 ANGLE = 3765.6852 DIHED = 5418.2472 1-4 NB = 1780.9450 1-4 EEL = 24279.1293 VDWAALS = 52915.6041 EELEC = -485940.8983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7587E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 363254.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318011.8458 EKtot = 78128.0552 EPtot = -396139.9010 BOND = 1444.7686 ANGLE = 3732.9904 DIHED = 5379.3785 1-4 NB = 1776.5954 1-4 EEL = 24271.6700 VDWAALS = 52680.5411 EELEC = -485425.8450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 363255.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318014.5916 EKtot = 78245.2127 EPtot = -396259.8043 BOND = 1365.5812 ANGLE = 3672.0199 DIHED = 5333.8456 1-4 NB = 1805.5965 1-4 EEL = 24380.2245 VDWAALS = 51815.1722 EELEC = -484632.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 363256.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318013.3420 EKtot = 78042.5336 EPtot = -396055.8756 BOND = 1396.6142 ANGLE = 3768.0910 DIHED = 5394.5385 1-4 NB = 1801.3095 1-4 EEL = 24231.2553 VDWAALS = 52148.8505 EELEC = -484796.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 363257.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318014.2245 EKtot = 78020.5706 EPtot = -396034.7951 BOND = 1430.9533 ANGLE = 3735.9777 DIHED = 5437.3223 1-4 NB = 1806.8373 1-4 EEL = 24344.1897 VDWAALS = 52653.6115 EELEC = -485443.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 363258.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318012.4715 EKtot = 78321.4732 EPtot = -396333.9447 BOND = 1403.1593 ANGLE = 3667.5989 DIHED = 5401.9794 1-4 NB = 1832.3772 1-4 EEL = 24369.8927 VDWAALS = 52957.1662 EELEC = -485966.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 363259.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318013.6875 EKtot = 78412.2949 EPtot = -396425.9824 BOND = 1380.1877 ANGLE = 3759.3072 DIHED = 5372.0207 1-4 NB = 1783.1104 1-4 EEL = 24248.3163 VDWAALS = 52615.3346 EELEC = -485584.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4435E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 363260.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318012.5759 EKtot = 78077.8702 EPtot = -396090.4461 BOND = 1427.7268 ANGLE = 3691.0166 DIHED = 5373.8940 1-4 NB = 1811.8696 1-4 EEL = 24328.1617 VDWAALS = 52696.5443 EELEC = -485419.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 363261.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318012.4235 EKtot = 78294.2072 EPtot = -396306.6307 BOND = 1405.7596 ANGLE = 3745.2283 DIHED = 5390.3866 1-4 NB = 1804.1793 1-4 EEL = 24326.0839 VDWAALS = 52118.1421 EELEC = -485096.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 363262.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318013.6153 EKtot = 77934.9544 EPtot = -395948.5697 BOND = 1377.2191 ANGLE = 3692.7026 DIHED = 5410.7349 1-4 NB = 1837.3573 1-4 EEL = 24338.9180 VDWAALS = 52585.6723 EELEC = -485191.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 363263.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318012.9896 EKtot = 78120.7046 EPtot = -396133.6942 BOND = 1451.7946 ANGLE = 3697.3699 DIHED = 5424.5712 1-4 NB = 1777.3159 1-4 EEL = 24248.5906 VDWAALS = 52685.5528 EELEC = -485418.8892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 363264.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318013.6215 EKtot = 78223.6107 EPtot = -396237.2322 BOND = 1391.4678 ANGLE = 3737.4500 DIHED = 5380.2970 1-4 NB = 1786.5229 1-4 EEL = 24315.8313 VDWAALS = 52416.2442 EELEC = -485265.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 363265.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318013.1880 EKtot = 78291.4145 EPtot = -396304.6024 BOND = 1395.8257 ANGLE = 3749.4622 DIHED = 5367.3287 1-4 NB = 1768.7469 1-4 EEL = 24293.6344 VDWAALS = 52699.7646 EELEC = -485579.3648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 363266.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318013.6161 EKtot = 77851.1008 EPtot = -395864.7169 BOND = 1376.1301 ANGLE = 3647.5752 DIHED = 5439.2816 1-4 NB = 1833.5247 1-4 EEL = 24371.9410 VDWAALS = 52264.8929 EELEC = -484798.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9585E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 363267.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318013.9727 EKtot = 78313.4943 EPtot = -396327.4670 BOND = 1381.7382 ANGLE = 3699.8027 DIHED = 5370.7799 1-4 NB = 1805.6244 1-4 EEL = 24269.9079 VDWAALS = 52208.7090 EELEC = -485064.0292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 363268.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318014.1718 EKtot = 78183.7417 EPtot = -396197.9135 BOND = 1378.3459 ANGLE = 3730.3702 DIHED = 5417.1863 1-4 NB = 1771.9331 1-4 EEL = 24277.9143 VDWAALS = 52433.6132 EELEC = -485207.2765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 363269.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318013.3586 EKtot = 77934.9864 EPtot = -395948.3450 BOND = 1428.8989 ANGLE = 3772.5454 DIHED = 5391.1924 1-4 NB = 1779.8126 1-4 EEL = 24256.1632 VDWAALS = 52141.7803 EELEC = -484718.7378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 363270.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318014.6239 EKtot = 78160.4052 EPtot = -396175.0291 BOND = 1356.5927 ANGLE = 3713.4914 DIHED = 5445.5886 1-4 NB = 1796.7905 1-4 EEL = 24331.6665 VDWAALS = 52444.3223 EELEC = -485263.4811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 363271.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318012.6461 EKtot = 78006.0014 EPtot = -396018.6475 BOND = 1425.1727 ANGLE = 3707.7743 DIHED = 5414.2627 1-4 NB = 1793.8094 1-4 EEL = 24293.1124 VDWAALS = 52326.8302 EELEC = -484979.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 363272.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318015.3769 EKtot = 78019.7685 EPtot = -396035.1454 BOND = 1391.0530 ANGLE = 3660.6744 DIHED = 5342.5416 1-4 NB = 1796.6550 1-4 EEL = 24303.1356 VDWAALS = 52234.9457 EELEC = -484764.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 363273.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318012.4524 EKtot = 78092.7758 EPtot = -396105.2282 BOND = 1402.8456 ANGLE = 3730.1858 DIHED = 5417.5464 1-4 NB = 1795.9872 1-4 EEL = 24247.3686 VDWAALS = 53046.8180 EELEC = -485745.9798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6273E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 363274.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318013.8952 EKtot = 78159.2599 EPtot = -396173.1551 BOND = 1326.0981 ANGLE = 3766.1691 DIHED = 5398.8649 1-4 NB = 1806.4532 1-4 EEL = 24293.0106 VDWAALS = 52355.1744 EELEC = -485118.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 363275.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318011.7026 EKtot = 78064.8498 EPtot = -396076.5524 BOND = 1414.7913 ANGLE = 3732.3561 DIHED = 5423.8799 1-4 NB = 1782.2164 1-4 EEL = 24270.5598 VDWAALS = 52526.1835 EELEC = -485226.5394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5334E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 363276.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -318012.2790 EKtot = 78529.0061 EPtot = -396541.2851 BOND = 1355.2357 ANGLE = 3803.0064 DIHED = 5398.8587 1-4 NB = 1800.1353 1-4 EEL = 24312.9611 VDWAALS = 52607.4898 EELEC = -485818.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6668E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 363277.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318014.1753 EKtot = 77880.1690 EPtot = -395894.3442 BOND = 1372.4518 ANGLE = 3695.7928 DIHED = 5323.0831 1-4 NB = 1796.5346 1-4 EEL = 24290.3847 VDWAALS = 51965.2362 EELEC = -484337.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 363278.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318014.6825 EKtot = 78218.4543 EPtot = -396233.1367 BOND = 1407.1685 ANGLE = 3678.6855 DIHED = 5352.5452 1-4 NB = 1798.4880 1-4 EEL = 24304.6494 VDWAALS = 52118.1069 EELEC = -484892.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 363279.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318014.5763 EKtot = 78069.2146 EPtot = -396083.7910 BOND = 1419.9065 ANGLE = 3736.9590 DIHED = 5359.2549 1-4 NB = 1802.3511 1-4 EEL = 24304.4896 VDWAALS = 52439.1792 EELEC = -485145.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8973E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 363280.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318013.2186 EKtot = 77991.2654 EPtot = -396004.4841 BOND = 1364.1907 ANGLE = 3779.6919 DIHED = 5324.8781 1-4 NB = 1795.4700 1-4 EEL = 24364.8326 VDWAALS = 52210.4734 EELEC = -484844.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 363281.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318013.4287 EKtot = 78391.5107 EPtot = -396404.9394 BOND = 1362.7019 ANGLE = 3741.5869 DIHED = 5385.1288 1-4 NB = 1792.8640 1-4 EEL = 24264.8768 VDWAALS = 52534.8285 EELEC = -485486.9262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 363282.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318012.6966 EKtot = 78260.5623 EPtot = -396273.2589 BOND = 1424.6079 ANGLE = 3797.4402 DIHED = 5347.6593 1-4 NB = 1784.7107 1-4 EEL = 24206.5695 VDWAALS = 52658.8187 EELEC = -485493.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8507E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 363283.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318013.2917 EKtot = 78107.6917 EPtot = -396120.9834 BOND = 1392.3409 ANGLE = 3776.2789 DIHED = 5373.1059 1-4 NB = 1762.0607 1-4 EEL = 24305.2996 VDWAALS = 51953.2621 EELEC = -484683.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 363284.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318013.2478 EKtot = 78143.8695 EPtot = -396157.1174 BOND = 1406.6410 ANGLE = 3722.8509 DIHED = 5346.5539 1-4 NB = 1807.8224 1-4 EEL = 24293.9794 VDWAALS = 53136.3069 EELEC = -485871.2719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 363285.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318012.8140 EKtot = 78164.9867 EPtot = -396177.8008 BOND = 1389.5979 ANGLE = 3720.2385 DIHED = 5369.0842 1-4 NB = 1811.6407 1-4 EEL = 24292.5905 VDWAALS = 52285.5624 EELEC = -485046.5149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 363286.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318014.2273 EKtot = 78140.8940 EPtot = -396155.1213 BOND = 1400.8063 ANGLE = 3691.3727 DIHED = 5355.2590 1-4 NB = 1793.1747 1-4 EEL = 24261.1188 VDWAALS = 52309.2386 EELEC = -484966.0914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 363287.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318013.1225 EKtot = 77882.1494 EPtot = -395895.2719 BOND = 1445.9088 ANGLE = 3737.8602 DIHED = 5393.2242 1-4 NB = 1795.9081 1-4 EEL = 24286.9595 VDWAALS = 52760.0068 EELEC = -485315.1394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 363288.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318013.3329 EKtot = 78050.4605 EPtot = -396063.7934 BOND = 1462.8021 ANGLE = 3671.5686 DIHED = 5404.2517 1-4 NB = 1792.0614 1-4 EEL = 24301.8788 VDWAALS = 52772.8725 EELEC = -485469.2286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 363289.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318013.4126 EKtot = 78282.1132 EPtot = -396295.5258 BOND = 1405.9217 ANGLE = 3755.3232 DIHED = 5403.2105 1-4 NB = 1805.2857 1-4 EEL = 24330.6890 VDWAALS = 52382.4642 EELEC = -485378.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 363290.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318013.7375 EKtot = 78028.9703 EPtot = -396042.7078 BOND = 1417.8428 ANGLE = 3755.1091 DIHED = 5386.8846 1-4 NB = 1782.4976 1-4 EEL = 24268.0295 VDWAALS = 51635.6953 EELEC = -484288.7667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9100E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 363291.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318013.5515 EKtot = 77959.5535 EPtot = -395973.1050 BOND = 1409.6917 ANGLE = 3590.9711 DIHED = 5362.1929 1-4 NB = 1774.6121 1-4 EEL = 24297.7142 VDWAALS = 52764.3228 EELEC = -485172.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5726E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 363292.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318014.4853 EKtot = 78194.4349 EPtot = -396208.9202 BOND = 1382.0570 ANGLE = 3758.5772 DIHED = 5382.0457 1-4 NB = 1795.7633 1-4 EEL = 24261.8355 VDWAALS = 51996.6202 EELEC = -484785.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5896E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 363293.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318014.6654 EKtot = 78311.0565 EPtot = -396325.7219 BOND = 1394.9682 ANGLE = 3751.9588 DIHED = 5365.3164 1-4 NB = 1791.4619 1-4 EEL = 24274.7636 VDWAALS = 52854.6795 EELEC = -485758.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 363294.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318013.8851 EKtot = 78080.9467 EPtot = -396094.8318 BOND = 1384.2456 ANGLE = 3704.7296 DIHED = 5384.3887 1-4 NB = 1792.6728 1-4 EEL = 24324.2439 VDWAALS = 52648.7290 EELEC = -485333.8414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 363295.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318013.4522 EKtot = 77963.8347 EPtot = -395977.2869 BOND = 1384.8697 ANGLE = 3669.7802 DIHED = 5465.2702 1-4 NB = 1808.4099 1-4 EEL = 24258.1167 VDWAALS = 52647.8027 EELEC = -485211.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 363296.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318014.0863 EKtot = 78105.0023 EPtot = -396119.0886 BOND = 1335.0897 ANGLE = 3683.5292 DIHED = 5381.4510 1-4 NB = 1810.6029 1-4 EEL = 24305.9570 VDWAALS = 51996.3303 EELEC = -484632.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 363297.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318014.2358 EKtot = 78052.4527 EPtot = -396066.6885 BOND = 1406.9507 ANGLE = 3716.8548 DIHED = 5388.1577 1-4 NB = 1810.2324 1-4 EEL = 24303.7043 VDWAALS = 53015.6325 EELEC = -485708.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 363298.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318014.7390 EKtot = 78318.4339 EPtot = -396333.1729 BOND = 1444.6992 ANGLE = 3679.2119 DIHED = 5384.0504 1-4 NB = 1760.1654 1-4 EEL = 24210.0368 VDWAALS = 52574.5568 EELEC = -485385.8933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4143E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 363299.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318012.6535 EKtot = 78012.4589 EPtot = -396025.1124 BOND = 1408.4254 ANGLE = 3691.8798 DIHED = 5402.4460 1-4 NB = 1777.8826 1-4 EEL = 24199.3626 VDWAALS = 52321.0412 EELEC = -484826.1501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 363300.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318013.2960 EKtot = 78187.9958 EPtot = -396201.2918 BOND = 1437.6457 ANGLE = 3682.2878 DIHED = 5409.4618 1-4 NB = 1801.5398 1-4 EEL = 24272.7354 VDWAALS = 52523.4782 EELEC = -485328.4404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9933E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 363301.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318015.1402 EKtot = 78359.7999 EPtot = -396374.9401 BOND = 1411.2639 ANGLE = 3611.7374 DIHED = 5409.5629 1-4 NB = 1819.1621 1-4 EEL = 24352.4813 VDWAALS = 52504.3077 EELEC = -485483.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 363302.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318013.5807 EKtot = 78297.4974 EPtot = -396311.0780 BOND = 1381.0469 ANGLE = 3637.2351 DIHED = 5387.2054 1-4 NB = 1803.2459 1-4 EEL = 24343.1258 VDWAALS = 52558.9931 EELEC = -485421.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 363303.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318014.1147 EKtot = 78031.2694 EPtot = -396045.3841 BOND = 1382.9472 ANGLE = 3683.5806 DIHED = 5362.0999 1-4 NB = 1790.6153 1-4 EEL = 24351.5617 VDWAALS = 52542.6710 EELEC = -485158.8599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 363304.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318014.6986 EKtot = 78381.6888 EPtot = -396396.3874 BOND = 1399.0005 ANGLE = 3693.3339 DIHED = 5393.5630 1-4 NB = 1772.9500 1-4 EEL = 24297.5637 VDWAALS = 52514.9919 EELEC = -485467.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 363305.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318011.5163 EKtot = 78033.9211 EPtot = -396045.4374 BOND = 1451.1233 ANGLE = 3725.5074 DIHED = 5333.9542 1-4 NB = 1789.4614 1-4 EEL = 24304.2155 VDWAALS = 52030.4848 EELEC = -484680.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 363306.000 TEMP(K) = 300.94 PRESS = 0.0 Etot = -318011.5525 EKtot = 77941.1617 EPtot = -395952.7142 BOND = 1442.5428 ANGLE = 3734.4005 DIHED = 5385.5719 1-4 NB = 1760.3695 1-4 EEL = 24265.1177 VDWAALS = 52800.3413 EELEC = -485341.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 363307.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318013.9357 EKtot = 78307.1923 EPtot = -396321.1280 BOND = 1355.0850 ANGLE = 3680.1539 DIHED = 5328.8529 1-4 NB = 1809.4545 1-4 EEL = 24293.1755 VDWAALS = 52486.6087 EELEC = -485274.4585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 363308.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318014.2252 EKtot = 78133.6563 EPtot = -396147.8815 BOND = 1386.1246 ANGLE = 3580.8957 DIHED = 5388.2315 1-4 NB = 1814.8424 1-4 EEL = 24346.7619 VDWAALS = 52516.3297 EELEC = -485181.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9210E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 363309.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318011.0914 EKtot = 78055.3274 EPtot = -396066.4188 BOND = 1433.7903 ANGLE = 3673.6366 DIHED = 5338.3367 1-4 NB = 1811.1867 1-4 EEL = 24284.9862 VDWAALS = 52281.5748 EELEC = -484889.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5205E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 363310.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318013.3603 EKtot = 77984.2993 EPtot = -395997.6596 BOND = 1398.7051 ANGLE = 3683.5307 DIHED = 5350.3070 1-4 NB = 1796.2662 1-4 EEL = 24316.3052 VDWAALS = 52933.2837 EELEC = -485476.0575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 363311.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318013.7898 EKtot = 78106.5441 EPtot = -396120.3339 BOND = 1420.9538 ANGLE = 3656.6579 DIHED = 5364.2944 1-4 NB = 1774.5586 1-4 EEL = 24269.2780 VDWAALS = 52554.8263 EELEC = -485160.9030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4193E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 363312.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318013.8310 EKtot = 77934.7441 EPtot = -395948.5752 BOND = 1360.1285 ANGLE = 3662.4947 DIHED = 5402.2181 1-4 NB = 1814.9425 1-4 EEL = 24287.9313 VDWAALS = 52766.9089 EELEC = -485243.1990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 363313.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318013.7996 EKtot = 78281.2450 EPtot = -396295.0445 BOND = 1387.3995 ANGLE = 3673.3660 DIHED = 5365.6058 1-4 NB = 1759.6907 1-4 EEL = 24229.0836 VDWAALS = 52541.7030 EELEC = -485251.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 363314.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318012.4091 EKtot = 78185.2984 EPtot = -396197.7075 BOND = 1366.9821 ANGLE = 3752.2232 DIHED = 5347.2306 1-4 NB = 1769.2456 1-4 EEL = 24292.2150 VDWAALS = 52703.0204 EELEC = -485428.6244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 363315.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318014.0613 EKtot = 78008.5926 EPtot = -396022.6539 BOND = 1368.6325 ANGLE = 3707.9495 DIHED = 5336.8044 1-4 NB = 1823.5719 1-4 EEL = 24311.8843 VDWAALS = 51656.7652 EELEC = -484228.2617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6133E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 363316.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318014.5037 EKtot = 78077.2557 EPtot = -396091.7595 BOND = 1387.6614 ANGLE = 3705.7649 DIHED = 5328.1168 1-4 NB = 1772.1662 1-4 EEL = 24267.9057 VDWAALS = 52293.1784 EELEC = -484846.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 363317.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318015.3869 EKtot = 78141.8431 EPtot = -396157.2300 BOND = 1381.2489 ANGLE = 3747.2467 DIHED = 5339.6669 1-4 NB = 1814.4813 1-4 EEL = 24306.8198 VDWAALS = 52706.9838 EELEC = -485453.6775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 363318.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318014.0066 EKtot = 78119.1478 EPtot = -396133.1543 BOND = 1395.7038 ANGLE = 3765.6238 DIHED = 5353.7428 1-4 NB = 1773.4137 1-4 EEL = 24192.1024 VDWAALS = 52604.9825 EELEC = -485218.7232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 363319.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318014.0395 EKtot = 78180.6753 EPtot = -396194.7148 BOND = 1376.8614 ANGLE = 3738.3531 DIHED = 5363.7487 1-4 NB = 1823.1283 1-4 EEL = 24399.9684 VDWAALS = 52552.1110 EELEC = -485448.8856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 363320.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318014.6073 EKtot = 78245.3326 EPtot = -396259.9399 BOND = 1413.7305 ANGLE = 3768.7342 DIHED = 5406.4780 1-4 NB = 1778.8858 1-4 EEL = 24255.0872 VDWAALS = 52217.3306 EELEC = -485100.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 363321.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318012.8874 EKtot = 78129.0444 EPtot = -396141.9318 BOND = 1388.6242 ANGLE = 3786.0302 DIHED = 5403.1632 1-4 NB = 1808.7511 1-4 EEL = 24283.7575 VDWAALS = 52035.3272 EELEC = -484847.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 363322.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318015.7122 EKtot = 78321.0305 EPtot = -396336.7427 BOND = 1411.0345 ANGLE = 3679.8134 DIHED = 5363.6236 1-4 NB = 1773.8150 1-4 EEL = 24258.3059 VDWAALS = 52422.7883 EELEC = -485246.