------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/21/2009 at 18:44:22 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod247.out | INPCRD: 121_1XCK_chainA_apo_prod246.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod247.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod247.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, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &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 = 41.506 | New format PARM file being parsed. | Version = 1.000 Date = 04/07/08 Time = 13:13:41 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 81053 NTYPES = 16 NBONH = 77197 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 140830 NRES = 24930 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: 15 15 15 | Direct force subcell size = 6.7779 6.7779 6.7779 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 = 101.668 Box Y = 101.668 Box Z = 101.668 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 108 NFFT2 = 108 NFFT3 = 108 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 =242400.000 ps Number of triangulated 3-point waters found: 24406 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 2668127 | Integers 2680572 | Nonbonded Pairs Initial Allocation: 496196 | 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) = 242401.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195560.7987 EKtot = 49929.2014 EPtot = -245490.0001 BOND = 1402.3866 ANGLE = 3718.4035 DIHED = 5427.9367 1-4 NB = 1796.4645 1-4 EEL = 24395.7417 VDWAALS = 29747.1291 EELEC = -311978.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 242402.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195562.1231 EKtot = 50083.4440 EPtot = -245645.5670 BOND = 1409.9821 ANGLE = 3687.4835 DIHED = 5413.6742 1-4 NB = 1802.4993 1-4 EEL = 24388.7775 VDWAALS = 29675.2086 EELEC = -312023.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 242403.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195561.1184 EKtot = 49950.3221 EPtot = -245511.4405 BOND = 1399.1850 ANGLE = 3603.5465 DIHED = 5418.7773 1-4 NB = 1838.3240 1-4 EEL = 24467.1928 VDWAALS = 30275.5459 EELEC = -312514.0120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 242404.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195560.5741 EKtot = 49593.5037 EPtot = -245154.0778 BOND = 1373.8644 ANGLE = 3721.3864 DIHED = 5393.6596 1-4 NB = 1817.7468 1-4 EEL = 24420.4645 VDWAALS = 29549.3974 EELEC = -311430.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 242405.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195561.5937 EKtot = 50001.3311 EPtot = -245562.9248 BOND = 1353.3438 ANGLE = 3702.1586 DIHED = 5426.6026 1-4 NB = 1807.3401 1-4 EEL = 24485.7097 VDWAALS = 29793.0219 EELEC = -312131.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 242406.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195561.0471 EKtot = 49982.9634 EPtot = -245544.0106 BOND = 1465.4226 ANGLE = 3694.2631 DIHED = 5407.1473 1-4 NB = 1791.6093 1-4 EEL = 24389.1493 VDWAALS = 29837.7273 EELEC = -312129.3294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 242407.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195563.2324 EKtot = 49980.8431 EPtot = -245544.0755 BOND = 1415.0421 ANGLE = 3719.4819 DIHED = 5421.7203 1-4 NB = 1811.1747 1-4 EEL = 24446.8394 VDWAALS = 29591.8752 EELEC = -311950.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 242408.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195561.3225 EKtot = 50116.8441 EPtot = -245678.1666 BOND = 1386.2917 ANGLE = 3735.7534 DIHED = 5385.9079 1-4 NB = 1788.7814 1-4 EEL = 24379.6000 VDWAALS = 29827.7930 EELEC = -312182.2940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 242409.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195561.4577 EKtot = 49921.4808 EPtot = -245482.9385 BOND = 1404.2421 ANGLE = 3695.0588 DIHED = 5393.7574 1-4 NB = 1790.6969 1-4 EEL = 24425.3875 VDWAALS = 29911.7282 EELEC = -312103.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 242410.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195560.2112 EKtot = 49723.0897 EPtot = -245283.3009 BOND = 1432.6126 ANGLE = 3686.9783 DIHED = 5374.4320 1-4 NB = 1836.2441 1-4 EEL = 24451.6240 VDWAALS = 29903.6130 EELEC = -311968.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 242411.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195561.8497 EKtot = 49827.3655 EPtot = -245389.2152 BOND = 1416.1509 ANGLE = 3660.5351 DIHED = 5357.4339 1-4 NB = 1767.9661 1-4 EEL = 24418.3645 VDWAALS = 29942.0567 EELEC = -311951.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 242412.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195562.0056 EKtot = 49897.4875 EPtot = -245459.4931 BOND = 1375.5224 ANGLE = 3653.4280 DIHED = 5395.5815 1-4 NB = 1808.2292 1-4 EEL = 24441.0872 VDWAALS = 30005.0664 EELEC = -312138.4077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 242413.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195560.9664 EKtot = 49906.9900 EPtot = -245467.9564 BOND = 1416.1896 ANGLE = 3691.2870 DIHED = 5389.8668 1-4 NB = 1732.7289 1-4 EEL = 24464.7374 VDWAALS = 29672.3872 EELEC = -311835.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 242414.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195560.6000 EKtot = 50069.3578 EPtot = -245629.9578 BOND = 1448.2520 ANGLE = 3667.7586 DIHED = 5374.1099 1-4 NB = 1782.7939 1-4 EEL = 24409.1757 VDWAALS = 30215.2805 EELEC = -312527.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 242415.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195560.9491 EKtot = 49814.1786 EPtot = -245375.1278 BOND = 1353.9229 ANGLE = 3696.0693 DIHED = 5362.1404 1-4 NB = 1782.5851 1-4 EEL = 24449.7676 VDWAALS = 29786.0434 EELEC = -311805.6564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 242416.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195560.9