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 363323.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318015.4913 EKtot = 78244.4850 EPtot = -396259.9763 BOND = 1397.3478 ANGLE = 3664.9835 DIHED = 5388.2482 1-4 NB = 1821.9378 1-4 EEL = 24322.6858 VDWAALS = 52676.3897 EELEC = -485531.5692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 363324.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318013.1204 EKtot = 77918.1008 EPtot = -395931.2212 BOND = 1386.8067 ANGLE = 3763.5596 DIHED = 5356.4518 1-4 NB = 1805.1955 1-4 EEL = 24328.1144 VDWAALS = 52164.9426 EELEC = -484736.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 363325.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318014.0353 EKtot = 78046.7400 EPtot = -396060.7753 BOND = 1407.3791 ANGLE = 3754.1958 DIHED = 5392.7775 1-4 NB = 1811.4029 1-4 EEL = 24364.8365 VDWAALS = 52566.6068 EELEC = -485357.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 363326.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318013.7692 EKtot = 78342.9245 EPtot = -396356.6937 BOND = 1438.0901 ANGLE = 3684.7702 DIHED = 5391.5496 1-4 NB = 1798.7236 1-4 EEL = 24311.0302 VDWAALS = 52445.2072 EELEC = -485426.0647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 363327.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318013.7021 EKtot = 78102.3021 EPtot = -396116.0042 BOND = 1402.9676 ANGLE = 3729.0112 DIHED = 5362.4043 1-4 NB = 1796.3539 1-4 EEL = 24309.7483 VDWAALS = 52405.3059 EELEC = -485121.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9275E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 363328.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318011.6500 EKtot = 77983.9459 EPtot = -395995.5959 BOND = 1436.1582 ANGLE = 3744.0957 DIHED = 5376.1986 1-4 NB = 1794.1211 1-4 EEL = 24394.8724 VDWAALS = 52390.8222 EELEC = -485131.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7194E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 363329.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318012.8239 EKtot = 78494.3548 EPtot = -396507.1787 BOND = 1386.7049 ANGLE = 3662.1859 DIHED = 5377.9584 1-4 NB = 1772.4478 1-4 EEL = 24341.8535 VDWAALS = 52350.9333 EELEC = -485399.2625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 363330.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318014.0881 EKtot = 77965.9600 EPtot = -395980.0482 BOND = 1405.1509 ANGLE = 3629.7992 DIHED = 5425.4046 1-4 NB = 1792.7415 1-4 EEL = 24313.4793 VDWAALS = 52260.9832 EELEC = -484807.6069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 363331.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318012.9324 EKtot = 78143.1941 EPtot = -396156.1266 BOND = 1340.0349 ANGLE = 3744.2642 DIHED = 5366.5797 1-4 NB = 1792.6701 1-4 EEL = 24366.6825 VDWAALS = 52316.6096 EELEC = -485082.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 363332.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318013.7352 EKtot = 78199.9326 EPtot = -396213.6678 BOND = 1385.0700 ANGLE = 3753.6020 DIHED = 5373.9554 1-4 NB = 1799.6555 1-4 EEL = 24287.3681 VDWAALS = 52098.0589 EELEC = -484911.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 363333.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -318013.3451 EKtot = 78386.7337 EPtot = -396400.0789 BOND = 1410.2407 ANGLE = 3767.2219 DIHED = 5398.8375 1-4 NB = 1758.6126 1-4 EEL = 24218.7445 VDWAALS = 52799.6600 EELEC = -485753.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 363334.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318010.9832 EKtot = 78136.2491 EPtot = -396147.2323 BOND = 1370.8314 ANGLE = 3676.0525 DIHED = 5373.7001 1-4 NB = 1815.8578 1-4 EEL = 24413.7002 VDWAALS = 52276.8994 EELEC = -485074.2737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 363335.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318012.9689 EKtot = 78410.1373 EPtot = -396423.1062 BOND = 1371.8539 ANGLE = 3782.1283 DIHED = 5377.7962 1-4 NB = 1802.4330 1-4 EEL = 24296.0265 VDWAALS = 52334.3974 EELEC = -485387.7415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7760E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 363336.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318012.4090 EKtot = 77979.5239 EPtot = -395991.9329 BOND = 1383.5164 ANGLE = 3731.9260 DIHED = 5396.0473 1-4 NB = 1815.2081 1-4 EEL = 24345.8014 VDWAALS = 52590.3266 EELEC = -485254.7587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 363337.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318013.5423 EKtot = 78120.0949 EPtot = -396133.6373 BOND = 1403.9431 ANGLE = 3702.4756 DIHED = 5375.8547 1-4 NB = 1820.9920 1-4 EEL = 24434.4283 VDWAALS = 51984.9512 EELEC = -484856.2823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 363338.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318011.9782 EKtot = 77994.1794 EPtot = -396006.1577 BOND = 1438.6630 ANGLE = 3702.0416 DIHED = 5374.5238 1-4 NB = 1784.2334 1-4 EEL = 24365.5427 VDWAALS = 51988.4105 EELEC = -484659.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 363339.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318013.4424 EKtot = 77958.5131 EPtot = -395971.9555 BOND = 1357.0970 ANGLE = 3753.2140 DIHED = 5392.1314 1-4 NB = 1822.1906 1-4 EEL = 24346.5388 VDWAALS = 52102.3503 EELEC = -484745.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 363340.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318013.0774 EKtot = 78183.7864 EPtot = -396196.8638 BOND = 1449.1766 ANGLE = 3773.8544 DIHED = 5338.9638 1-4 NB = 1827.8323 1-4 EEL = 24287.3827 VDWAALS = 52644.7581 EELEC = -485518.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6805E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 363341.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318013.1279 EKtot = 78096.6139 EPtot = -396109.7418 BOND = 1444.5652 ANGLE = 3695.2451 DIHED = 5365.2899 1-4 NB = 1797.2006 1-4 EEL = 24318.2135 VDWAALS = 52761.8438 EELEC = -485492.0999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 363342.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318014.3674 EKtot = 78400.3232 EPtot = -396414.6905 BOND = 1398.2897 ANGLE = 3611.7582 DIHED = 5385.7587 1-4 NB = 1782.6195 1-4 EEL = 24340.1500 VDWAALS = 52158.5809 EELEC = -485091.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 363343.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318014.7322 EKtot = 78153.2351 EPtot = -396167.9673 BOND = 1359.0675 ANGLE = 3620.4524 DIHED = 5369.0017 1-4 NB = 1805.2607 1-4 EEL = 24315.4239 VDWAALS = 51849.5404 EELEC = -484486.7139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4437E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 363344.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318011.5853 EKtot = 78044.9521 EPtot = -396056.5374 BOND = 1386.2654 ANGLE = 3698.3581 DIHED = 5357.1975 1-4 NB = 1781.2306 1-4 EEL = 24311.4288 VDWAALS = 52312.3688 EELEC = -484903.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 363345.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318012.5468 EKtot = 78081.8241 EPtot = -396094.3709 BOND = 1362.5191 ANGLE = 3674.0656 DIHED = 5382.6781 1-4 NB = 1815.3979 1-4 EEL = 24329.1476 VDWAALS = 52444.4350 EELEC = -485102.6143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6551E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 363346.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318013.1024 EKtot = 78128.1407 EPtot = -396141.2431 BOND = 1352.8130 ANGLE = 3726.1644 DIHED = 5380.2913 1-4 NB = 1803.6801 1-4 EEL = 24298.0345 VDWAALS = 51992.8716 EELEC = -484695.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 363347.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318012.4750 EKtot = 77859.3811 EPtot = -395871.8561 BOND = 1413.9594 ANGLE = 3700.9675 DIHED = 5381.9830 1-4 NB = 1792.0852 1-4 EEL = 24294.0026 VDWAALS = 52214.2196 EELEC = -484669.0733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 363348.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318012.3579 EKtot = 78059.7182 EPtot = -396072.0762 BOND = 1397.3509 ANGLE = 3700.5754 DIHED = 5328.6060 1-4 NB = 1819.1468 1-4 EEL = 24300.7556 VDWAALS = 52048.1863 EELEC = -484666.6972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 363349.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318011.1072 EKtot = 77921.6863 EPtot = -395932.7935 BOND = 1370.9023 ANGLE = 3776.4585 DIHED = 5387.2235 1-4 NB = 1787.3036 1-4 EEL = 24264.2357 VDWAALS = 52243.3020 EELEC = -484762.2192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7951E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 363350.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318013.4137 EKtot = 77985.5421 EPtot = -395998.9558 BOND = 1403.4972 ANGLE = 3683.8092 DIHED = 5410.9911 1-4 NB = 1789.8557 1-4 EEL = 24335.1660 VDWAALS = 52119.7541 EELEC = -484742.0291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 363351.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318015.0317 EKtot = 78191.0502 EPtot = -396206.0820 BOND = 1392.3977 ANGLE = 3738.3023 DIHED = 5363.0188 1-4 NB = 1755.4958 1-4 EEL = 24246.6015 VDWAALS = 52608.8468 EELEC = -485310.7450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 363352.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318013.7020 EKtot = 78263.4003 EPtot = -396277.1023 BOND = 1429.7721 ANGLE = 3687.3832 DIHED = 5353.2575 1-4 NB = 1794.0913 1-4 EEL = 24289.2935 VDWAALS = 52620.4607 EELEC = -485451.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 363353.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318013.5481 EKtot = 78040.7230 EPtot = -396054.2711 BOND = 1426.7766 ANGLE = 3712.4858 DIHED = 5354.9612 1-4 NB = 1768.8588 1-4 EEL = 24326.0882 VDWAALS = 52878.4333 EELEC = -485521.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 363354.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318014.6385 EKtot = 78185.0187 EPtot = -396199.6572 BOND = 1397.8060 ANGLE = 3649.4127 DIHED = 5369.2978 1-4 NB = 1814.3156 1-4 EEL = 24299.3501 VDWAALS = 52076.8882 EELEC = -484806.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3327E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 363355.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318014.3934 EKtot = 78438.5807 EPtot = -396452.9740 BOND = 1381.9056 ANGLE = 3691.2474 DIHED = 5345.8545 1-4 NB = 1776.7952 1-4 EEL = 24292.6656 VDWAALS = 53095.2597 EELEC = -486036.7021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3179E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 363356.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318014.6049 EKtot = 78260.6638 EPtot = -396275.2686 BOND = 1380.0403 ANGLE = 3719.0477 DIHED = 5340.6974 1-4 NB = 1834.5240 1-4 EEL = 24295.5786 VDWAALS = 52419.6407 EELEC = -485264.7973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 363357.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318014.6755 EKtot = 77847.6132 EPtot = -395862.2887 BOND = 1350.2059 ANGLE = 3710.1167 DIHED = 5376.6163 1-4 NB = 1802.7544 1-4 EEL = 24325.4370 VDWAALS = 51882.1706 EELEC = -484309.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 363358.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318014.0159 EKtot = 78214.1209 EPtot = -396228.1368 BOND = 1400.9228 ANGLE = 3699.7479 DIHED = 5361.9658 1-4 NB = 1750.8315 1-4 EEL = 24198.3343 VDWAALS = 52403.1576 EELEC = -485043.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 363359.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318013.5108 EKtot = 78056.4273 EPtot = -396069.9381 BOND = 1401.3696 ANGLE = 3720.0671 DIHED = 5335.5847 1-4 NB = 1816.7992 1-4 EEL = 24302.0418 VDWAALS = 52089.3938 EELEC = -484735.1944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 363360.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318014.0166 EKtot = 78163.8648 EPtot = -396177.8814 BOND = 1432.0232 ANGLE = 3804.8040 DIHED = 5385.7537 1-4 NB = 1786.4896 1-4 EEL = 24261.5009 VDWAALS = 52547.2372 EELEC = -485395.6900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 363361.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318014.1412 EKtot = 77879.7661 EPtot = -395893.9073 BOND = 1408.0471 ANGLE = 3677.1151 DIHED = 5348.4302 1-4 NB = 1806.9428 1-4 EEL = 24329.9810 VDWAALS = 52373.1669 EELEC = -484837.5905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 363362.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318013.3421 EKtot = 78091.7517 EPtot = -396105.0938 BOND = 1427.2419 ANGLE = 3734.7101 DIHED = 5420.5498 1-4 NB = 1803.6539 1-4 EEL = 24271.8812 VDWAALS = 52828.2959 EELEC = -485591.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 363363.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318014.8980 EKtot = 78316.0762 EPtot = -396330.9742 BOND = 1472.7653 ANGLE = 3682.2190 DIHED = 5367.6314 1-4 NB = 1804.3289 1-4 EEL = 24276.9206 VDWAALS = 52445.8782 EELEC = -485380.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5297E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 363364.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318012.4372 EKtot = 78080.9211 EPtot = -396093.3583 BOND = 1422.5642 ANGLE = 3720.1319 DIHED = 5424.8229 1-4 NB = 1786.3682 1-4 EEL = 24240.5636 VDWAALS = 52825.3125 EELEC = -485513.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2472E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 363365.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318013.5879 EKtot = 78289.9194 EPtot = -396303.5073 BOND = 1398.1190 ANGLE = 3712.9305 DIHED = 5404.8187 1-4 NB = 1784.7377 1-4 EEL = 24283.0025 VDWAALS = 52662.0006 EELEC = -485549.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9879E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 363366.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318013.6991 EKtot = 78032.3035 EPtot = -396046.0026 BOND = 1412.3317 ANGLE = 3727.3478 DIHED = 5417.1168 1-4 NB = 1800.4020 1-4 EEL = 24270.6598 VDWAALS = 52687.1011 EELEC = -485360.9618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6214E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 363367.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318013.4632 EKtot = 78482.3284 EPtot = -396495.7915 BOND = 1405.1252 ANGLE = 3772.1630 DIHED = 5361.0812 1-4 NB = 1821.4189 1-4 EEL = 24308.2002 VDWAALS = 52147.1148 EELEC = -485310.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2831E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 363368.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318014.5216 EKtot = 78320.5530 EPtot = -396335.0747 BOND = 1386.0946 ANGLE = 3737.7406 DIHED = 5372.2531 1-4 NB = 1795.0610 1-4 EEL = 24285.5717 VDWAALS = 52748.4325 EELEC = -485660.2282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 363369.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318013.5079 EKtot = 78168.8489 EPtot = -396182.3568 BOND = 1416.1673 ANGLE = 3753.8407 DIHED = 5371.1082 1-4 NB = 1791.7503 1-4 EEL = 24314.9783 VDWAALS = 52312.0335 EELEC = -485142.2351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 363370.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318013.9785 EKtot = 78137.5777 EPtot = -396151.5562 BOND = 1523.6851 ANGLE = 3734.1515 DIHED = 5365.4868 1-4 NB = 1777.1399 1-4 EEL = 24239.3575 VDWAALS = 52405.6165 EELEC = -485196.9935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 363371.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318014.2886 EKtot = 78205.4406 EPtot = -396219.7292 BOND = 1379.7599 ANGLE = 3713.8063 DIHED = 5338.9042 1-4 NB = 1804.9970 1-4 EEL = 24382.4184 VDWAALS = 52334.3943 EELEC = -485174.0094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 363372.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318014.0622 EKtot = 78011.4787 EPtot = -396025.5409 BOND = 1431.0395 ANGLE = 3705.9550 DIHED = 5355.9395 1-4 NB = 1773.1051 1-4 EEL = 24335.6345 VDWAALS = 52355.1754 EELEC = -484982.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 363373.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318013.8752 EKtot = 78230.3333 EPtot = -396244.2085 BOND = 1455.6919 ANGLE = 3709.9925 DIHED = 5399.3930 1-4 NB = 1786.5829 1-4 EEL = 24272.4880 VDWAALS = 51445.1328 EELEC = -484313.4896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 363374.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318012.4165 EKtot = 78229.6830 EPtot = -396242.0995 BOND = 1474.0533 ANGLE = 3803.5363 DIHED = 5385.6580 1-4 NB = 1783.4379 1-4 EEL = 24333.1626 VDWAALS = 52728.8218 EELEC = -485750.7695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 363375.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318015.0082 EKtot = 78436.0963 EPtot = -396451.1046 BOND = 1391.9823 ANGLE = 3734.1323 DIHED = 5384.1241 1-4 NB = 1805.8085 1-4 EEL = 24325.5050 VDWAALS = 52250.0948 EELEC = -485342.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2330E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 363376.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318014.0335 EKtot = 78104.0802 EPtot = -396118.1137 BOND = 1335.1215 ANGLE = 3777.3178 DIHED = 5385.6439 1-4 NB = 1804.2215 1-4 EEL = 24324.9310 VDWAALS = 52946.8627 EELEC = -485692.2120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5401E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 363377.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318013.3875 EKtot = 78373.5989 EPtot = -396386.9864 BOND = 1436.0806 ANGLE = 3785.5248 DIHED = 5420.4320 1-4 NB = 1766.8199 1-4 EEL = 24272.1598 VDWAALS = 52206.7906 EELEC = -485274.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 363378.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318012.7880 EKtot = 78152.6384 EPtot = -396165.4264 BOND = 1465.7911 ANGLE = 3776.2724 DIHED = 5378.1111 1-4 NB = 1769.7901 1-4 EEL = 24255.0651 VDWAALS = 52265.1101 EELEC = -485075.5662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 363379.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318014.3296 EKtot = 77937.5945 EPtot = -395951.9242 BOND = 1356.8972 ANGLE = 3770.2753 DIHED = 5347.7905 1-4 NB = 1785.9650 1-4 EEL = 24236.8941 VDWAALS = 52404.8862 EELEC = -484854.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5565E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 363380.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318013.0323 EKtot = 77973.2627 EPtot = -395986.2950 BOND = 1398.0712 ANGLE = 3682.5427 DIHED = 5350.6677 1-4 NB = 1799.2575 1-4 EEL = 24271.9964 VDWAALS = 52182.7297 EELEC = -484671.5602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 363381.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318013.9586 EKtot = 78067.4766 EPtot = -396081.4352 BOND = 1411.1166 ANGLE = 3703.3916 DIHED = 5386.9783 1-4 NB = 1788.5358 1-4 EEL = 24242.8154 VDWAALS = 52237.6482 EELEC = -484851.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 363382.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318012.5829 EKtot = 78160.0668 EPtot = -396172.6497 BOND = 1441.7133 ANGLE = 3704.6751 DIHED = 5348.8283 1-4 NB = 1782.3978 1-4 EEL = 24305.2598 VDWAALS = 52918.8922 EELEC = -485674.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 363383.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318013.6258 EKtot = 78028.2177 EPtot = -396041.8435 BOND = 1359.2662 ANGLE = 3736.9332 DIHED = 5391.8071 1-4 NB = 1795.2851 1-4 EEL = 24285.9101 VDWAALS = 53125.9781 EELEC = -485737.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3940E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 363384.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318013.2675 EKtot = 78020.7513 EPtot = -396034.0188 BOND = 1439.8872 ANGLE = 3742.6455 DIHED = 5347.4701 1-4 NB = 1784.7687 1-4 EEL = 24299.3466 VDWAALS = 53001.9432 EELEC = -485650.0801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 363385.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318015.7949 EKtot = 78479.5441 EPtot = -396495.3390 BOND = 1382.9920 ANGLE = 3714.4955 DIHED = 5358.7850 1-4 NB = 1809.4454 1-4 EEL = 24345.1797 VDWAALS = 52412.2876 EELEC = -485518.5244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 363386.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -318013.9708 EKtot = 77811.0850 EPtot = -395825.0558 BOND = 1439.6227 ANGLE = 3697.9489 DIHED = 5389.9856 1-4 NB = 1795.8342 1-4 EEL = 24247.5639 VDWAALS = 52344.5121 EELEC = -484740.5231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2268E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 363387.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318013.2500 EKtot = 78220.2953 EPtot = -396233.5453 BOND = 1403.5680 ANGLE = 3765.9460 DIHED = 5336.2729 1-4 NB = 1797.0827 1-4 EEL = 24236.1842 VDWAALS = 52524.3872 EELEC = -485296.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 363388.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318013.8914 EKtot = 77859.5629 EPtot = -395873.4543 BOND = 1366.8346 ANGLE = 3721.0343 DIHED = 5395.2049 1-4 NB = 1780.2293 1-4 EEL = 24276.0856 VDWAALS = 52555.6137 EELEC = -484968.4566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8429E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 363389.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318013.6308 EKtot = 78419.8987 EPtot = -396433.5295 BOND = 1393.2423 ANGLE = 3694.6893 DIHED = 5346.8352 1-4 NB = 1786.9138 1-4 EEL = 24226.4425 VDWAALS = 52597.8726 EELEC = -485479.5251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2135E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 363390.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318012.6336 EKtot = 77999.5980 EPtot = -396012.2316 BOND = 1387.9222 ANGLE = 3755.3638 DIHED = 5333.6984 1-4 NB = 1807.6713 1-4 EEL = 24381.1237 VDWAALS = 52816.5336 EELEC = -485494.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 363391.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318013.2652 EKtot = 78018.7262 EPtot = -396031.9914 BOND = 1399.0947 ANGLE = 3759.0893 DIHED = 5401.0480 1-4 NB = 1784.4963 1-4 EEL = 24234.5158 VDWAALS = 52638.5421 EELEC = -485248.7776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 363392.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318012.6830 EKtot = 78294.9103 EPtot = -396307.5934 BOND = 1431.1696 ANGLE = 3712.9959 DIHED = 5404.8462 1-4 NB = 1760.0025 1-4 EEL = 24307.2041 VDWAALS = 52572.4834 EELEC = -485496.2950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7749E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 363393.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318013.2782 EKtot = 78091.8789 EPtot = -396105.1571 BOND = 1428.8730 ANGLE = 3688.5669 DIHED = 5372.2485 1-4 NB = 1785.0867 1-4 EEL = 24306.7047 VDWAALS = 51937.7720 EELEC = -484624.4089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9221E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 363394.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318014.4104 EKtot = 78238.6215 EPtot = -396253.0320 BOND = 1345.0449 ANGLE = 3652.0706 DIHED = 5355.2002 1-4 NB = 1819.6668 1-4 EEL = 24264.2170 VDWAALS = 52149.4112 EELEC = -484838.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 363395.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318012.8533 EKtot = 77954.4419 EPtot = -395967.2951 BOND = 1391.9791 ANGLE = 3722.7227 DIHED = 5368.2370 1-4 NB = 1784.4196 1-4 EEL = 24295.3850 VDWAALS = 52423.9034 EELEC = -484953.9420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 363396.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318012.7863 EKtot = 78299.1481 EPtot = -396311.9345 BOND = 1416.6140 ANGLE = 3705.6242 DIHED = 5365.0797 1-4 NB = 1765.0129 1-4 EEL = 24267.4361 VDWAALS = 52214.4097 EELEC = -485046.1112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 363397.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318013.5879 EKtot = 78239.0774 EPtot = -396252.6653 BOND = 1384.6258 ANGLE = 3687.1939 DIHED = 5388.8862 1-4 NB = 1803.6050 1-4 EEL = 24312.6997 VDWAALS = 52181.6411 EELEC = -485011.3169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 363398.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318014.5166 EKtot = 78442.6120 EPtot = -396457.1287 BOND = 1365.8150 ANGLE = 3664.7097 DIHED = 5379.4795 1-4 NB = 1776.3605 1-4 EEL = 24297.4561 VDWAALS = 52726.5012 EELEC = -485667.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 363399.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -318014.8771 EKtot = 78459.2278 EPtot = -396474.1049 BOND = 1334.5560 ANGLE = 3739.9131 DIHED = 5397.3808 1-4 NB = 1792.0455 1-4 EEL = 24293.4353 VDWAALS = 52866.1243 EELEC = -485897.5599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9182E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 363400.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318013.3644 EKtot = 78151.1912 EPtot = -396164.5557 BOND = 1356.1029 ANGLE = 3712.0864 DIHED = 5417.2132 1-4 NB = 1793.8368 1-4 EEL = 24244.3861 VDWAALS = 52572.4619 EELEC = -485260.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3346E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 363401.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318011.9120 EKtot = 78047.6733 EPtot = -396059.5853 BOND = 1387.1008 ANGLE = 3749.5668 DIHED = 5407.1609 1-4 NB = 1771.1320 1-4 EEL = 24255.7401 VDWAALS = 52333.4382 EELEC = -484963.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 363402.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318012.5326 EKtot = 78227.9083 EPtot = -396240.4408 BOND = 1427.8923 ANGLE = 3699.8277 DIHED = 5385.8879 1-4 NB = 1769.1034 1-4 EEL = 24279.4252 VDWAALS = 52558.6994 EELEC = -485361.2768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 363403.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318014.0990 EKtot = 78258.6961 EPtot = -396272.7950 BOND = 1390.6312 ANGLE = 3677.6363 DIHED = 5368.5532 1-4 NB = 1778.0875 1-4 EEL = 24367.0047 VDWAALS = 52365.8429 EELEC = -485220.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 363404.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318014.5299 EKtot = 78215.2795 EPtot = -396229.8094 BOND = 1400.5118 ANGLE = 3662.3898 DIHED = 5364.1169 1-4 NB = 1767.4042 1-4 EEL = 24251.9908 VDWAALS = 51893.1432 EELEC = -484569.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2284E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 363405.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318014.2020 EKtot = 78233.4490 EPtot = -396247.6510 BOND = 1358.8783 ANGLE = 3721.4357 DIHED = 5399.4778 1-4 NB = 1769.1404 1-4 EEL = 24254.1106 VDWAALS = 52460.5275 EELEC = -485211.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 363406.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318012.2542 EKtot = 78065.9651 EPtot = -396078.2193 BOND = 1353.2776 ANGLE = 3703.8563 DIHED = 5422.2677 1-4 NB = 1811.7083 1-4 EEL = 24334.2990 VDWAALS = 52206.4914 EELEC = -484910.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 363407.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318014.9823 EKtot = 78194.0945 EPtot = -396209.0768 BOND = 1442.4844 ANGLE = 3706.4903 DIHED = 5404.1583 1-4 NB = 1765.1115 1-4 EEL = 24191.6571 VDWAALS = 51986.1172 EELEC = -484705.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 363408.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318015.0765 EKtot = 78478.3087 EPtot = -396493.3852 BOND = 1430.3464 ANGLE = 3641.8922 DIHED = 5364.7533 1-4 NB = 1754.4003 1-4 EEL = 24248.5510 VDWAALS = 53181.9210 EELEC = -486115.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 363409.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318013.7208 EKtot = 78306.8708 EPtot = -396320.5917 BOND = 1400.3063 ANGLE = 3652.7503 DIHED = 5424.8500 1-4 NB = 1808.6726 1-4 EEL = 24307.9461 VDWAALS = 52148.2519 EELEC = -485063.3688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 363410.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318011.6298 EKtot = 78060.0009 EPtot = -396071.6307 BOND = 1409.3834 ANGLE = 3753.7363 DIHED = 5371.0251 1-4 NB = 1808.0170 1-4 EEL = 24282.8929 VDWAALS = 52343.4663 EELEC = -485040.1517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 363411.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318013.2757 EKtot = 78016.8521 EPtot = -396030.1278 BOND = 1418.9645 ANGLE = 3690.6241 DIHED = 5370.0064 1-4 NB = 1772.2914 1-4 EEL = 24246.9460 VDWAALS = 52843.3957 EELEC = -485372.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6083E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 363412.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318013.7678 EKtot = 78264.6511 EPtot = -396278.4189 BOND = 1386.6718 ANGLE = 3677.3389 DIHED = 5393.7898 1-4 NB = 1800.2168 1-4 EEL = 24313.1872 VDWAALS = 52199.5720 EELEC = -485049.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 363413.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318012.4992 EKtot = 78137.8648 EPtot = -396150.3639 BOND = 1407.9208 ANGLE = 3696.3599 DIHED = 5397.2593 1-4 NB = 1813.4607 1-4 EEL = 24339.1570 VDWAALS = 52182.7221 EELEC = -484987.2437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 363414.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318012.3388 EKtot = 77787.5765 EPtot = -395799.9153 BOND = 1376.3426 ANGLE = 3672.2420 DIHED = 5392.3719 1-4 NB = 1776.1287 1-4 EEL = 24297.9926 VDWAALS = 52076.8351 EELEC = -484391.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 363415.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318012.3952 EKtot = 78123.9563 EPtot = -396136.3514 BOND = 1357.1068 ANGLE = 3728.5784 DIHED = 5369.0679 1-4 NB = 1796.5789 1-4 EEL = 24359.2797 VDWAALS = 52062.9017 EELEC = -484809.8648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 363416.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318012.8316 EKtot = 78264.4646 EPtot = -396277.2962 BOND = 1355.3247 ANGLE = 3706.1924 DIHED = 5370.8327 1-4 NB = 1793.3639 1-4 EEL = 24301.4811 VDWAALS = 52245.5181 EELEC = -485050.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2128E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 363417.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -318014.5567 EKtot = 78390.5166 EPtot = -396405.0733 BOND = 1434.8833 ANGLE = 3604.1601 DIHED = 5425.6084 1-4 NB = 1764.6470 1-4 EEL = 24227.0377 VDWAALS = 53031.9501 EELEC = -485893.3599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 363418.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318014.5569 EKtot = 78151.3706 EPtot = -396165.9275 BOND = 1404.8941 ANGLE = 3667.7378 DIHED = 5419.8040 1-4 NB = 1770.9145 1-4 EEL = 24213.1167 VDWAALS = 52358.1269 EELEC = -485000.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6205E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 363419.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318013.6833 EKtot = 78218.6589 EPtot = -396232.3422 BOND = 1372.4123 ANGLE = 3687.9513 DIHED = 5375.9122 1-4 NB = 1793.9947 1-4 EEL = 24323.4443 VDWAALS = 52044.5609 EELEC = -484830.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 363420.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318012.5259 EKtot = 78050.4522 EPtot = -396062.9782 BOND = 1370.8188 ANGLE = 3679.7451 DIHED = 5438.3477 1-4 NB = 1774.2178 1-4 EEL = 24285.7114 VDWAALS = 52263.7788 EELEC = -484875.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9695E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 363421.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318014.2203 EKtot = 78028.2324 EPtot = -396042.4527 BOND = 1426.7350 ANGLE = 3683.4841 DIHED = 5388.0198 1-4 NB = 1818.7601 1-4 EEL = 24274.3823 VDWAALS = 52153.5139 EELEC = -484787.3478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5161E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 363422.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318014.1738 EKtot = 78131.7626 EPtot = -396145.9363 BOND = 1396.1932 ANGLE = 3735.7923 DIHED = 5415.3554 1-4 NB = 1766.9322 1-4 EEL = 24281.0690 VDWAALS = 52241.7594 EELEC = -484983.0378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 363423.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318014.3464 EKtot = 78010.8277 EPtot = -396025.1742 BOND = 1414.6296 ANGLE = 3781.7003 DIHED = 5389.5517 1-4 NB = 1769.4334 1-4 EEL = 24212.6520 VDWAALS = 52114.6918 EELEC = -484707.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 363424.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318014.6771 EKtot = 78114.3313 EPtot = -396129.0084 BOND = 1418.0386 ANGLE = 3738.4169 DIHED = 5379.3640 1-4 NB = 1781.4923 1-4 EEL = 24301.6775 VDWAALS = 52406.4247 EELEC = -485154.4225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 363425.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318013.3187 EKtot = 78112.1137 EPtot = -396125.4324 BOND = 1403.9678 ANGLE = 3677.2903 DIHED = 5356.7146 1-4 NB = 1798.5842 1-4 EEL = 24334.7533 VDWAALS = 52320.6491 EELEC = -485017.3918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 363426.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318015.1021 EKtot = 78439.2040 EPtot = -396454.3061 BOND = 1382.7763 ANGLE = 3644.0359 DIHED = 5397.3285 1-4 NB = 1820.9981 1-4 EEL = 24315.1826 VDWAALS = 52186.1843 EELEC = -485200.8118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 363427.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318015.9685 EKtot = 78280.9012 EPtot = -396296.8697 BOND = 1364.9357 ANGLE = 3719.1943 DIHED = 5350.5594 1-4 NB = 1822.3338 1-4 EEL = 24338.8035 VDWAALS = 52300.9713 EELEC = -485193.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9584E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 363428.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318012.2571 EKtot = 78279.8269 EPtot = -396292.0841 BOND = 1435.1923 ANGLE = 3770.8039 DIHED = 5356.5914 1-4 NB = 1781.1219 1-4 EEL = 24292.4833 VDWAALS = 52309.4870 EELEC = -485237.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9860E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 363429.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318014.1010 EKtot = 78282.6515 EPtot = -396296.7525 BOND = 1429.9484 ANGLE = 3696.1348 DIHED = 5305.9630 1-4 NB = 1770.2043 1-4 EEL = 24248.2941 VDWAALS = 52439.2335 EELEC = -485186.5307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 363430.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318013.1591 EKtot = 78107.7063 EPtot = -396120.8654 BOND = 1385.2884 ANGLE = 3716.3721 DIHED = 5397.4074 1-4 NB = 1804.1787 1-4 EEL = 24227.9187 VDWAALS = 52190.6716 EELEC = -484842.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 363431.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318013.6712 EKtot = 77926.9710 EPtot = -395940.6422 BOND = 1394.6923 ANGLE = 3694.6232 DIHED = 5403.7957 1-4 NB = 1817.3457 1-4 EEL = 24281.4205 VDWAALS = 52388.2237 EELEC = -484920.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1152E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 363432.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318013.2089 EKtot = 78097.8357 EPtot = -396111.0446 BOND = 1386.8599 ANGLE = 3715.5218 DIHED = 5385.7397 1-4 NB = 1791.8617 1-4 EEL = 24317.3190 VDWAALS = 51972.2663 EELEC = -484680.6130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 363433.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318014.0264 EKtot = 78401.0216 EPtot = -396415.0479 BOND = 1399.5234 ANGLE = 3700.7107 DIHED = 5340.5429 1-4 NB = 1768.2281 1-4 EEL = 24272.8228 VDWAALS = 52555.3420 EELEC = -485452.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 363434.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318012.0142 EKtot = 77983.4100 EPtot = -395995.4242 BOND = 1490.4061 ANGLE = 3662.9030 DIHED = 5373.7088 1-4 NB = 1764.3698 1-4 EEL = 24241.7257 VDWAALS = 52743.2813 EELEC = -485271.8189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 363435.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318012.6992 EKtot = 78073.3438 EPtot = -396086.0430 BOND = 1426.8728 ANGLE = 3733.9907 DIHED = 5351.3652 1-4 NB = 1770.6765 1-4 EEL = 24286.2284 VDWAALS = 52685.9745 EELEC = -485341.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 363436.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318013.7513 EKtot = 78016.3252 EPtot = -396030.0765 BOND = 1394.2822 ANGLE = 3747.2989 DIHED = 5364.8610 1-4 NB = 1809.1299 1-4 EEL = 24353.5012 VDWAALS = 52412.0943 EELEC = -485111.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 363437.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318013.1264 EKtot = 77928.7171 EPtot = -395941.8435 BOND = 1423.5937 ANGLE = 3708.1672 DIHED = 5367.0564 1-4 NB = 1789.5277 1-4 EEL = 24337.5886 VDWAALS = 52698.1924 EELEC = -485265.9694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 363438.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318013.9745 EKtot = 78313.6763 EPtot = -396327.6507 BOND = 1420.1831 ANGLE = 3708.9200 DIHED = 5371.3606 1-4 NB = 1801.8473 1-4 EEL = 24345.1707 VDWAALS = 52223.0968 EELEC = -485198.2292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 363439.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318013.0449 EKtot = 77958.6623 EPtot = -395971.7072 BOND = 1391.3415 ANGLE = 3748.1184 DIHED = 5378.3048 1-4 NB = 1805.0761 1-4 EEL = 24358.3566 VDWAALS = 52399.7998 EELEC = -485052.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 363440.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318013.1201 EKtot = 77904.7086 EPtot = -395917.8287 BOND = 1410.8922 ANGLE = 3735.0579 DIHED = 5402.9171 1-4 NB = 1772.8262 1-4 EEL = 24357.4573 VDWAALS = 52022.2494 EELEC = -484619.2289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1260E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 363441.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318013.9692 EKtot = 78252.4673 EPtot = -396266.4365 BOND = 1401.6175 ANGLE = 3694.7413 DIHED = 5405.2612 1-4 NB = 1789.6865 1-4 EEL = 24299.3498 VDWAALS = 52629.3296 EELEC = -485486.4223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 363442.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318012.6181 EKtot = 78100.6221 EPtot = -396113.2403 BOND = 1378.7612 ANGLE = 3758.6073 DIHED = 5376.7256 1-4 NB = 1774.9646 1-4 EEL = 24311.3871 VDWAALS = 51899.1304 EELEC = -484612.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6180E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 363443.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318013.4208 EKtot = 77973.2647 EPtot = -395986.6854 BOND = 1420.6424 ANGLE = 3651.1873 DIHED = 5372.7273 1-4 NB = 1799.6391 1-4 EEL = 24275.2805 VDWAALS = 52649.0584 EELEC = -485155.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 363444.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318013.1685 EKtot = 78270.2069 EPtot = -396283.3754 BOND = 1404.6910 ANGLE = 3714.9508 DIHED = 5375.9456 1-4 NB = 1782.4833 1-4 EEL = 24315.4878 VDWAALS = 52467.8396 EELEC = -485344.7735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3796E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 363445.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318012.1441 EKtot = 78336.2747 EPtot = -396348.4188 BOND = 1395.5893 ANGLE = 3712.0412 DIHED = 5377.7287 1-4 NB = 1775.9504 1-4 EEL = 24291.3805 VDWAALS = 52494.7983 EELEC = -485395.9071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8078E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 363446.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318012.9523 EKtot = 78278.2012 EPtot = -396291.1535 BOND = 1319.0156 ANGLE = 3778.1117 DIHED = 5367.8428 1-4 NB = 1806.8311 1-4 EEL = 24300.2930 VDWAALS = 52351.4087 EELEC = -485214.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 363447.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318011.9694 EKtot = 78121.8049 EPtot = -396133.7743 BOND = 1375.5228 ANGLE = 3668.0537 DIHED = 5377.5073 1-4 NB = 1767.1617 1-4 EEL = 24253.4015 VDWAALS = 52636.5533 EELEC = -485211.9746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 363448.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318010.4252 EKtot = 78051.7510 EPtot = -396062.1761 BOND = 1379.6323 ANGLE = 3726.9300 DIHED = 5396.2148 1-4 NB = 1774.3540 1-4 EEL = 24292.8255 VDWAALS = 52813.6982 EELEC = -485445.8311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 363449.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318012.9859 EKtot = 78169.1987 EPtot = -396182.1847 BOND = 1408.9539 ANGLE = 3721.8890 DIHED = 5381.2615 1-4 NB = 1800.5002 1-4 EEL = 24245.4250 VDWAALS = 52619.1331 EELEC = -485359.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2542E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 363450.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318012.3741 EKtot = 78152.2862 EPtot = -396164.6603 BOND = 1394.9055 ANGLE = 3762.0921 DIHED = 5437.8447 1-4 NB = 1788.3220 1-4 EEL = 24312.3624 VDWAALS = 52973.9997 EELEC = -485834.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 363451.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318013.8140 EKtot = 77862.6075 EPtot = -395876.4216 BOND = 1367.3624 ANGLE = 3701.0371 DIHED = 5397.4222 1-4 NB = 1810.4936 1-4 EEL = 24267.4337 VDWAALS = 52291.8265 EELEC = -484711.9971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 363452.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318012.2918 EKtot = 78285.9753 EPtot = -396298.2671 BOND = 1402.7613 ANGLE = 3641.0637 DIHED = 5352.9793 1-4 NB = 1790.1126 1-4 EEL = 24292.6359 VDWAALS = 52370.7296 EELEC = -485148.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 363453.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318012.5075 EKtot = 78194.0698 EPtot = -396206.5773 BOND = 1404.2765 ANGLE = 3698.3302 DIHED = 5394.8220 1-4 NB = 1788.4565 1-4 EEL = 24346.2760 VDWAALS = 52205.5940 EELEC = -485044.3324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 363454.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318012.4398 EKtot = 78295.9023 EPtot = -396308.3421 BOND = 1404.8031 ANGLE = 3626.6854 DIHED = 5314.3870 1-4 NB = 1805.1634 1-4 EEL = 24287.7140 VDWAALS = 52978.2288 EELEC = -485725.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 363455.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318013.5364 EKtot = 78036.6569 EPtot = -396050.1932 BOND = 1444.1998 ANGLE = 3667.2281 DIHED = 5346.4403 1-4 NB = 1778.9161 1-4 EEL = 24320.6815 VDWAALS = 52769.5686 EELEC = -485377.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1620E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 363456.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318012.0421 EKtot = 78192.6108 EPtot = -396204.6529 BOND = 1332.5780 ANGLE = 3722.7459 DIHED = 5388.8906 1-4 NB = 1800.7681 1-4 EEL = 24317.8981 VDWAALS = 53110.0615 EELEC = -485877.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9856E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 363457.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318012.5292 EKtot = 78030.4474 EPtot = -396042.9766 BOND = 1441.9748 ANGLE = 3651.2235 DIHED = 5358.6241 1-4 NB = 1804.7191 1-4 EEL = 24288.5298 VDWAALS = 52057.7257 EELEC = -484645.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 363458.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318013.3506 EKtot = 78077.7358 EPtot = -396091.0864 BOND = 1434.0378 ANGLE = 3679.9814 DIHED = 5351.1003 1-4 NB = 1796.3458 1-4 EEL = 24257.8599 VDWAALS = 52081.4273 EELEC = -484691.8388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6392E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 363459.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318013.2507 EKtot = 78178.1006 EPtot = -396191.3513 BOND = 1358.2404 ANGLE = 3658.3029 DIHED = 5371.8704 1-4 NB = 1831.9181 1-4 EEL = 24280.1201 VDWAALS = 52450.0888 EELEC = -485141.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 363460.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318014.4182 EKtot = 78384.5917 EPtot = -396399.0099 BOND = 1339.5683 ANGLE = 3658.3033 DIHED = 5409.8640 1-4 NB = 1788.8831 1-4 EEL = 24292.7864 VDWAALS = 52281.5061 EELEC = -485169.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 363461.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318013.1550 EKtot = 78225.6583 EPtot = -396238.8133 BOND = 1368.7323 ANGLE = 3690.9532 DIHED = 5360.9132 1-4 NB = 1765.1028 1-4 EEL = 24276.0816 VDWAALS = 52646.1433 EELEC = -485346.7397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6449E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 363462.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318011.9310 EKtot = 78438.6378 EPtot = -396450.5687 BOND = 1330.2879 ANGLE = 3642.2920 DIHED = 5339.7579 1-4 NB = 1803.8601 1-4 EEL = 24310.7987 VDWAALS = 52574.9940 EELEC = -485452.5593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8085E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 363463.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318012.1328 EKtot = 77733.4904 EPtot = -395745.6232 BOND = 1379.6628 ANGLE = 3681.3124 DIHED = 5385.5782 1-4 NB = 1810.2394 1-4 EEL = 24258.3546 VDWAALS = 51757.3305 EELEC = -484018.1011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 363464.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318012.3678 EKtot = 77994.0570 EPtot = -396006.4248 BOND = 1391.2799 ANGLE = 3625.6372 DIHED = 5319.7429 1-4 NB = 1783.1358 1-4 EEL = 24311.0018 VDWAALS = 52447.7815 EELEC = -484885.0041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 363465.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318013.5972 EKtot = 78437.5106 EPtot = -396451.1078 BOND = 1365.5451 ANGLE = 3671.5307 DIHED = 5355.3544 1-4 NB = 1796.8565 1-4 EEL = 24268.3629 VDWAALS = 52322.6583 EELEC = -485231.4157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 363466.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318012.3139 EKtot = 78143.4803 EPtot = -396155.7941 BOND = 1381.5664 ANGLE = 3659.4780 DIHED = 5350.3588 1-4 NB = 1813.4976 1-4 EEL = 24250.7377 VDWAALS = 52669.0281 EELEC = -485280.4608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 363467.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318011.5339 EKtot = 78134.0797 EPtot = -396145.6136 BOND = 1371.2288 ANGLE = 3696.3244 DIHED = 5382.3311 1-4 NB = 1815.0768 1-4 EEL = 24354.7717 VDWAALS = 52548.3502 EELEC = -485313.6967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 363468.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318012.7605 EKtot = 77982.7108 EPtot = -395995.4713 BOND = 1407.1144 ANGLE = 3703.9243 DIHED = 5355.5789 1-4 NB = 1771.8663 1-4 EEL = 24213.7781 VDWAALS = 51724.0907 EELEC = -484171.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8326E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 363469.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318014.6216 EKtot = 78276.8359 EPtot = -396291.4574 BOND = 1357.8119 ANGLE = 3722.5690 DIHED = 5385.9843 1-4 NB = 1789.8196 1-4 EEL = 24263.8926 VDWAALS = 52688.5406 EELEC = -485500.0755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 363470.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318013.1819 EKtot = 78167.3268 EPtot = -396180.5087 BOND = 1410.7766 ANGLE = 3731.1187 DIHED = 5318.2930 1-4 NB = 1759.8026 1-4 EEL = 24203.8001 VDWAALS = 52791.3067 EELEC = -485395.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 363471.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318013.4781 EKtot = 78076.6383 EPtot = -396090.1164 BOND = 1413.6176 ANGLE = 3661.6334 DIHED = 5359.5750 1-4 NB = 1799.6523 1-4 EEL = 24284.0027 VDWAALS = 52185.8027 EELEC = -484794.4000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 363472.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318012.5429 EKtot = 78111.6290 EPtot = -396124.1719 BOND = 1397.6584 ANGLE = 3735.3503 DIHED = 5305.6644 1-4 NB = 1803.6261 1-4 EEL = 24265.0218 VDWAALS = 52302.4187 EELEC = -484933.9115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 363473.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318012.3452 EKtot = 77839.0583 EPtot = -395851.4035 BOND = 1427.0040 ANGLE = 3707.8508 DIHED = 5381.2686 1-4 NB = 1797.1482 1-4 EEL = 24262.2897 VDWAALS = 52337.5013 EELEC = -484764.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 363474.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318013.5372 EKtot = 78251.1573 EPtot = -396264.6945 BOND = 1387.3340 ANGLE = 3643.1271 DIHED = 5382.5562 1-4 NB = 1801.2294 1-4 EEL = 24318.3476 VDWAALS = 52337.5065 EELEC = -485134.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 363475.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318013.2877 EKtot = 78105.4159 EPtot = -396118.7036 BOND = 1387.8042 ANGLE = 3753.3800 DIHED = 5371.4027 1-4 NB = 1784.2861 1-4 EEL = 24248.3234 VDWAALS = 52396.5136 EELEC = -485060.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 363476.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318012.8972 EKtot = 77980.2833 EPtot = -395993.1805 BOND = 1363.7791 ANGLE = 3708.1056 DIHED = 5340.2556 1-4 NB = 1828.6223 1-4 EEL = 24311.7824 VDWAALS = 52376.5570 EELEC = -484922.2824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 363477.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318013.0036 EKtot = 78178.1579 EPtot = -396191.1615 BOND = 1369.6508 ANGLE = 3713.2941 DIHED = 5365.1352 1-4 NB = 1818.0691 1-4 EEL = 24246.5806 VDWAALS = 52749.0642 EELEC = -485452.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6219E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 363478.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318012.6286 EKtot = 78060.4947 EPtot = -396073.1233 BOND = 1446.3501 ANGLE = 3654.3106 DIHED = 5374.6821 1-4 NB = 1780.6380 1-4 EEL = 24229.7536 VDWAALS = 52561.5536 EELEC = -485120.4113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 363479.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318012.4958 EKtot = 77850.6580 EPtot = -395863.1538 BOND = 1385.1817 ANGLE = 3707.1829 DIHED = 5393.2269 1-4 NB = 1778.0060 1-4 EEL = 24222.6749 VDWAALS = 51860.8265 EELEC = -484210.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 363480.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -318012.1033 EKtot = 78297.7012 EPtot = -396309.8045 BOND = 1351.2830 ANGLE = 3751.8917 DIHED = 5384.5625 1-4 NB = 1773.1726 1-4 EEL = 24240.5149 VDWAALS = 52527.2819 EELEC = -485338.5111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 363481.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318013.4354 EKtot = 78275.6326 EPtot = -396289.0680 BOND = 1436.0867 ANGLE = 3718.8775 DIHED = 5368.2048 1-4 NB = 1781.2288 1-4 EEL = 24180.1199 VDWAALS = 52531.1235 EELEC = -485304.7092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 363482.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318013.2010 EKtot = 78238.3040 EPtot = -396251.5050 BOND = 1399.3403 ANGLE = 3647.8648 DIHED = 5360.7923 1-4 NB = 1809.3502 1-4 EEL = 24327.2553 VDWAALS = 52814.5104 EELEC = -485610.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 363483.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318012.6545 EKtot = 78045.3373 EPtot = -396057.9917 BOND = 1372.4011 ANGLE = 3660.2470 DIHED = 5370.1722 1-4 NB = 1792.4808 1-4 EEL = 24243.5915 VDWAALS = 52271.5328 EELEC = -484768.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 363484.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318012.4686 EKtot = 78200.5094 EPtot = -396212.9780 BOND = 1398.6558 ANGLE = 3713.4961 DIHED = 5385.4522 1-4 NB = 1776.4569 1-4 EEL = 24259.5403 VDWAALS = 52208.2225 EELEC = -484954.8019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 363485.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318014.4342 EKtot = 77955.3899 EPtot = -395969.8241 BOND = 1318.1221 ANGLE = 3789.6054 DIHED = 5352.8782 1-4 NB = 1769.0634 1-4 EEL = 24236.4747 VDWAALS = 52105.8052 EELEC = -484541.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9675E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 363486.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318012.6709 EKtot = 78216.9574 EPtot = -396229.6283 BOND = 1422.6483 ANGLE = 3667.5478 DIHED = 5345.3861 1-4 NB = 1771.0665 1-4 EEL = 24276.5261 VDWAALS = 52336.3574 EELEC = -485049.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 363487.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318012.4416 EKtot = 77994.5738 EPtot = -396007.0154 BOND = 1384.4860 ANGLE = 3710.5698 DIHED = 5412.4651 1-4 NB = 1794.5117 1-4 EEL = 24233.4097 VDWAALS = 52591.7990 EELEC = -485134.2567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 363488.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318011.5536 EKtot = 78036.4331 EPtot = -396047.9867 BOND = 1417.9641 ANGLE = 3723.1134 DIHED = 5363.6141 1-4 NB = 1807.9347 1-4 EEL = 24294.7225 VDWAALS = 52290.1132 EELEC = -484945.4486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 363489.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318013.3320 EKtot = 78332.4694 EPtot = -396345.8013 BOND = 1374.1407 ANGLE = 3764.4268 DIHED = 5411.0279 1-4 NB = 1784.3025 1-4 EEL = 24301.3918 VDWAALS = 52925.0953 EELEC = -485906.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9315E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 363490.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318012.0040 EKtot = 78174.7033 EPtot = -396186.7073 BOND = 1455.3755 ANGLE = 3652.4916 DIHED = 5349.1814 1-4 NB = 1789.8022 1-4 EEL = 24320.0800 VDWAALS = 52769.9041 EELEC = -485523.5420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 363491.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318010.7109 EKtot = 77944.3384 EPtot = -395955.0493 BOND = 1400.6757 ANGLE = 3748.8000 DIHED = 5397.7563 1-4 NB = 1812.8404 1-4 EEL = 24341.2061 VDWAALS = 52270.5581 EELEC = -484926.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 363492.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318012.9719 EKtot = 78143.5776 EPtot = -396156.5495 BOND = 1399.5801 ANGLE = 3742.6966 DIHED = 5403.3193 1-4 NB = 1761.1131 1-4 EEL = 24294.6915 VDWAALS = 52897.4511 EELEC = -485655.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 363493.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318012.2300 EKtot = 78021.7251 EPtot = -396033.9551 BOND = 1363.7808 ANGLE = 3696.1808 DIHED = 5340.7553 1-4 NB = 1833.2914 1-4 EEL = 24356.1922 VDWAALS = 52653.3680 EELEC = -485277.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 363494.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318011.7061 EKtot = 78029.0687 EPtot = -396040.7748 BOND = 1357.7466 ANGLE = 3737.1965 DIHED = 5381.6862 1-4 NB = 1771.8814 1-4 EEL = 24279.8343 VDWAALS = 52613.5847 EELEC = -485182.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 363495.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318012.5834 EKtot = 78202.6633 EPtot = -396215.2466 BOND = 1401.0362 ANGLE = 3687.9412 DIHED = 5354.7650 1-4 NB = 1788.7084 1-4 EEL = 24256.7940 VDWAALS = 52164.5165 EELEC = -484869.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3229E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 363496.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318014.8216 EKtot = 78128.6306 EPtot = -396143.4522 BOND = 1408.3227 ANGLE = 3649.6708 DIHED = 5387.2155 1-4 NB = 1784.3238 1-4 EEL = 24327.7936 VDWAALS = 52327.6722 EELEC = -485028.4507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 363497.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318013.6985 EKtot = 78234.1336 EPtot = -396247.8321 BOND = 1433.8324 ANGLE = 3737.6583 DIHED = 5380.8994 1-4 NB = 1794.0268 1-4 EEL = 24301.3770 VDWAALS = 52876.8454 EELEC = -485772.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6157E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 363498.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318011.7001 EKtot = 78188.5984 EPtot = -396200.2985 BOND = 1451.6116 ANGLE = 3766.1598 DIHED = 5371.4542 1-4 NB = 1803.9610 1-4 EEL = 24275.2148 VDWAALS = 52430.0725 EELEC = -485298.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 363499.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318012.9324 EKtot = 77987.5612 EPtot = -396000.4936 BOND = 1429.2156 ANGLE = 3740.7255 DIHED = 5408.9766 1-4 NB = 1749.4238 1-4 EEL = 24243.3749 VDWAALS = 52565.6609 EELEC = -485137.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 363500.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318013.5837 EKtot = 78045.7884 EPtot = -396059.3721 BOND = 1406.4646 ANGLE = 3683.2708 DIHED = 5346.4231 1-4 NB = 1794.1931 1-4 EEL = 24288.2973 VDWAALS = 52211.5921 EELEC = -484789.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9755E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 363501.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318013.7920 EKtot = 77986.6440 EPtot = -396000.4360 BOND = 1428.7893 ANGLE = 3684.6143 DIHED = 5356.9089 1-4 NB = 1789.3186 1-4 EEL = 24270.8827 VDWAALS = 52509.7173 EELEC = -485040.6672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 363502.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318013.0104 EKtot = 77900.5045 EPtot = -395913.5148 BOND = 1441.5146 ANGLE = 3663.7985 DIHED = 5418.7243 1-4 NB = 1793.4611 1-4 EEL = 24301.3195 VDWAALS = 52303.7315 EELEC = -484836.0643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9477E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 363503.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318011.0432 EKtot = 78018.3493 EPtot = -396029.3925 BOND = 1462.4543 ANGLE = 3734.4065 DIHED = 5404.6691 1-4 NB = 1756.0055 1-4 EEL = 24174.0898 VDWAALS = 53245.5258 EELEC = -485806.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 363504.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318012.4088 EKtot = 78399.6944 EPtot = -396412.1032 BOND = 1383.3774 ANGLE = 3703.9705 DIHED = 5378.0572 1-4 NB = 1799.4489 1-4 EEL = 24325.8108 VDWAALS = 52228.6102 EELEC = -485231.3782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3174E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 363505.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318013.6061 EKtot = 78133.1989 EPtot = -396146.8051 BOND = 1426.8205 ANGLE = 3745.4997 DIHED = 5396.7342 1-4 NB = 1803.3044 1-4 EEL = 24311.0851 VDWAALS = 52600.8934 EELEC = -485431.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 363506.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318013.0910 EKtot = 78417.4905 EPtot = -396430.5815 BOND = 1432.0404 ANGLE = 3735.5554 DIHED = 5348.8933 1-4 NB = 1775.6827 1-4 EEL = 24313.7686 VDWAALS = 52012.2470 EELEC = -485048.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5744E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 363507.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318011.4097 EKtot = 78023.6696 EPtot = -396035.0794 BOND = 1399.8271 ANGLE = 3825.4432 DIHED = 5405.9390 1-4 NB = 1775.3971 1-4 EEL = 24181.6063 VDWAALS = 52398.9272 EELEC = -485022.2194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 363508.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318012.1437 EKtot = 78118.0940 EPtot = -396130.2376 BOND = 1473.8019 ANGLE = 3738.9950 DIHED = 5340.3093 1-4 NB = 1806.6156 1-4 EEL = 24259.4514 VDWAALS = 52190.8067 EELEC = -484940.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 363509.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318013.0463 EKtot = 78354.9008 EPtot = -396367.9471 BOND = 1434.4402 ANGLE = 3749.2944 DIHED = 5415.8476 1-4 NB = 1804.7716 1-4 EEL = 24309.8681 VDWAALS = 52663.1468 EELEC = -485745.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 363510.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318013.5669 EKtot = 77850.8540 EPtot = -395864.4209 BOND = 1402.5412 ANGLE = 3823.0437 DIHED = 5373.0486 1-4 NB = 1778.8603 1-4 EEL = 24231.6876 VDWAALS = 52142.9470 EELEC = -484616.5493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7846E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 363511.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -318015.0821 EKtot = 78479.8641 EPtot = -396494.9461 BOND = 1415.8428 ANGLE = 3663.2459 DIHED = 5400.7113 1-4 NB = 1796.8773 1-4 EEL = 24344.3758 VDWAALS = 52647.3738 EELEC = -485763.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 363512.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318013.3576 EKtot = 78176.2141 EPtot = -396189.5717 BOND = 1356.2576 ANGLE = 3732.1647 DIHED = 5380.1707 1-4 NB = 1826.7448 1-4 EEL = 24309.1291 VDWAALS = 52421.2526 EELEC = -485215.2911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2170E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 363513.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318014.4196 EKtot = 78230.5606 EPtot = -396244.9802 BOND = 1368.7095 ANGLE = 3665.8671 DIHED = 5417.0124 1-4 NB = 1776.6555 1-4 EEL = 24378.3417 VDWAALS = 52530.0965 EELEC = -485381.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 363514.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318012.7940 EKtot = 77949.5291 EPtot = -395962.3231 BOND = 1372.8734 ANGLE = 3735.3723 DIHED = 5351.0489 1-4 NB = 1809.0432 1-4 EEL = 24280.2211 VDWAALS = 52367.8385 EELEC = -484878.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7057E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 363515.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318012.1390 EKtot = 78016.7832 EPtot = -396028.9222 BOND = 1426.3487 ANGLE = 3757.4462 DIHED = 5324.3898 1-4 NB = 1773.1349 1-4 EEL = 24192.9817 VDWAALS = 52483.3599 EELEC = -484986.5835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 363516.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318013.4099 EKtot = 78187.9230 EPtot = -396201.3329 BOND = 1432.5848 ANGLE = 3756.8856 DIHED = 5372.9656 1-4 NB = 1788.2639 1-4 EEL = 24217.2521 VDWAALS = 52287.5134 EELEC = -485056.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 363517.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318014.4254 EKtot = 78362.8847 EPtot = -396377.3101 BOND = 1409.7554 ANGLE = 3725.2367 DIHED = 5412.4262 1-4 NB = 1776.8589 1-4 EEL = 24295.7963 VDWAALS = 52592.7276 EELEC = -485590.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7510E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 363518.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318014.4469 EKtot = 78173.2717 EPtot = -396187.7186 BOND = 1347.4278 ANGLE = 3749.4594 DIHED = 5436.1654 1-4 NB = 1796.3664 1-4 EEL = 24241.1685 VDWAALS = 52155.5683 EELEC = -484913.8743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 363519.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318014.6015 EKtot = 78303.4064 EPtot = -396318.0079 BOND = 1405.0236 ANGLE = 3783.5973 DIHED = 5350.4839 1-4 NB = 1776.6337 1-4 EEL = 24233.8789 VDWAALS = 52425.0862 EELEC = -485292.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 363520.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318012.9140 EKtot = 77714.0988 EPtot = -395727.0128 BOND = 1341.7546 ANGLE = 3796.1718 DIHED = 5365.4305 1-4 NB = 1781.5581 1-4 EEL = 24331.7360 VDWAALS = 51867.2797 EELEC = -484210.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 363521.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318013.5504 EKtot = 78256.8792 EPtot = -396270.4296 BOND = 1456.2408 ANGLE = 3669.7054 DIHED = 5350.3569 1-4 NB = 1758.1340 1-4 EEL = 24272.9341 VDWAALS = 52931.0369 EELEC = -485708.8378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6373E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 363522.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318012.1128 EKtot = 77947.7713 EPtot = -395959.8841 BOND = 1356.7393 ANGLE = 3688.0471 DIHED = 5384.4384 1-4 NB = 1786.7550 1-4 EEL = 24282.5230 VDWAALS = 51913.7873 EELEC = -484372.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6148E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 363523.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318012.2289 EKtot = 78280.0504 EPtot = -396292.2793 BOND = 1366.0841 ANGLE = 3757.7724 DIHED = 5395.0361 1-4 NB = 1783.7301 1-4 EEL = 24224.2672 VDWAALS = 52176.3197 EELEC = -484995.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 363524.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318012.7764 EKtot = 78105.9207 EPtot = -396118.6970 BOND = 1371.1513 ANGLE = 3711.7825 DIHED = 5372.7225 1-4 NB = 1791.4861 1-4 EEL = 24272.6103 VDWAALS = 52479.7197 EELEC = -485118.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 363525.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318012.5010 EKtot = 78035.0424 EPtot = -396047.5434 BOND = 1377.4528 ANGLE = 3625.1552 DIHED = 5386.3741 1-4 NB = 1819.7710 1-4 EEL = 24324.2568 VDWAALS = 52511.7700 EELEC = -485092.3234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 363526.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318012.6212 EKtot = 77726.7676 EPtot = -395739.3887 BOND = 1437.6168 ANGLE = 3713.5344 DIHED = 5368.6220 1-4 NB = 1769.4860 1-4 EEL = 24247.8306 VDWAALS = 52215.6683 EELEC = -484492.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3789E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 363527.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318010.9196 EKtot = 78192.1419 EPtot = -396203.0615 BOND = 1431.6074 ANGLE = 3708.8918 DIHED = 5396.3447 1-4 NB = 1770.6832 1-4 EEL = 24264.7812 VDWAALS = 52689.0207 EELEC = -485464.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 363528.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318012.9393 EKtot = 77958.0227 EPtot = -395970.9620 BOND = 1382.8669 ANGLE = 3735.3525 DIHED = 5351.0108 1-4 NB = 1803.1144 1-4 EEL = 24291.7638 VDWAALS = 52291.8208 EELEC = -484826.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 363529.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318012.9465 EKtot = 78122.7051 EPtot = -396135.6515 BOND = 1379.2297 ANGLE = 3815.1204 DIHED = 5374.6675 1-4 NB = 1792.3103 1-4 EEL = 24223.2669 VDWAALS = 52098.3883 EELEC = -484818.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 363530.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318012.5643 EKtot = 77950.6993 EPtot = -395963.2636 BOND = 1380.5176 ANGLE = 3733.2175 DIHED = 5370.6162 1-4 NB = 1798.4903 1-4 EEL = 24316.6269 VDWAALS = 52691.9670 EELEC = -485254.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 363531.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318012.1517 EKtot = 78225.1111 EPtot = -396237.2627 BOND = 1385.6758 ANGLE = 3677.7484 DIHED = 5345.6814 1-4 NB = 1774.8975 1-4 EEL = 24391.4132 VDWAALS = 52476.6263 EELEC = -485289.3053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9764E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 363532.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318012.4102 EKtot = 78228.2311 EPtot = -396240.6414 BOND = 1385.5971 ANGLE = 3746.4303 DIHED = 5388.4650 1-4 NB = 1785.2087 1-4 EEL = 24232.0028 VDWAALS = 52643.5128 EELEC = -485421.8581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 363533.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318012.5261 EKtot = 78291.1631 EPtot = -396303.6892 BOND = 1452.0173 ANGLE = 3706.8977 DIHED = 5352.0382 1-4 NB = 1774.1010 1-4 EEL = 24271.9730 VDWAALS = 52541.8881 EELEC = -485402.6044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 363534.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318012.5848 EKtot = 78345.7803 EPtot = -396358.3651 BOND = 1402.1387 ANGLE = 3700.9220 DIHED = 5353.4390 1-4 NB = 1784.4856 1-4 EEL = 24353.7287 VDWAALS = 52747.0609 EELEC = -485700.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 363535.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318012.4587 EKtot = 78068.4393 EPtot = -396080.8980 BOND = 1393.7409 ANGLE = 3694.0113 DIHED = 5393.4180 1-4 NB = 1774.6600 1-4 EEL = 24256.4623 VDWAALS = 52520.0067 EELEC = -485113.1971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9026E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 363536.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318013.6743 EKtot = 78172.9144 EPtot = -396186.5887 BOND = 1370.9997 ANGLE = 3697.4449 DIHED = 5369.3041 1-4 NB = 1797.0933 1-4 EEL = 24313.6681 VDWAALS = 52102.6371 EELEC = -484837.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 363537.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318012.8492 EKtot = 77944.4745 EPtot = -395957.3237 BOND = 1409.8061 ANGLE = 3682.8038 DIHED = 5363.5306 1-4 NB = 1801.7544 1-4 EEL = 24310.8055 VDWAALS = 52597.9766 EELEC = -485124.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 363538.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318011.6324 EKtot = 78085.1520 EPtot = -396096.7843 BOND = 1421.7589 ANGLE = 3707.4127 DIHED = 5412.0686 1-4 NB = 1777.8552 1-4 EEL = 24299.6136 VDWAALS = 52492.3578 EELEC = -485207.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 363539.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318012.7249 EKtot = 78276.1954 EPtot = -396288.9203 BOND = 1409.3941 ANGLE = 3781.4692 DIHED = 5374.2398 1-4 NB = 1777.2976 1-4 EEL = 24266.4045 VDWAALS = 51844.2455 EELEC = -484741.9709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 363540.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318012.5380 EKtot = 78157.9314 EPtot = -396170.4694 BOND = 1367.0663 ANGLE = 3736.4202 DIHED = 5384.1352 1-4 NB = 1784.8568 1-4 EEL = 24242.1436 VDWAALS = 52344.8226 EELEC = -485029.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 363541.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318011.9079 EKtot = 77998.3737 EPtot = -396010.2815 BOND = 1454.6410 ANGLE = 3710.9170 DIHED = 5413.9660 1-4 NB = 1793.1514 1-4 EEL = 24311.0065 VDWAALS = 52105.9531 EELEC = -484799.9165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 363542.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318011.7116 EKtot = 78071.4997 EPtot = -396083.2114 BOND = 1375.2796 ANGLE = 3712.8357 DIHED = 5415.2310 1-4 NB = 1801.0010 1-4 EEL = 24310.5960 VDWAALS = 52539.1489 EELEC = -485237.3036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 363543.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318013.4223 EKtot = 78194.8906 EPtot = -396208.3129 BOND = 1366.9734 ANGLE = 3716.9142 DIHED = 5402.0202 1-4 NB = 1767.5809 1-4 EEL = 24298.2236 VDWAALS = 51993.1234 EELEC = -484753.1485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 363544.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318011.6526 EKtot = 78100.0689 EPtot = -396111.7214 BOND = 1401.4115 ANGLE = 3802.7125 DIHED = 5362.8698 1-4 NB = 1761.3960 1-4 EEL = 24246.2405 VDWAALS = 52581.8174 EELEC = -485268.1690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 363545.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318013.5387 EKtot = 78073.4498 EPtot = -396086.9885 BOND = 1345.4635 ANGLE = 3785.5352 DIHED = 5405.3778 1-4 NB = 1801.2875 1-4 EEL = 24286.9811 VDWAALS = 52893.4581 EELEC = -485605.0916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 363546.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318011.0000 EKtot = 78155.3767 EPtot = -396166.3767 BOND = 1360.2135 ANGLE = 3770.8463 DIHED = 5360.9109 1-4 NB = 1774.1387 1-4 EEL = 24287.9119 VDWAALS = 51840.2261 EELEC = -484560.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 363547.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318013.5015 EKtot = 78057.8548 EPtot = -396071.3563 BOND = 1344.7318 ANGLE = 3799.7839 DIHED = 5414.8974 1-4 NB = 1779.0030 1-4 EEL = 24262.1930 VDWAALS = 52605.0830 EELEC = -485277.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 363548.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318012.4698 EKtot = 78124.1216 EPtot = -396136.5913 BOND = 1426.6911 ANGLE = 3758.3664 DIHED = 5335.9204 1-4 NB = 1751.8224 1-4 EEL = 24313.6585 VDWAALS = 52135.1801 EELEC = -484858.2301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 363549.000 TEMP(K) = 300.14 PRESS = 0.0 Etot = -318011.9592 EKtot = 77735.2039 EPtot = -395747.1631 BOND = 1335.5756 ANGLE = 3752.7230 DIHED = 5366.4244 1-4 NB = 1798.0188 1-4 EEL = 24272.2089 VDWAALS = 52535.3063 EELEC = -484807.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 363550.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318012.0925 EKtot = 77897.0259 EPtot = -395909.1184 BOND = 1459.6058 ANGLE = 3675.8137 DIHED = 5407.5183 1-4 NB = 1802.1095 1-4 EEL = 24294.0471 VDWAALS = 51925.6083 EELEC = -484473.8211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 363551.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318011.1443 EKtot = 78039.1149 EPtot = -396050.2592 BOND = 1348.5912 ANGLE = 3739.4854 DIHED = 5379.1975 1-4 NB = 1792.0341 1-4 EEL = 24292.4728 VDWAALS = 52563.9604 EELEC = -485166.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 363552.000 TEMP(K) = 300.42 PRESS = 0.0 Etot = -318011.1327 EKtot = 77806.5115 EPtot = -395817.6443 BOND = 1409.7199 ANGLE = 3756.7500 DIHED = 5385.3820 1-4 NB = 1785.8505 1-4 EEL = 24225.8938 VDWAALS = 51641.9148 EELEC = -484023.1552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 363553.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318013.3820 EKtot = 78393.2982 EPtot = -396406.6802 BOND = 1405.6583 ANGLE = 3728.3983 DIHED = 5376.4288 1-4 NB = 1782.3427 1-4 EEL = 24309.2233 VDWAALS = 52122.3967 EELEC = -485131.1283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 363554.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318013.3064 EKtot = 78230.6576 EPtot = -396243.9639 BOND = 1430.3693 ANGLE = 3660.3824 DIHED = 5364.2569 1-4 NB = 1798.3659 1-4 EEL = 24280.1290 VDWAALS = 52814.8470 EELEC = -485592.3143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 363555.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318013.7288 EKtot = 78208.8600 EPtot = -396222.5888 BOND = 1357.0017 ANGLE = 3726.2811 DIHED = 5374.9118 1-4 NB = 1777.2626 1-4 EEL = 24252.8457 VDWAALS = 52783.4164 EELEC = -485494.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 363556.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318011.2293 EKtot = 78131.9354 EPtot = -396143.1647 BOND = 1429.6491 ANGLE = 3689.4524 DIHED = 5382.8201 1-4 NB = 1796.8540 1-4 EEL = 24275.8651 VDWAALS = 52116.5883 EELEC = -484834.3937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 363557.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318010.0300 EKtot = 78029.0130 EPtot = -396039.0430 BOND = 1377.0738 ANGLE = 3773.4181 DIHED = 5370.3565 1-4 NB = 1810.6184 1-4 EEL = 24338.3968 VDWAALS = 52971.3109 EELEC = -485680.2175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 363558.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318012.7048 EKtot = 78351.5299 EPtot = -396364.2347 BOND = 1425.2511 ANGLE = 3807.9451 DIHED = 5405.7979 1-4 NB = 1783.7781 1-4 EEL = 24308.5678 VDWAALS = 52439.4991 EELEC = -485535.0738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 363559.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318011.8495 EKtot = 78036.8704 EPtot = -396048.7199 BOND = 1394.9872 ANGLE = 3793.5592 DIHED = 5375.4458 1-4 NB = 1769.3751 1-4 EEL = 24300.6364 VDWAALS = 52271.0233 EELEC = -484953.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 363560.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318013.7984 EKtot = 78101.2001 EPtot = -396114.9985 BOND = 1386.7580 ANGLE = 3703.9772 DIHED = 5441.3165 1-4 NB = 1757.6250 1-4 EEL = 24259.8910 VDWAALS = 52554.6301 EELEC = -485219.1963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 363561.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318011.6454 EKtot = 78109.2513 EPtot = -396120.8967 BOND = 1443.2072 ANGLE = 3716.4716 DIHED = 5372.5067 1-4 NB = 1771.0152 1-4 EEL = 24300.3101 VDWAALS = 52108.8587 EELEC = -484833.2663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 363562.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318011.1071 EKtot = 78048.0675 EPtot = -396059.1747 BOND = 1426.3612 ANGLE = 3682.9019 DIHED = 5358.0440 1-4 NB = 1752.2505 1-4 EEL = 24271.4651 VDWAALS = 52065.4838 EELEC = -484615.6812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 363563.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318013.5948 EKtot = 78236.2893 EPtot = -396249.8841 BOND = 1382.3116 ANGLE = 3654.1140 DIHED = 5331.9334 1-4 NB = 1814.1645 1-4 EEL = 24302.3446 VDWAALS = 52414.4995 EELEC = -485149.2516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 363564.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318012.7153 EKtot = 78266.1700 EPtot = -396278.8853 BOND = 1426.1239 ANGLE = 3676.3598 DIHED = 5390.8900 1-4 NB = 1789.8642 1-4 EEL = 24295.3816 VDWAALS = 52596.3013 EELEC = -485453.8060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 363565.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318013.5892 EKtot = 78276.2262 EPtot = -396289.8153 BOND = 1462.1222 ANGLE = 3701.6654 DIHED = 5376.9304 1-4 NB = 1798.9424 1-4 EEL = 24268.4407 VDWAALS = 52827.7103 EELEC = -485725.6268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1191E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 363566.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318013.8613 EKtot = 78321.1612 EPtot = -396335.0225 BOND = 1408.4191 ANGLE = 3761.5941 DIHED = 5376.8507 1-4 NB = 1763.0721 1-4 EEL = 24319.1373 VDWAALS = 52391.6683 EELEC = -485355.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 363567.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318012.7977 EKtot = 78283.8236 EPtot = -396296.6213 BOND = 1416.0690 ANGLE = 3654.0822 DIHED = 5395.2693 1-4 NB = 1788.6350 1-4 EEL = 24266.0901 VDWAALS = 51964.8731 EELEC = -484781.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 363568.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318013.2445 EKtot = 78286.2261 EPtot = -396299.4706 BOND = 1423.4882 ANGLE = 3698.1263 DIHED = 5361.9563 1-4 NB = 1784.8468 1-4 EEL = 24276.1838 VDWAALS = 52412.5311 EELEC = -485256.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 363569.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318014.6371 EKtot = 78380.2114 EPtot = -396394.8485 BOND = 1395.1285 ANGLE = 3604.4067 DIHED = 5356.8792 1-4 NB = 1796.7022 1-4 EEL = 24308.2955 VDWAALS = 53152.3673 EELEC = -486008.6279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7002E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 363570.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318013.3465 EKtot = 78216.1168 EPtot = -396229.4633 BOND = 1412.0771 ANGLE = 3727.6972 DIHED = 5383.7811 1-4 NB = 1808.6340 1-4 EEL = 24293.4654 VDWAALS = 52436.7667 EELEC = -485291.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9836E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 363571.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318013.7028 EKtot = 77998.7172 EPtot = -396012.4201 BOND = 1403.9408 ANGLE = 3753.6446 DIHED = 5362.2419 1-4 NB = 1771.0161 1-4 EEL = 24158.4513 VDWAALS = 51661.4484 EELEC = -484123.1632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3967E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 363572.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318012.0783 EKtot = 78184.9871 EPtot = -396197.0654 BOND = 1428.7993 ANGLE = 3668.7579 DIHED = 5392.1370 1-4 NB = 1781.6192 1-4 EEL = 24306.2332 VDWAALS = 52473.3668 EELEC = -485247.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 363573.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318012.7606 EKtot = 78055.3918 EPtot = -396068.1523 BOND = 1470.7279 ANGLE = 3632.9399 DIHED = 5404.4544 1-4 NB = 1796.6442 1-4 EEL = 24297.5584 VDWAALS = 52304.3288 EELEC = -484974.8059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 363574.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318012.2661 EKtot = 77951.8764 EPtot = -395964.1425 BOND = 1397.1907 ANGLE = 3709.1834 DIHED = 5390.1350 1-4 NB = 1789.6995 1-4 EEL = 24296.5490 VDWAALS = 52114.1484 EELEC = -484661.0485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5684E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 363575.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318012.3046 EKtot = 78034.5911 EPtot = -396046.8957 BOND = 1429.8226 ANGLE = 3693.5109 DIHED = 5419.6147 1-4 NB = 1798.6754 1-4 EEL = 24283.8228 VDWAALS = 52704.1320 EELEC = -485376.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 363576.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318012.7635 EKtot = 78237.0918 EPtot = -396249.8554 BOND = 1393.7136 ANGLE = 3690.4719 DIHED = 5355.9582 1-4 NB = 1792.4492 1-4 EEL = 24291.5971 VDWAALS = 52736.8620 EELEC = -485510.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 363577.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318014.9475 EKtot = 78445.6833 EPtot = -396460.6309 BOND = 1428.4077 ANGLE = 3675.4534 DIHED = 5381.8260 1-4 NB = 1808.9579 1-4 EEL = 24367.5111 VDWAALS = 53081.4671 EELEC = -486204.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 363578.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318012.7065 EKtot = 78420.9183 EPtot = -396433.6248 BOND = 1401.3427 ANGLE = 3743.8628 DIHED = 5403.9696 1-4 NB = 1757.0973 1-4 EEL = 24318.1293 VDWAALS = 52339.5314 EELEC = -485397.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 363579.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318012.1104 EKtot = 78040.7319 EPtot = -396052.8423 BOND = 1380.8938 ANGLE = 3817.9842 DIHED = 5427.8868 1-4 NB = 1786.9194 1-4 EEL = 24327.9507 VDWAALS = 52472.5847 EELEC = -485267.0620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 363580.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318013.5469 EKtot = 78160.2398 EPtot = -396173.7867 BOND = 1410.3233 ANGLE = 3737.7340 DIHED = 5408.9603 1-4 NB = 1778.6640 1-4 EEL = 24269.8213 VDWAALS = 52568.2038 EELEC = -485347.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 363581.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318013.1173 EKtot = 77975.9949 EPtot = -395989.1122 BOND = 1412.5554 ANGLE = 3672.7648 DIHED = 5361.3205 1-4 NB = 1805.1030 1-4 EEL = 24335.2979 VDWAALS = 52644.5709 EELEC = -485220.7246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5440E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 363582.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318012.2934 EKtot = 77858.1878 EPtot = -395870.4812 BOND = 1407.9120 ANGLE = 3746.7552 DIHED = 5371.0430 1-4 NB = 1800.1926 1-4 EEL = 24258.4603 VDWAALS = 52433.4262 EELEC = -484888.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 363583.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318014.7878 EKtot = 77825.4386 EPtot = -395840.2264 BOND = 1415.3954 ANGLE = 3676.2544 DIHED = 5362.4145 1-4 NB = 1805.6467 1-4 EEL = 24302.3350 VDWAALS = 52474.4486 EELEC = -484876.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 363584.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318013.0224 EKtot = 78056.7051 EPtot = -396069.7275 BOND = 1422.8452 ANGLE = 3717.9136 DIHED = 5412.5919 1-4 NB = 1773.6936 1-4 EEL = 24274.5619 VDWAALS = 52120.1570 EELEC = -484791.4908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1791E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 363585.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318012.7534 EKtot = 78230.7328 EPtot = -396243.4863 BOND = 1404.9509 ANGLE = 3759.7461 DIHED = 5371.0302 1-4 NB = 1792.9919 1-4 EEL = 24314.2835 VDWAALS = 52405.6809 EELEC = -485292.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6407E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 363586.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318013.2030 EKtot = 78223.6116 EPtot = -396236.8145 BOND = 1435.7069 ANGLE = 3797.1458 DIHED = 5410.3543 1-4 NB = 1769.7626 1-4 EEL = 24324.2217 VDWAALS = 53028.2562 EELEC = -486002.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 363587.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -318014.8817 EKtot = 78473.1042 EPtot = -396487.9859 BOND = 1376.5187 ANGLE = 3709.5066 DIHED = 5382.0667 1-4 NB = 1836.3137 1-4 EEL = 24347.9164 VDWAALS = 52515.1974 EELEC = -485655.5053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4092E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 363588.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318011.4672 EKtot = 78080.2102 EPtot = -396091.6774 BOND = 1417.2507 ANGLE = 3805.2101 DIHED = 5368.2085 1-4 NB = 1792.0686 1-4 EEL = 24310.5379 VDWAALS = 52525.6234 EELEC = -485310.5767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 363589.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318011.6741 EKtot = 78037.2499 EPtot = -396048.9240 BOND = 1384.4307 ANGLE = 3745.8812 DIHED = 5378.1344 1-4 NB = 1796.5462 1-4 EEL = 24259.1269 VDWAALS = 53165.3692 EELEC = -485778.4127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 363590.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318012.1172 EKtot = 78182.2912 EPtot = -396194.4084 BOND = 1368.4998 ANGLE = 3775.9026 DIHED = 5402.8957 1-4 NB = 1793.0633 1-4 EEL = 24285.3970 VDWAALS = 52933.9029 EELEC = -485754.0696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 363591.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318013.4913 EKtot = 78268.6071 EPtot = -396282.0984 BOND = 1367.6227 ANGLE = 3775.3680 DIHED = 5340.5157 1-4 NB = 1814.4058 1-4 EEL = 24299.2174 VDWAALS = 52794.2425 EELEC = -485673.4706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 363592.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318012.2400 EKtot = 78094.3597 EPtot = -396106.5998 BOND = 1353.7625 ANGLE = 3812.0424 DIHED = 5401.9637 1-4 NB = 1809.5452 1-4 EEL = 24282.6314 VDWAALS = 52877.7025 EELEC = -485644.2474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 363593.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318014.0015 EKtot = 78286.2026 EPtot = -396300.2040 BOND = 1389.6385 ANGLE = 3626.3982 DIHED = 5369.2167 1-4 NB = 1801.0169 1-4 EEL = 24308.6629 VDWAALS = 52437.6316 EELEC = -485232.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 363594.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318012.3602 EKtot = 78135.8896 EPtot = -396148.2498 BOND = 1390.4246 ANGLE = 3676.5776 DIHED = 5346.3663 1-4 NB = 1793.3264 1-4 EEL = 24279.8290 VDWAALS = 52494.9965 EELEC = -485129.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 363595.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318013.6285 EKtot = 78340.3292 EPtot = -396353.9578 BOND = 1358.5183 ANGLE = 3721.5962 DIHED = 5441.5432 1-4 NB = 1776.2161 1-4 EEL = 24281.0725 VDWAALS = 52341.7987 EELEC = -485274.7027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3074E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 363596.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318012.0741 EKtot = 78359.3825 EPtot = -396371.4566 BOND = 1382.9828 ANGLE = 3745.9648 DIHED = 5412.0730 1-4 NB = 1801.3139 1-4 EEL = 24281.0947 VDWAALS = 53043.9143 EELEC = -486038.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 363597.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318011.7694 EKtot = 78056.6538 EPtot = -396068.4232 BOND = 1374.6432 ANGLE = 3758.9372 DIHED = 5402.4289 1-4 NB = 1808.5680 1-4 EEL = 24308.4955 VDWAALS = 51765.2841 EELEC = -484486.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 363598.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318012.9102 EKtot = 78021.0545 EPtot = -396033.9647 BOND = 1381.1479 ANGLE = 3722.8858 DIHED = 5356.6929 1-4 NB = 1799.6581 1-4 EEL = 24354.1250 VDWAALS = 52335.0087 EELEC = -484983.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 363599.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318012.8328 EKtot = 78394.0827 EPtot = -396406.9154 BOND = 1402.3594 ANGLE = 3683.2615 DIHED = 5382.0250 1-4 NB = 1785.3599 1-4 EEL = 24288.2683 VDWAALS = 52298.0441 EELEC = -485246.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1325E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 363600.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318011.4786 EKtot = 78086.7269 EPtot = -396098.2054 BOND = 1399.8134 ANGLE = 3751.5089 DIHED = 5382.8196 1-4 NB = 1793.1901 1-4 EEL = 24252.6756 VDWAALS = 52251.5260 EELEC = -484929.7391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 363601.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318011.9633 EKtot = 78168.2030 EPtot = -396180.1663 BOND = 1409.2591 ANGLE = 3677.2965 DIHED = 5420.6876 1-4 NB = 1768.1251 1-4 EEL = 24265.4740 VDWAALS = 52528.3238 EELEC = -485249.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6350E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 363602.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318012.6496 EKtot = 78265.9580 EPtot = -396278.6076 BOND = 1389.0207 ANGLE = 3686.2387 DIHED = 5348.2368 1-4 NB = 1786.7316 1-4 EEL = 24330.7424 VDWAALS = 52841.3773 EELEC = -485660.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 363603.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318012.4933 EKtot = 78310.8847 EPtot = -396323.3780 BOND = 1401.2292 ANGLE = 3724.7548 DIHED = 5406.2390 1-4 NB = 1786.6432 1-4 EEL = 24322.5653 VDWAALS = 52641.9020 EELEC = -485606.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 363604.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318011.9273 EKtot = 78143.1954 EPtot = -396155.1226 BOND = 1379.3562 ANGLE = 3741.2877 DIHED = 5342.1385 1-4 NB = 1803.2376 1-4 EEL = 24293.3945 VDWAALS = 52620.2253 EELEC = -485334.7623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8004E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 363605.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318012.5341 EKtot = 78006.1079 EPtot = -396018.6420 BOND = 1408.3663 ANGLE = 3729.9947 DIHED = 5395.1419 1-4 NB = 1779.5007 1-4 EEL = 24322.0507 VDWAALS = 52644.4297 EELEC = -485298.1259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 363606.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318011.1951 EKtot = 77908.0025 EPtot = -395919.1976 BOND = 1437.9097 ANGLE = 3733.7697 DIHED = 5407.1133 1-4 NB = 1811.4003 1-4 EEL = 24338.5867 VDWAALS = 52068.6272 EELEC = -484716.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 363607.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318013.1577 EKtot = 78194.8418 EPtot = -396207.9995 BOND = 1383.0277 ANGLE = 3684.2627 DIHED = 5396.4747 1-4 NB = 1803.8699 1-4 EEL = 24269.0511 VDWAALS = 51831.9823 EELEC = -484576.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 363608.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318012.7698 EKtot = 78245.0837 EPtot = -396257.8535 BOND = 1388.3010 ANGLE = 3671.9661 DIHED = 5366.3667 1-4 NB = 1815.4366 1-4 EEL = 24338.8138 VDWAALS = 52746.7304 EELEC = -485585.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 363609.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318014.1203 EKtot = 78159.6976 EPtot = -396173.8179 BOND = 1379.9155 ANGLE = 3558.2321 DIHED = 5339.9778 1-4 NB = 1820.0597 1-4 EEL = 24290.2330 VDWAALS = 52323.3679 EELEC = -484885.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8248E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 363610.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318012.8333 EKtot = 77956.7641 EPtot = -395969.5974 BOND = 1345.0305 ANGLE = 3705.7410 DIHED = 5390.4477 1-4 NB = 1807.8578 1-4 EEL = 24324.4665 VDWAALS = 52184.9888 EELEC = -484728.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 363611.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318012.9338 EKtot = 77858.2107 EPtot = -395871.1445 BOND = 1407.6719 ANGLE = 3619.0671 DIHED = 5402.7233 1-4 NB = 1777.0940 1-4 EEL = 24306.4668 VDWAALS = 52245.0912 EELEC = -484629.2587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 363612.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318013.3307 EKtot = 77935.3326 EPtot = -395948.6633 BOND = 1394.3476 ANGLE = 3627.8245 DIHED = 5427.1662 1-4 NB = 1814.7760 1-4 EEL = 24293.5911 VDWAALS = 52648.1215 EELEC = -485154.4903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 363613.000 TEMP(K) = 300.66 PRESS = 0.0 Etot = -318011.7112 EKtot = 77868.2459 EPtot = -395879.9572 BOND = 1418.5643 ANGLE = 3691.7670 DIHED = 5394.0792 1-4 NB = 1812.2792 1-4 EEL = 24350.9117 VDWAALS = 52476.9211 EELEC = -485024.4798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 363614.000 TEMP(K) = 300.05 PRESS = 0.0 Etot = -318011.8351 EKtot = 77710.8875 EPtot = -395722.7226 BOND = 1380.5979 ANGLE = 3679.0993 DIHED = 5358.0601 1-4 NB = 1787.4368 1-4 EEL = 24387.8709 VDWAALS = 52494.9827 EELEC = -484810.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 363615.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318012.6839 EKtot = 78261.9645 EPtot = -396274.6485 BOND = 1357.9393 ANGLE = 3646.1792 DIHED = 5345.5064 1-4 NB = 1799.4324 1-4 EEL = 24316.3795 VDWAALS = 52301.4483 EELEC = -485041.5335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8752E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 363616.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318012.2699 EKtot = 78108.0168 EPtot = -396120.2867 BOND = 1384.4181 ANGLE = 3620.8317 DIHED = 5408.6129 1-4 NB = 1781.5516 1-4 EEL = 24264.1312 VDWAALS = 52148.2389 EELEC = -484728.0711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3001E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 363617.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318012.3819 EKtot = 78245.1957 EPtot = -396257.5777 BOND = 1382.9517 ANGLE = 3701.8390 DIHED = 5374.0650 1-4 NB = 1809.7220 1-4 EEL = 24328.5045 VDWAALS = 52691.4140 EELEC = -485546.0739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 363618.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318012.6557 EKtot = 78165.5256 EPtot = -396178.1813 BOND = 1346.5709 ANGLE = 3753.0035 DIHED = 5377.2421 1-4 NB = 1798.0307 1-4 EEL = 24272.7275 VDWAALS = 52492.4946 EELEC = -485218.2505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 363619.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318011.8334 EKtot = 78033.1018 EPtot = -396044.9352 BOND = 1388.6850 ANGLE = 3711.0139 DIHED = 5362.4525 1-4 NB = 1794.8781 1-4 EEL = 24329.0654 VDWAALS = 51906.6236 EELEC = -484537.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 363620.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -318012.8950 EKtot = 78703.5582 EPtot = -396716.4532 BOND = 1396.4648 ANGLE = 3597.1390 DIHED = 5366.7257 1-4 NB = 1787.2561 1-4 EEL = 24330.0052 VDWAALS = 52489.6413 EELEC = -485683.6853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 363621.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318013.7254 EKtot = 78144.6502 EPtot = -396158.3756 BOND = 1373.1430 ANGLE = 3671.7916 DIHED = 5394.1536 1-4 NB = 1798.6331 1-4 EEL = 24283.3158 VDWAALS = 52668.5528 EELEC = -485347.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1183E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 363622.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318012.8450 EKtot = 78052.5943 EPtot = -396065.4393 BOND = 1395.3920 ANGLE = 3664.4680 DIHED = 5392.2968 1-4 NB = 1812.8934 1-4 EEL = 24308.6435 VDWAALS = 52649.2090 EELEC = -485288.3419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 363623.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318012.3301 EKtot = 78048.2965 EPtot = -396060.6266 BOND = 1394.3720 ANGLE = 3715.3483 DIHED = 5389.7944 1-4 NB = 1752.8666 1-4 EEL = 24305.9312 VDWAALS = 52363.8547 EELEC = -484982.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 363624.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318012.6320 EKtot = 77994.4791 EPtot = -396007.1111 BOND = 1378.5170 ANGLE = 3687.8215 DIHED = 5433.0371 1-4 NB = 1777.8668 1-4 EEL = 24278.2506 VDWAALS = 52444.0298 EELEC = -485006.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 363625.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318010.5219 EKtot = 77815.9504 EPtot = -395826.4724 BOND = 1433.3918 ANGLE = 3699.9507 DIHED = 5347.5357 1-4 NB = 1818.2842 1-4 EEL = 24356.8787 VDWAALS = 52375.7852 EELEC = -484858.2986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2032E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 363626.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318011.8983 EKtot = 78361.9459 EPtot = -396373.8442 BOND = 1358.9547 ANGLE = 3707.4646 DIHED = 5373.8510 1-4 NB = 1789.1180 1-4 EEL = 24317.1218 VDWAALS = 52589.8637 EELEC = -485510.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 363627.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318011.6624 EKtot = 77933.8281 EPtot = -395945.4906 BOND = 1390.6840 ANGLE = 3681.0545 DIHED = 5401.9043 1-4 NB = 1825.4872 1-4 EEL = 24318.9251 VDWAALS = 51991.9138 EELEC = -484555.4594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 363628.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318012.3568 EKtot = 78182.1525 EPtot = -396194.5094 BOND = 1432.8145 ANGLE = 3695.1368 DIHED = 5394.8749 1-4 NB = 1777.2324 1-4 EEL = 24302.9271 VDWAALS = 52308.4424 EELEC = -485105.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 363629.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318012.2794 EKtot = 78128.3820 EPtot = -396140.6614 BOND = 1414.9338 ANGLE = 3649.8056 DIHED = 5385.9970 1-4 NB = 1791.7294 1-4 EEL = 24252.0538 VDWAALS = 52051.8600 EELEC = -484687.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7833E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 363630.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318012.3364 EKtot = 77971.7687 EPtot = -395984.1051 BOND = 1345.6642 ANGLE = 3573.5280 DIHED = 5422.3472 1-4 NB = 1820.6228 1-4 EEL = 24462.1349 VDWAALS = 52281.3052 EELEC = -484889.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 363631.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318013.1936 EKtot = 78222.1380 EPtot = -396235.3316 BOND = 1435.5205 ANGLE = 3683.9283 DIHED = 5392.1105 1-4 NB = 1799.0443 1-4 EEL = 24339.4157 VDWAALS = 53019.1672 EELEC = -485904.5182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 363632.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318012.7282 EKtot = 78323.8639 EPtot = -396336.5921 BOND = 1403.5805 ANGLE = 3696.7935 DIHED = 5366.2891 1-4 NB = 1783.5438 1-4 EEL = 24310.0396 VDWAALS = 52133.2447 EELEC = -485030.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3469E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 363633.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318012.3788 EKtot = 78236.2067 EPtot = -396248.5855 BOND = 1409.1293 ANGLE = 3710.9579 DIHED = 5366.6784 1-4 NB = 1789.4332 1-4 EEL = 24313.4238 VDWAALS = 51703.6404 EELEC = -484541.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4188E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 363634.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318013.4645 EKtot = 78037.1348 EPtot = -396050.5993 BOND = 1416.1182 ANGLE = 3667.5933 DIHED = 5349.5869 1-4 NB = 1785.3116 1-4 EEL = 24342.4233 VDWAALS = 52562.6276 EELEC = -485174.2602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 363635.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318012.6116 EKtot = 78052.3378 EPtot = -396064.9494 BOND = 1374.6294 ANGLE = 3708.7378 DIHED = 5398.3687 1-4 NB = 1792.6741 1-4 EEL = 24296.5139 VDWAALS = 52272.7981 EELEC = -484908.6714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8641E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 363636.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318013.9248 EKtot = 77979.8519 EPtot = -395993.7767 BOND = 1421.6605 ANGLE = 3623.8992 DIHED = 5351.2046 1-4 NB = 1801.9232 1-4 EEL = 24332.6440 VDWAALS = 52889.5970 EELEC = -485414.7053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 363637.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318011.9610 EKtot = 78089.7287 EPtot = -396101.6897 BOND = 1370.6513 ANGLE = 3741.8611 DIHED = 5354.8508 1-4 NB = 1799.7544 1-4 EEL = 24326.8571 VDWAALS = 52511.2225 EELEC = -485206.8868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 363638.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318010.8200 EKtot = 78210.2661 EPtot = -396221.0861 BOND = 1440.3018 ANGLE = 3708.6270 DIHED = 5385.0942 1-4 NB = 1771.8955 1-4 EEL = 24209.0414 VDWAALS = 52756.1127 EELEC = -485492.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 363639.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318012.1830 EKtot = 78294.5458 EPtot = -396306.7288 BOND = 1434.9081 ANGLE = 3715.4408 DIHED = 5385.8019 1-4 NB = 1766.8840 1-4 EEL = 24265.3959 VDWAALS = 52152.2963 EELEC = -485027.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 363640.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318013.0773 EKtot = 78163.8706 EPtot = -396176.9479 BOND = 1396.3659 ANGLE = 3661.2581 DIHED = 5397.0614 1-4 NB = 1774.8111 1-4 EEL = 24288.6762 VDWAALS = 52580.1763 EELEC = -485275.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 363641.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318013.3924 EKtot = 78233.9499 EPtot = -396247.3423 BOND = 1425.0201 ANGLE = 3757.0114 DIHED = 5375.7808 1-4 NB = 1788.0460 1-4 EEL = 24290.7372 VDWAALS = 52529.0867 EELEC = -485413.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 363642.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318012.1659 EKtot = 77990.1940 EPtot = -396002.3599 BOND = 1459.8742 ANGLE = 3719.2284 DIHED = 5386.7479 1-4 NB = 1788.4241 1-4 EEL = 24266.4210 VDWAALS = 52465.6606 EELEC = -485088.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 363643.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318012.9326 EKtot = 78164.6827 EPtot = -396177.6153 BOND = 1402.6166 ANGLE = 3774.5115 DIHED = 5442.1251 1-4 NB = 1787.7786 1-4 EEL = 24229.7467 VDWAALS = 52511.7704 EELEC = -485326.1642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3023E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 363644.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318012.2153 EKtot = 78285.1772 EPtot = -396297.3926 BOND = 1394.1507 ANGLE = 3713.7073 DIHED = 5373.5775 1-4 NB = 1791.5998 1-4 EEL = 24324.6553 VDWAALS = 52444.0500 EELEC = -485339.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 363645.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318012.0816 EKtot = 77939.1711 EPtot = -395951.2528 BOND = 1387.7151 ANGLE = 3739.2107 DIHED = 5419.5475 1-4 NB = 1806.2698 1-4 EEL = 24305.3295 VDWAALS = 51711.7617 EELEC = -484321.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 363646.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318013.1589 EKtot = 78162.9507 EPtot = -396176.1096 BOND = 1393.4263 ANGLE = 3737.5304 DIHED = 5458.0412 1-4 NB = 1795.2009 1-4 EEL = 24306.3880 VDWAALS = 52213.4257 EELEC = -485080.1220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7886E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 363647.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318012.2501 EKtot = 78041.6442 EPtot = -396053.8943 BOND = 1397.6850 ANGLE = 3725.1117 DIHED = 5409.0803 1-4 NB = 1799.6321 1-4 EEL = 24296.5698 VDWAALS = 52566.7360 EELEC = -485248.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 363648.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318013.5234 EKtot = 78129.7996 EPtot = -396143.3230 BOND = 1405.5609 ANGLE = 3728.2756 DIHED = 5405.1531 1-4 NB = 1801.8677 1-4 EEL = 24382.1902 VDWAALS = 52858.4837 EELEC = -485724.8540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 363649.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -318013.7436 EKtot = 78486.0435 EPtot = -396499.7871 BOND = 1413.7715 ANGLE = 3712.4131 DIHED = 5389.4740 1-4 NB = 1801.6449 1-4 EEL = 24330.9696 VDWAALS = 52190.5167 EELEC = -485338.5770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6057E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 363650.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318012.1012 EKtot = 78278.3277 EPtot = -396290.4289 BOND = 1373.8225 ANGLE = 3708.6929 DIHED = 5401.1947 1-4 NB = 1785.1403 1-4 EEL = 24320.2096 VDWAALS = 52395.3530 EELEC = -485274.8419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7594E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 363651.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318013.0957 EKtot = 78157.8910 EPtot = -396170.9867 BOND = 1391.6084 ANGLE = 3732.6057 DIHED = 5392.2873 1-4 NB = 1826.9621 1-4 EEL = 24324.0862 VDWAALS = 52732.6165 EELEC = -485571.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 363652.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318013.2180 EKtot = 78066.9353 EPtot = -396080.1533 BOND = 1399.2259 ANGLE = 3766.0708 DIHED = 5403.3051 1-4 NB = 1791.4171 1-4 EEL = 24316.9087 VDWAALS = 52572.4756 EELEC = -485329.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8036E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 363653.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318011.3962 EKtot = 78094.7906 EPtot = -396106.1867 BOND = 1425.4368 ANGLE = 3698.9640 DIHED = 5393.9331 1-4 NB = 1800.0711 1-4 EEL = 24225.8825 VDWAALS = 52581.2262 EELEC = -485231.7004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 363654.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318011.4224 EKtot = 78066.3610 EPtot = -396077.7834 BOND = 1404.0411 ANGLE = 3785.0320 DIHED = 5345.9295 1-4 NB = 1837.7678 1-4 EEL = 24316.6672 VDWAALS = 52319.1600 EELEC = -485086.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 363655.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318011.8004 EKtot = 78308.3333 EPtot = -396320.1337 BOND = 1419.9035 ANGLE = 3705.9752 DIHED = 5380.2365 1-4 NB = 1776.6569 1-4 EEL = 24252.6826 VDWAALS = 52551.9664 EELEC = -485407.5548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 363656.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318012.2414 EKtot = 78164.2016 EPtot = -396176.4430 BOND = 1370.8165 ANGLE = 3718.2863 DIHED = 5366.5013 1-4 NB = 1800.9973 1-4 EEL = 24298.6190 VDWAALS = 52736.8884 EELEC = -485468.5518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 363657.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318011.3537 EKtot = 78164.0569 EPtot = -396175.4107 BOND = 1392.9749 ANGLE = 3718.1794 DIHED = 5373.3537 1-4 NB = 1817.8462 1-4 EEL = 24273.0137 VDWAALS = 52571.9648 EELEC = -485322.7433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9241E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 363658.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318012.4326 EKtot = 78007.8068 EPtot = -396020.2394 BOND = 1377.4646 ANGLE = 3658.3727 DIHED = 5370.2806 1-4 NB = 1833.1167 1-4 EEL = 24288.8069 VDWAALS = 52826.3041 EELEC = -485374.5849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5375E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 363659.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318012.5547 EKtot = 77963.9055 EPtot = -395976.4601 BOND = 1367.0302 ANGLE = 3790.4584 DIHED = 5377.1300 1-4 NB = 1777.9174 1-4 EEL = 24286.1779 VDWAALS = 52089.1003 EELEC = -484664.2744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 363660.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318012.0756 EKtot = 78090.3142 EPtot = -396102.3898 BOND = 1466.0033 ANGLE = 3716.9722 DIHED = 5338.8030 1-4 NB = 1770.7679 1-4 EEL = 24332.9734 VDWAALS = 52015.3351 EELEC = -484743.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 363661.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318013.6429 EKtot = 78131.9309 EPtot = -396145.5738 BOND = 1394.2598 ANGLE = 3726.0593 DIHED = 5391.4642 1-4 NB = 1773.5139 1-4 EEL = 24297.5465 VDWAALS = 52629.7307 EELEC = -485358.1482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 363662.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318012.8790 EKtot = 78332.1006 EPtot = -396344.9795 BOND = 1420.9593 ANGLE = 3713.0311 DIHED = 5365.8758 1-4 NB = 1764.6722 1-4 EEL = 24269.6977 VDWAALS = 52753.3172 EELEC = -485632.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 363663.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318012.7649 EKtot = 78296.3316 EPtot = -396309.0965 BOND = 1383.9561 ANGLE = 3750.3259 DIHED = 5390.7929 1-4 NB = 1778.2572 1-4 EEL = 24243.5555 VDWAALS = 52451.8197 EELEC = -485307.8037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 363664.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318014.0654 EKtot = 78345.6709 EPtot = -396359.7363 BOND = 1396.5884 ANGLE = 3704.3368 DIHED = 5388.6356 1-4 NB = 1774.2981 1-4 EEL = 24243.2619 VDWAALS = 52121.9312 EELEC = -484988.7883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 363665.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318013.0462 EKtot = 78116.9314 EPtot = -396129.9776 BOND = 1388.3546 ANGLE = 3698.3588 DIHED = 5346.9089 1-4 NB = 1779.8399 1-4 EEL = 24346.8116 VDWAALS = 52572.5063 EELEC = -485262.7576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 363666.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318012.7414 EKtot = 78199.9889 EPtot = -396212.7303 BOND = 1374.5608 ANGLE = 3696.8195 DIHED = 5385.3478 1-4 NB = 1825.8240 1-4 EEL = 24370.6676 VDWAALS = 52417.2363 EELEC = -485283.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 363667.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318011.8312 EKtot = 78167.3433 EPtot = -396179.1745 BOND = 1362.6318 ANGLE = 3696.1885 DIHED = 5372.3253 1-4 NB = 1792.8850 1-4 EEL = 24307.2262 VDWAALS = 52717.7671 EELEC = -485428.1984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 363668.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318012.9751 EKtot = 77923.7007 EPtot = -395936.6757 BOND = 1389.7257 ANGLE = 3682.5034 DIHED = 5386.3641 1-4 NB = 1812.0057 1-4 EEL = 24296.9600 VDWAALS = 52279.0821 EELEC = -484783.3168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7333E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 363669.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318011.8480 EKtot = 78342.1007 EPtot = -396353.9487 BOND = 1414.0744 ANGLE = 3635.5827 DIHED = 5387.9425 1-4 NB = 1784.7663 1-4 EEL = 24354.3608 VDWAALS = 52585.7769 EELEC = -485516.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 363670.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318012.4957 EKtot = 78065.8592 EPtot = -396078.3550 BOND = 1376.6610 ANGLE = 3721.8906 DIHED = 5373.1812 1-4 NB = 1797.6103 1-4 EEL = 24302.9169 VDWAALS = 52706.0002 EELEC = -485356.6153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 363671.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318011.8696 EKtot = 77805.3749 EPtot = -395817.2445 BOND = 1397.4354 ANGLE = 3711.7183 DIHED = 5366.4138 1-4 NB = 1781.4111 1-4 EEL = 24299.1583 VDWAALS = 52308.1595 EELEC = -484681.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 363672.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318011.3147 EKtot = 78137.6824 EPtot = -396148.9971 BOND = 1397.7645 ANGLE = 3646.0726 DIHED = 5414.8409 1-4 NB = 1819.1049 1-4 EEL = 24320.2154 VDWAALS = 51720.3027 EELEC = -484467.2980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 363673.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318012.7563 EKtot = 78493.3111 EPtot = -396506.0674 BOND = 1433.6561 ANGLE = 3646.8901 DIHED = 5361.0999 1-4 NB = 1789.0223 1-4 EEL = 24294.4693 VDWAALS = 53100.3452 EELEC = -486131.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6705E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 363674.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318013.0704 EKtot = 78082.6515 EPtot = -396095.7219 BOND = 1376.0169 ANGLE = 3671.0717 DIHED = 5382.0668 1-4 NB = 1821.4166 1-4 EEL = 24421.3493 VDWAALS = 52343.2028 EELEC = -485110.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 363675.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318014.4966 EKtot = 78297.1651 EPtot = -396311.6617 BOND = 1410.3539 ANGLE = 3769.3425 DIHED = 5399.5494 1-4 NB = 1763.7623 1-4 EEL = 24250.2505 VDWAALS = 52535.8339 EELEC = -485440.7543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5434E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 363676.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318011.2635 EKtot = 78017.5097 EPtot = -396028.7732 BOND = 1425.1922 ANGLE = 3776.3195 DIHED = 5453.5157 1-4 NB = 1791.9835 1-4 EEL = 24292.6938 VDWAALS = 52693.1325 EELEC = -485461.6104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 363677.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318012.0162 EKtot = 78265.6581 EPtot = -396277.6744 BOND = 1411.3400 ANGLE = 3699.7188 DIHED = 5365.7390 1-4 NB = 1772.8394 1-4 EEL = 24329.4251 VDWAALS = 52340.6657 EELEC = -485197.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 363678.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318012.0151 EKtot = 78200.4736 EPtot = -396212.4888 BOND = 1379.2776 ANGLE = 3649.2768 DIHED = 5398.6050 1-4 NB = 1818.5285 1-4 EEL = 24322.7207 VDWAALS = 52521.6057 EELEC = -485302.5031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 363679.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -318012.7193 EKtot = 78424.0990 EPtot = -396436.8183 BOND = 1467.2326 ANGLE = 3697.9565 DIHED = 5364.4064 1-4 NB = 1787.7881 1-4 EEL = 24261.8548 VDWAALS = 52532.5855 EELEC = -485548.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 363680.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318012.2622 EKtot = 77923.9120 EPtot = -395936.1742 BOND = 1394.6531 ANGLE = 3710.1898 DIHED = 5389.3009 1-4 NB = 1797.5062 1-4 EEL = 24345.3744 VDWAALS = 52232.2189 EELEC = -484805.4176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5938E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 363681.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318012.2266 EKtot = 78138.4384 EPtot = -396150.6651 BOND = 1428.7125 ANGLE = 3698.3486 DIHED = 5436.2097 1-4 NB = 1798.5403 1-4 EEL = 24315.4821 VDWAALS = 53443.1213 EELEC = -486271.0795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 363682.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318012.9069 EKtot = 78078.0503 EPtot = -396090.9572 BOND = 1390.4458 ANGLE = 3682.5210 DIHED = 5389.2187 1-4 NB = 1786.4663 1-4 EEL = 24392.5761 VDWAALS = 52749.4762 EELEC = -485481.6614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 363683.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318013.9970 EKtot = 78167.0298 EPtot = -396181.0268 BOND = 1339.4586 ANGLE = 3705.0088 DIHED = 5346.3503 1-4 NB = 1834.1895 1-4 EEL = 24446.1644 VDWAALS = 52021.2926 EELEC = -484873.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 363684.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318012.7889 EKtot = 78033.5721 EPtot = -396046.3610 BOND = 1435.8562 ANGLE = 3676.6269 DIHED = 5447.9875 1-4 NB = 1771.7079 1-4 EEL = 24345.1163 VDWAALS = 51634.0893 EELEC = -484357.7451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3009E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 363685.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318012.5699 EKtot = 78013.3174 EPtot = -396025.8872 BOND = 1395.5883 ANGLE = 3603.8665 DIHED = 5407.2243 1-4 NB = 1809.9400 1-4 EEL = 24390.4057 VDWAALS = 51625.0292 EELEC = -484257.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 363686.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318011.6529 EKtot = 77873.2381 EPtot = -395884.8910 BOND = 1415.1451 ANGLE = 3679.9811 DIHED = 5339.0265 1-4 NB = 1791.3250 1-4 EEL = 24259.3326 VDWAALS = 52365.4915 EELEC = -484735.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 363687.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318014.8939 EKtot = 78209.8683 EPtot = -396224.7622 BOND = 1350.4427 ANGLE = 3735.0972 DIHED = 5375.8082 1-4 NB = 1790.9996 1-4 EEL = 24342.9276 VDWAALS = 52956.8441 EELEC = -485776.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 363688.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318012.7866 EKtot = 78336.7089 EPtot = -396349.4955 BOND = 1417.3916 ANGLE = 3733.0438 DIHED = 5381.2609 1-4 NB = 1781.0421 1-4 EEL = 24280.8052 VDWAALS = 52375.7182 EELEC = -485318.7572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 363689.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318013.0256 EKtot = 78212.8041 EPtot = -396225.8297 BOND = 1450.9953 ANGLE = 3654.4073 DIHED = 5366.2441 1-4 NB = 1816.6218 1-4 EEL = 24343.5044 VDWAALS = 52246.0652 EELEC = -485103.6678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 363690.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318013.0414 EKtot = 77992.9029 EPtot = -396005.9442 BOND = 1414.9841 ANGLE = 3668.8908 DIHED = 5403.4080 1-4 NB = 1800.6781 1-4 EEL = 24421.4648 VDWAALS = 52306.5190 EELEC = -485021.8890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 363691.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318012.3760 EKtot = 78182.7211 EPtot = -396195.0971 BOND = 1384.5854 ANGLE = 3752.5468 DIHED = 5395.0716 1-4 NB = 1792.7746 1-4 EEL = 24275.4803 VDWAALS = 52695.2304 EELEC = -485490.7861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 363692.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -318012.7114 EKtot = 77925.1765 EPtot = -395937.8879 BOND = 1411.2594 ANGLE = 3709.9333 DIHED = 5411.6204 1-4 NB = 1812.8159 1-4 EEL = 24337.7590 VDWAALS = 52604.4181 EELEC = -485225.6941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 363693.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318013.7245 EKtot = 78124.7724 EPtot = -396138.4969 BOND = 1453.1517 ANGLE = 3745.3522 DIHED = 5364.9806 1-4 NB = 1798.2671 1-4 EEL = 24296.8808 VDWAALS = 52951.3914 EELEC = -485748.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 363694.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318013.6476 EKtot = 78184.5771 EPtot = -396198.2246 BOND = 1425.5106 ANGLE = 3708.3789 DIHED = 5398.4988 1-4 NB = 1815.3383 1-4 EEL = 24380.1867 VDWAALS = 52683.2479 EELEC = -485609.3857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2814E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 363695.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318011.8340 EKtot = 77790.5812 EPtot = -395802.4152 BOND = 1395.0878 ANGLE = 3827.9792 DIHED = 5409.4087 1-4 NB = 1768.2018 1-4 EEL = 24280.7586 VDWAALS = 52237.8449 EELEC = -484721.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 363696.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318012.8592 EKtot = 78202.9831 EPtot = -396215.8424 BOND = 1402.4144 ANGLE = 3700.7501 DIHED = 5396.9394 1-4 NB = 1817.1107 1-4 EEL = 24331.0439 VDWAALS = 52115.5104 EELEC = -484979.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 363697.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318012.0391 EKtot = 78028.7958 EPtot = -396040.8349 BOND = 1410.3687 ANGLE = 3670.4538 DIHED = 5414.7011 1-4 NB = 1804.9622 1-4 EEL = 24303.0170 VDWAALS = 52464.0986 EELEC = -485108.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 363698.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318011.7237 EKtot = 77989.4670 EPtot = -396001.1906 BOND = 1402.2430 ANGLE = 3698.2990 DIHED = 5375.8765 1-4 NB = 1837.7370 1-4 EEL = 24349.9090 VDWAALS = 52028.7826 EELEC = -484694.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 363699.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318011.6713 EKtot = 78192.0136 EPtot = -396203.6849 BOND = 1418.4169 ANGLE = 3725.7645 DIHED = 5365.8269 1-4 NB = 1815.8174 1-4 EEL = 24284.6400 VDWAALS = 52734.6189 EELEC = -485548.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 363700.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -318014.2739 EKtot = 78338.6310 EPtot = -396352.9049 BOND = 1377.7071 ANGLE = 3744.6811 DIHED = 5407.6446 1-4 NB = 1815.0768 1-4 EEL = 24339.0012 VDWAALS = 52568.0428 EELEC = -485605.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 363701.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318012.5095 EKtot = 78155.5127 EPtot = -396168.0222 BOND = 1422.7110 ANGLE = 3752.3539 DIHED = 5370.0762 1-4 NB = 1789.4350 1-4 EEL = 24282.2956 VDWAALS = 52008.4403 EELEC = -484793.3343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 363702.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318013.1701 EKtot = 78375.2973 EPtot = -396388.4674 BOND = 1437.6993 ANGLE = 3767.7103 DIHED = 5379.7902 1-4 NB = 1795.9630 1-4 EEL = 24330.1630 VDWAALS = 52841.2614 EELEC = -485941.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 363703.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318012.1190 EKtot = 78229.8580 EPtot = -396241.9770 BOND = 1404.2257 ANGLE = 3767.8603 DIHED = 5386.1805 1-4 NB = 1775.5968 1-4 EEL = 24314.4588 VDWAALS = 52869.2505 EELEC = -485759.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 363704.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318010.4688 EKtot = 77822.1555 EPtot = -395832.6243 BOND = 1391.6918 ANGLE = 3770.6381 DIHED = 5407.2478 1-4 NB = 1803.1889 1-4 EEL = 24251.4209 VDWAALS = 52247.5908 EELEC = -484704.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 363705.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318013.7744 EKtot = 78078.7008 EPtot = -396092.4751 BOND = 1366.3199 ANGLE = 3701.2970 DIHED = 5374.0401 1-4 NB = 1831.6282 1-4 EEL = 24299.9092 VDWAALS = 52406.9845 EELEC = -485072.6542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 363706.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318014.0888 EKtot = 78143.6905 EPtot = -396157.7793 BOND = 1415.7747 ANGLE = 3693.7438 DIHED = 5379.8209 1-4 NB = 1789.1406 1-4 EEL = 24326.8985 VDWAALS = 52349.5407 EELEC = -485112.6985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 363707.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318012.7284 EKtot = 78161.3380 EPtot = -396174.0664 BOND = 1369.2825 ANGLE = 3669.9059 DIHED = 5391.6683 1-4 NB = 1796.5743 1-4 EEL = 24258.8483 VDWAALS = 52975.8835 EELEC = -485636.2292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 363708.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318013.6445 EKtot = 78385.0716 EPtot = -396398.7161 BOND = 1340.4859 ANGLE = 3743.9313 DIHED = 5434.7509 1-4 NB = 1797.4571 1-4 EEL = 24292.4888 VDWAALS = 52229.7377 EELEC = -485237.5677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 363709.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318012.5511 EKtot = 78221.2777 EPtot = -396233.8287 BOND = 1427.6488 ANGLE = 3706.1472 DIHED = 5416.2725 1-4 NB = 1775.4635 1-4 EEL = 24373.8528 VDWAALS = 52215.5682 EELEC = -485148.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 363710.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -318012.2255 EKtot = 78441.9941 EPtot = -396454.2197 BOND = 1452.8502 ANGLE = 3785.9282 DIHED = 5373.3035 1-4 NB = 1789.3262 1-4 EEL = 24281.6647 VDWAALS = 53130.6263 EELEC = -486267.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 363711.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318012.3730 EKtot = 78113.6374 EPtot = -396126.0104 BOND = 1424.5123 ANGLE = 3700.4585 DIHED = 5391.0950 1-4 NB = 1820.5383 1-4 EEL = 24342.5649 VDWAALS = 51978.2027 EELEC = -484783.3821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5682E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 363712.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318012.1212 EKtot = 78092.5826 EPtot = -396104.7037 BOND = 1413.9621 ANGLE = 3659.8227 DIHED = 5429.8686 1-4 NB = 1796.1486 1-4 EEL = 24368.7382 VDWAALS = 52716.4999 EELEC = -485489.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8324E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 363713.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318012.2335 EKtot = 78181.7918 EPtot = -396194.0253 BOND = 1445.9573 ANGLE = 3701.0266 DIHED = 5403.9362 1-4 NB = 1803.3012 1-4 EEL = 24284.4649 VDWAALS = 53288.9049 EELEC = -486121.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 363714.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318012.3774 EKtot = 78149.8082 EPtot = -396162.1856 BOND = 1427.1838 ANGLE = 3716.3283 DIHED = 5437.8996 1-4 NB = 1797.2914 1-4 EEL = 24315.5813 VDWAALS = 52283.8214 EELEC = -485140.2915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 363715.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318013.4070 EKtot = 78274.3243 EPtot = -396287.7313 BOND = 1445.9360 ANGLE = 3733.3733 DIHED = 5423.0706 1-4 NB = 1809.0705 1-4 EEL = 24376.7467 VDWAALS = 53145.2353 EELEC = -486221.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 363716.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318011.7045 EKtot = 77917.0626 EPtot = -395928.7671 BOND = 1419.8190 ANGLE = 3780.9303 DIHED = 5375.8244 1-4 NB = 1771.6879 1-4 EEL = 24343.7899 VDWAALS = 52905.4564 EELEC = -485526.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8056E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 363717.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318012.6900 EKtot = 78264.7103 EPtot = -396277.4002 BOND = 1344.3336 ANGLE = 3717.5520 DIHED = 5365.9077 1-4 NB = 1827.2225 1-4 EEL = 24365.7966 VDWAALS = 52984.1821 EELEC = -485882.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 363718.000 TEMP(K) = 300.40 PRESS = 0.0 Etot = -318011.6662 EKtot = 77800.7541 EPtot = -395812.4203 BOND = 1433.3876 ANGLE = 3801.8829 DIHED = 5346.9949 1-4 NB = 1792.4156 1-4 EEL = 24339.8467 VDWAALS = 52800.6918 EELEC = -485327.6399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 363719.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318012.1459 EKtot = 78028.8865 EPtot = -396041.0324 BOND = 1396.9602 ANGLE = 3695.6269 DIHED = 5391.2638 1-4 NB = 1812.3397 1-4 EEL = 24403.3771 VDWAALS = 52470.1651 EELEC = -485210.7651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 363720.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318012.4625 EKtot = 78335.4211 EPtot = -396347.8836 BOND = 1347.5005 ANGLE = 3772.1866 DIHED = 5353.1409 1-4 NB = 1765.4456 1-4 EEL = 24321.2270 VDWAALS = 52467.0168 EELEC = -485374.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 363721.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318013.0486 EKtot = 78262.6400 EPtot = -396275.6887 BOND = 1392.2561 ANGLE = 3716.9454 DIHED = 5391.2470 1-4 NB = 1771.9800 1-4 EEL = 24311.6650 VDWAALS = 53292.6281 EELEC = -486152.4103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 363722.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318012.0240 EKtot = 78089.8446 EPtot = -396101.8685 BOND = 1393.4279 ANGLE = 3738.0955 DIHED = 5349.9423 1-4 NB = 1794.4615 1-4 EEL = 24273.1852 VDWAALS = 52053.1711 EELEC = -484704.1521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2439E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 363723.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318011.8720 EKtot = 78096.4633 EPtot = -396108.3353 BOND = 1356.3002 ANGLE = 3694.2538 DIHED = 5389.4141 1-4 NB = 1763.8283 1-4 EEL = 24358.1906 VDWAALS = 52064.1437 EELEC = -484734.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 363724.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318013.2930 EKtot = 77827.7855 EPtot = -395841.0785 BOND = 1408.4505 ANGLE = 3654.6460 DIHED = 5390.9219 1-4 NB = 1787.7921 1-4 EEL = 24319.4281 VDWAALS = 52456.9575 EELEC = -484859.2746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 363725.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318012.0169 EKtot = 77984.0596 EPtot = -395996.0765 BOND = 1376.1361 ANGLE = 3631.3884 DIHED = 5401.5334 1-4 NB = 1800.6549 1-4 EEL = 24397.5876 VDWAALS = 52659.6124 EELEC = -485262.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 363726.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318012.3303 EKtot = 78162.2303 EPtot = -396174.5607 BOND = 1379.1113 ANGLE = 3697.7524 DIHED = 5354.0378 1-4 NB = 1800.8462 1-4 EEL = 24360.4556 VDWAALS = 52300.6976 EELEC = -485067.4617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8140E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 363727.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318012.8456 EKtot = 78309.7587 EPtot = -396322.6043 BOND = 1380.5574 ANGLE = 3686.2651 DIHED = 5415.7792 1-4 NB = 1788.2339 1-4 EEL = 24280.6758 VDWAALS = 52318.7099 EELEC = -485192.8257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 363728.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318011.6702 EKtot = 77675.2299 EPtot = -395686.9002 BOND = 1402.4875 ANGLE = 3737.6485 DIHED = 5397.3992 1-4 NB = 1761.7764 1-4 EEL = 24304.6671 VDWAALS = 52410.3310 EELEC = -484701.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 363729.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318014.7397 EKtot = 78238.0288 EPtot = -396252.7685 BOND = 1398.3440 ANGLE = 3649.3874 DIHED = 5439.1899 1-4 NB = 1806.3050 1-4 EEL = 24313.5051 VDWAALS = 51923.8501 EELEC = -484783.3499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 363730.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318013.4555 EKtot = 78000.7975 EPtot = -396014.2530 BOND = 1403.1207 ANGLE = 3645.0921 DIHED = 5408.3734 1-4 NB = 1797.7312 1-4 EEL = 24344.8832 VDWAALS = 52795.2887 EELEC = -485408.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7282E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 363731.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318012.1358 EKtot = 78087.3419 EPtot = -396099.4777 BOND = 1417.8046 ANGLE = 3730.1698 DIHED = 5399.9312 1-4 NB = 1761.8954 1-4 EEL = 24301.0779 VDWAALS = 51960.5596 EELEC = -484670.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 363732.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -318013.8774 EKtot = 78421.6344 EPtot = -396435.5119 BOND = 1363.7698 ANGLE = 3663.3771 DIHED = 5353.4461 1-4 NB = 1772.2101 1-4 EEL = 24357.3071 VDWAALS = 52501.9611 EELEC = -485447.5830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 363733.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318013.1756 EKtot = 78173.0920 EPtot = -396186.2676 BOND = 1363.7771 ANGLE = 3715.4220 DIHED = 5378.2448 1-4 NB = 1794.6747 1-4 EEL = 24286.0629 VDWAALS = 52683.5270 EELEC = -485407.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 363734.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318014.1317 EKtot = 78069.1084 EPtot = -396083.2401 BOND = 1368.3877 ANGLE = 3667.4719 DIHED = 5398.0775 1-4 NB = 1817.8241 1-4 EEL = 24238.0836 VDWAALS = 52073.3027 EELEC = -484646.3877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 363735.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318012.5364 EKtot = 78073.8002 EPtot = -396086.3366 BOND = 1379.1123 ANGLE = 3677.3524 DIHED = 5406.2292 1-4 NB = 1808.9623 1-4 EEL = 24427.8306 VDWAALS = 52598.7595 EELEC = -485384.5828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9493E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 363736.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318013.2083 EKtot = 77931.0507 EPtot = -395944.2589 BOND = 1346.6151 ANGLE = 3740.9988 DIHED = 5391.5990 1-4 NB = 1812.0641 1-4 EEL = 24307.0416 VDWAALS = 52142.9859 EELEC = -484685.5635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 363737.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318013.2756 EKtot = 78058.5956 EPtot = -396071.8712 BOND = 1394.6157 ANGLE = 3703.6449 DIHED = 5371.3314 1-4 NB = 1784.5759 1-4 EEL = 24257.5243 VDWAALS = 52532.3982 EELEC = -485115.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 363738.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -318013.4921 EKtot = 78478.7057 EPtot = -396492.1979 BOND = 1375.3594 ANGLE = 3709.7222 DIHED = 5374.2792 1-4 NB = 1821.2893 1-4 EEL = 24267.6193 VDWAALS = 52469.1402 EELEC = -485509.6075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4366E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 363739.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318013.1520 EKtot = 78038.2089 EPtot = -396051.3609 BOND = 1390.1459 ANGLE = 3697.9248 DIHED = 5348.6924 1-4 NB = 1816.0676 1-4 EEL = 24425.5274 VDWAALS = 52789.8925 EELEC = -485519.6116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2870E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 363740.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318012.2167 EKtot = 78106.0066 EPtot = -396118.2233 BOND = 1414.6294 ANGLE = 3667.9420 DIHED = 5422.3055 1-4 NB = 1775.8433 1-4 EEL = 24280.5376 VDWAALS = 52637.6679 EELEC = -485317.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6164E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 363741.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318012.1342 EKtot = 78246.5782 EPtot = -396258.7124 BOND = 1344.2756 ANGLE = 3744.7368 DIHED = 5342.5570 1-4 NB = 1790.9794 1-4 EEL = 24287.3633 VDWAALS = 52585.7384 EELEC = -485354.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9388E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 363742.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318013.6441 EKtot = 78221.4250 EPtot = -396235.0690 BOND = 1378.4972 ANGLE = 3656.4304 DIHED = 5356.0844 1-4 NB = 1777.6787 1-4 EEL = 24348.3828 VDWAALS = 52515.5803 EELEC = -485267.7227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 363743.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318012.1908 EKtot = 78063.4549 EPtot = -396075.6457 BOND = 1366.3253 ANGLE = 3641.5955 DIHED = 5379.2473 1-4 NB = 1802.8852 1-4 EEL = 24351.5406 VDWAALS = 51973.7947 EELEC = -484591.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 363744.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318013.8398 EKtot = 78040.6296 EPtot = -396054.4693 BOND = 1348.7936 ANGLE = 3781.1944 DIHED = 5379.0953 1-4 NB = 1789.7555 1-4 EEL = 24254.9679 VDWAALS = 52100.7227 EELEC = -484708.9987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 363745.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318013.5688 EKtot = 78292.9512 EPtot = -396306.5199 BOND = 1384.2065 ANGLE = 3723.4944 DIHED = 5414.5865 1-4 NB = 1776.6640 1-4 EEL = 24289.3192 VDWAALS = 51928.8980 EELEC = -484823.6886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 363746.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318013.1202 EKtot = 78348.0959 EPtot = -396361.2161 BOND = 1373.2520 ANGLE = 3717.8224 DIHED = 5364.8784 1-4 NB = 1778.4420 1-4 EEL = 24268.9370 VDWAALS = 52341.1157 EELEC = -485205.6635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 363747.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318014.0670 EKtot = 78271.6505 EPtot = -396285.7175 BOND = 1372.4917 ANGLE = 3660.0904 DIHED = 5403.3636 1-4 NB = 1816.2814 1-4 EEL = 24405.5653 VDWAALS = 52642.1175 EELEC = -485585.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 363748.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -318014.9518 EKtot = 78518.9185 EPtot = -396533.8704 BOND = 1381.6051 ANGLE = 3665.7823 DIHED = 5398.8756 1-4 NB = 1775.5759 1-4 EEL = 24316.1241 VDWAALS = 52814.7851 EELEC = -485886.6185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7746E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 363749.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318015.0822 EKtot = 78267.1658 EPtot = -396282.2480 BOND = 1384.5703 ANGLE = 3711.9016 DIHED = 5407.6094 1-4 NB = 1830.4278 1-4 EEL = 24350.9708 VDWAALS = 52085.0308 EELEC = -485052.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 363750.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318013.6899 EKtot = 78176.9850 EPtot = -396190.6749 BOND = 1385.3252 ANGLE = 3688.4292 DIHED = 5385.2653 1-4 NB = 1773.5607 1-4 EEL = 24271.5307 VDWAALS = 52250.9428 EELEC = -484945.7289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2912E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 363751.000 TEMP(K) = 300.49 PRESS = 0.0 Etot = -318012.0843 EKtot = 77824.6830 EPtot = -395836.7674 BOND = 1368.8813 ANGLE = 3700.5961 DIHED = 5373.6222 1-4 NB = 1800.2532 1-4 EEL = 24318.3766 VDWAALS = 52060.1009 EELEC = -484458.5978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 363752.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318012.8129 EKtot = 77862.0223 EPtot = -395874.8352 BOND = 1353.3560 ANGLE = 3783.7021 DIHED = 5402.9010 1-4 NB = 1807.9531 1-4 EEL = 24298.7072 VDWAALS = 52378.8927 EELEC = -484900.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5993E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 363753.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -318012.9812 EKtot = 77793.6179 EPtot = -395806.5991 BOND = 1366.4775 ANGLE = 3774.5905 DIHED = 5370.1115 1-4 NB = 1821.8789 1-4 EEL = 24310.9621 VDWAALS = 52496.6357 EELEC = -484947.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 363754.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318013.3127 EKtot = 78259.1840 EPtot = -396272.4967 BOND = 1416.1139 ANGLE = 3681.8832 DIHED = 5394.1724 1-4 NB = 1786.6601 1-4 EEL = 24353.6119 VDWAALS = 51904.2202 EELEC = -484809.1585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 363755.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318013.0991 EKtot = 78109.6713 EPtot = -396122.7704 BOND = 1417.4062 ANGLE = 3755.1164 DIHED = 5387.0135 1-4 NB = 1788.7064 1-4 EEL = 24363.4827 VDWAALS = 52209.5854 EELEC = -485044.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 363756.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318015.8388 EKtot = 78179.4203 EPtot = -396195.2591 BOND = 1332.0249 ANGLE = 3700.5885 DIHED = 5373.1094 1-4 NB = 1839.9927 1-4 EEL = 24302.8993 VDWAALS = 52663.5565 EELEC = -485407.4304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 363757.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318013.0941 EKtot = 78316.2539 EPtot = -396329.3480 BOND = 1419.8089 ANGLE = 3732.7100 DIHED = 5393.2995 1-4 NB = 1811.8068 1-4 EEL = 24295.1698 VDWAALS = 52862.5880 EELEC = -485844.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 363758.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318012.9145 EKtot = 78151.1270 EPtot = -396164.0415 BOND = 1374.8166 ANGLE = 3781.3778 DIHED = 5381.2965 1-4 NB = 1792.8058 1-4 EEL = 24283.4670 VDWAALS = 51898.3020 EELEC = -484676.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 363759.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318013.0146 EKtot = 78206.1725 EPtot = -396219.1871 BOND = 1368.2914 ANGLE = 3726.2529 DIHED = 5350.7691 1-4 NB = 1786.2260 1-4 EEL = 24311.7615 VDWAALS = 51770.5133 EELEC = -484533.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8981E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 363760.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318013.3013 EKtot = 78041.5717 EPtot = -396054.8730 BOND = 1394.0013 ANGLE = 3742.7729 DIHED = 5389.7048 1-4 NB = 1789.3727 1-4 EEL = 24339.6262 VDWAALS = 52511.8446 EELEC = -485222.1955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 363761.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318013.7869 EKtot = 78033.9905 EPtot = -396047.7774 BOND = 1399.1071 ANGLE = 3723.5158 DIHED = 5378.4479 1-4 NB = 1807.3383 1-4 EEL = 24369.7301 VDWAALS = 51699.2399 EELEC = -484425.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 363762.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318014.2214 EKtot = 78088.1583 EPtot = -396102.3797 BOND = 1412.8488 ANGLE = 3717.3673 DIHED = 5331.0278 1-4 NB = 1827.3256 1-4 EEL = 24412.0653 VDWAALS = 52097.5705 EELEC = -484900.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7593E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 363763.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318013.5836 EKtot = 78158.4563 EPtot = -396172.0399 BOND = 1467.3340 ANGLE = 3759.6243 DIHED = 5352.9344 1-4 NB = 1770.6257 1-4 EEL = 24267.2953 VDWAALS = 52752.0752 EELEC = -485541.9287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 363764.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318012.1078 EKtot = 77884.6901 EPtot = -395896.7978 BOND = 1425.8518 ANGLE = 3734.1708 DIHED = 5358.2113 1-4 NB = 1793.1884 1-4 EEL = 24341.0674 VDWAALS = 52138.6825 EELEC = -484687.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7107E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 363765.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318013.5568 EKtot = 78323.1011 EPtot = -396336.6579 BOND = 1448.0259 ANGLE = 3737.0506 DIHED = 5383.5727 1-4 NB = 1797.7187 1-4 EEL = 24304.9240 VDWAALS = 52688.9852 EELEC = -485696.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 363766.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318012.3687 EKtot = 78038.9046 EPtot = -396051.2732 BOND = 1402.9067 ANGLE = 3762.7185 DIHED = 5376.2648 1-4 NB = 1802.9162 1-4 EEL = 24345.2067 VDWAALS = 52074.9070 EELEC = -484816.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 363767.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318012.6582 EKtot = 77939.2353 EPtot = -395951.8935 BOND = 1419.0502 ANGLE = 3737.1970 DIHED = 5349.5791 1-4 NB = 1823.8525 1-4 EEL = 24337.6600 VDWAALS = 52125.4653 EELEC = -484744.6976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7580E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 363768.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318013.0375 EKtot = 78050.7206 EPtot = -396063.7581 BOND = 1423.4714 ANGLE = 3720.2503 DIHED = 5344.7890 1-4 NB = 1813.4052 1-4 EEL = 24357.6038 VDWAALS = 52265.1575 EELEC = -484988.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 363769.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318013.0882 EKtot = 78234.0774 EPtot = -396247.1657 BOND = 1399.3936 ANGLE = 3696.1457 DIHED = 5351.8699 1-4 NB = 1782.3784 1-4 EEL = 24373.3559 VDWAALS = 52337.4918 EELEC = -485187.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 363770.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -318014.4101 EKtot = 78563.7555 EPtot = -396578.1655 BOND = 1426.9390 ANGLE = 3678.4706 DIHED = 5355.3264 1-4 NB = 1809.2834 1-4 EEL = 24304.4886 VDWAALS = 52839.8826 EELEC = -485992.5562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 363771.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318013.5607 EKtot = 78234.6401 EPtot = -396248.2008 BOND = 1412.1659 ANGLE = 3676.3712 DIHED = 5368.1933 1-4 NB = 1853.6356 1-4 EEL = 24299.8713 VDWAALS = 52061.8880 EELEC = -484920.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 363772.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318013.3179 EKtot = 77947.8086 EPtot = -395961.1266 BOND = 1464.0358 ANGLE = 3683.7992 DIHED = 5359.0578 1-4 NB = 1759.9588 1-4 EEL = 24287.3437 VDWAALS = 52431.4984 EELEC = -484946.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 363773.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318014.9605 EKtot = 78370.0641 EPtot = -396385.0246 BOND = 1351.2125 ANGLE = 3681.7602 DIHED = 5343.5170 1-4 NB = 1798.1945 1-4 EEL = 24325.2439 VDWAALS = 52037.7055 EELEC = -484922.6580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 363774.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318013.7571 EKtot = 78099.2055 EPtot = -396112.9626 BOND = 1354.2130 ANGLE = 3717.7234 DIHED = 5369.1637 1-4 NB = 1803.2723 1-4 EEL = 24307.0605 VDWAALS = 52536.0031 EELEC = -485200.3987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6280E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 363775.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318013.3852 EKtot = 78116.1393 EPtot = -396129.5245 BOND = 1397.1005 ANGLE = 3677.1498 DIHED = 5412.8100 1-4 NB = 1810.5872 1-4 EEL = 24261.7361 VDWAALS = 51966.1872 EELEC = -484655.0952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6936E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 363776.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318011.4030 EKtot = 78048.4494 EPtot = -396059.8524 BOND = 1465.1402 ANGLE = 3733.4715 DIHED = 5393.8074 1-4 NB = 1768.4064 1-4 EEL = 24256.5077 VDWAALS = 52374.6101 EELEC = -485051.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 363777.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318012.5023 EKtot = 78335.4438 EPtot = -396347.9461 BOND = 1428.0791 ANGLE = 3681.8343 DIHED = 5388.5078 1-4 NB = 1770.3663 1-4 EEL = 24290.6104 VDWAALS = 52341.6079 EELEC = -485248.9519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 363778.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318013.7651 EKtot = 78365.2631 EPtot = -396379.0282 BOND = 1414.0621 ANGLE = 3729.7600 DIHED = 5355.0164 1-4 NB = 1766.3081 1-4 EEL = 24299.4371 VDWAALS = 52624.2551 EELEC = -485567.8671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 363779.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318014.5418 EKtot = 78192.4067 EPtot = -396206.9484 BOND = 1372.2981 ANGLE = 3671.2089 DIHED = 5377.5557 1-4 NB = 1802.6053 1-4 EEL = 24344.9515 VDWAALS = 52183.0004 EELEC = -484958.5683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 363780.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318012.6129 EKtot = 78311.9872 EPtot = -396324.6001 BOND = 1409.8879 ANGLE = 3729.3325 DIHED = 5373.1412 1-4 NB = 1811.5760 1-4 EEL = 24344.7810 VDWAALS = 52889.7283 EELEC = -485883.0470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 363781.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318013.8058 EKtot = 78288.1612 EPtot = -396301.9669 BOND = 1332.5190 ANGLE = 3758.1195 DIHED = 5385.2031 1-4 NB = 1794.3119 1-4 EEL = 24355.2765 VDWAALS = 52651.9918 EELEC = -485579.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 363782.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318012.2504 EKtot = 78085.2275 EPtot = -396097.4779 BOND = 1405.2581 ANGLE = 3764.3769 DIHED = 5399.6092 1-4 NB = 1799.0873 1-4 EEL = 24315.7131 VDWAALS = 52925.0625 EELEC = -485706.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 363783.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318013.8430 EKtot = 77898.0637 EPtot = -395911.9067 BOND = 1377.4105 ANGLE = 3706.7785 DIHED = 5382.6799 1-4 NB = 1799.6645 1-4 EEL = 24289.6479 VDWAALS = 52007.9438 EELEC = -484476.0318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 363784.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318014.4246 EKtot = 78146.9841 EPtot = -396161.4087 BOND = 1431.3535 ANGLE = 3709.4500 DIHED = 5374.5188 1-4 NB = 1780.2998 1-4 EEL = 24291.7823 VDWAALS = 52557.1547 EELEC = -485305.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 363785.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318011.2045 EKtot = 78029.9452 EPtot = -396041.1497 BOND = 1392.8450 ANGLE = 3762.9624 DIHED = 5381.1149 1-4 NB = 1801.0788 1-4 EEL = 24319.7152 VDWAALS = 52164.2455 EELEC = -484863.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6818E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 363786.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318014.2144 EKtot = 78241.5585 EPtot = -396255.7729 BOND = 1427.3346 ANGLE = 3667.9993 DIHED = 5395.7218 1-4 NB = 1794.4562 1-4 EEL = 24287.6670 VDWAALS = 52074.7444 EELEC = -484903.6964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3861E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 363787.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318013.6762 EKtot = 77778.5245 EPtot = -395792.2007 BOND = 1412.2037 ANGLE = 3680.5460 DIHED = 5394.4721 1-4 NB = 1801.7185 1-4 EEL = 24301.7846 VDWAALS = 52451.6893 EELEC = -484834.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 363788.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318012.3458 EKtot = 78157.4727 EPtot = -396169.8185 BOND = 1376.1211 ANGLE = 3809.1003 DIHED = 5351.8064 1-4 NB = 1798.3337 1-4 EEL = 24328.6131 VDWAALS = 52420.5969 EELEC = -485254.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 363789.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318013.4453 EKtot = 78078.7592 EPtot = -396092.2045 BOND = 1381.7867 ANGLE = 3659.7713 DIHED = 5398.4498 1-4 NB = 1789.0495 1-4 EEL = 24367.6277 VDWAALS = 52028.7227 EELEC = -484717.6122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 363790.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318014.0667 EKtot = 78433.5821 EPtot = -396447.6488 BOND = 1389.1455 ANGLE = 3749.2436 DIHED = 5364.6031 1-4 NB = 1772.6502 1-4 EEL = 24277.8250 VDWAALS = 52516.1580 EELEC = -485517.2741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 363791.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318014.2839 EKtot = 78076.1030 EPtot = -396090.3869 BOND = 1395.1055 ANGLE = 3646.5085 DIHED = 5391.9432 1-4 NB = 1778.7577 1-4 EEL = 24303.8743 VDWAALS = 52637.4948 EELEC = -485244.0708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 363792.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318012.0472 EKtot = 77885.5272 EPtot = -395897.5744 BOND = 1420.7172 ANGLE = 3686.3478 DIHED = 5366.0334 1-4 NB = 1817.1886 1-4 EEL = 24285.8860 VDWAALS = 52162.7609 EELEC = -484636.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 363793.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318012.1535 EKtot = 77993.2776 EPtot = -396005.4311 BOND = 1395.0766 ANGLE = 3690.4351 DIHED = 5416.8778 1-4 NB = 1809.4256 1-4 EEL = 24330.5462 VDWAALS = 52361.6771 EELEC = -485009.4695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 363794.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318012.2367 EKtot = 78117.8486 EPtot = -396130.0853 BOND = 1330.7333 ANGLE = 3717.2360 DIHED = 5394.9397 1-4 NB = 1798.6128 1-4 EEL = 24383.8516 VDWAALS = 52774.8932 EELEC = -485530.3519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 363795.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318011.7113 EKtot = 77972.5679 EPtot = -395984.2792 BOND = 1415.5368 ANGLE = 3747.8277 DIHED = 5373.5164 1-4 NB = 1775.2665 1-4 EEL = 24263.8658 VDWAALS = 52483.7149 EELEC = -485044.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 363796.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318013.6295 EKtot = 77953.2164 EPtot = -395966.8458 BOND = 1389.6101 ANGLE = 3729.1085 DIHED = 5388.2405 1-4 NB = 1751.7735 1-4 EEL = 24271.1397 VDWAALS = 52427.0563 EELEC = -484923.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 363797.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318012.6343 EKtot = 78097.7024 EPtot = -396110.3367 BOND = 1359.3837 ANGLE = 3727.3813 DIHED = 5359.3773 1-4 NB = 1800.6597 1-4 EEL = 24329.4186 VDWAALS = 52262.9842 EELEC = -484949.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 363798.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318014.1044 EKtot = 78204.2498 EPtot = -396218.3542 BOND = 1389.8538 ANGLE = 3637.1288 DIHED = 5373.0366 1-4 NB = 1834.5170 1-4 EEL = 24408.9289 VDWAALS = 52945.6044 EELEC = -485807.4237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 363799.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318013.4506 EKtot = 78343.8484 EPtot = -396357.2990 BOND = 1399.6287 ANGLE = 3689.5488 DIHED = 5378.0134 1-4 NB = 1764.9332 1-4 EEL = 24314.5829 VDWAALS = 52866.7298 EELEC = -485770.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 363800.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318012.4490 EKtot = 77918.0355 EPtot = -395930.4845 BOND = 1427.2769 ANGLE = 3640.6930 DIHED = 5368.7963 1-4 NB = 1792.5456 1-4 EEL = 24369.5087 VDWAALS = 52680.9319 EELEC = -485210.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5927E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 363800.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318013.4277 EKtot = 78146.3104 EPtot = -396159.7381 BOND = 1396.5477 ANGLE = 3712.7734 DIHED = 5380.4924 1-4 NB = 1792.9373 1-4 EEL = 24319.9311 VDWAALS = 52436.4246 EELEC = -485198.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 363800.000 TEMP(K) = 0.65 PRESS = 0.0 Etot = 1.0902 EKtot = 169.3532 EPtot = 169.6951 BOND = 31.1153 ANGLE = 44.9993 DIHED = 25.8101 1-4 NB = 17.9994 1-4 EEL = 49.4465 VDWAALS = 317.8013 EELEC = 392.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1620 Ewald error estimate: 0.4532E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9979.90 32.59 | Nonbond 19923.84 65.06 | Bond 3.89 0.01 | Angle 29.20 0.10 | Dihedral 115.96 0.38 | Shake 156.96 0.51 | RunMD 412.44 1.35 | Other 1.16 0.00 | ------------------------------ | Total 30623.35 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 892.76 2.92 | Build List 917.93 3.00 | --------------------------------- | Total 1810.69 5.91 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11351.37 37.07 | Exclude Masked 242.70 0.79 | Other 1204.41 3.93 | --------------------------------- | Total 12798.48 41.79 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 355.30 1.16 | Grid Charges 292.29 0.95 | Scalar Sum 1308.32 4.27 | Gradient Sum 462.62 1.51 | FFT 2839.19 9.27 | --------------------------------- | Total 5257.72 17.17 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.25 0.15 | Image Reassign 10.12 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.44 0.18 | Master Setup CPU time: 1.00 seconds | Master NonSetup CPU time: 32183.22 seconds | Master Total CPU time: 32184.23 seconds 8.94 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 32268 seconds | Master Total wall time: 32269 seconds 8.96 hours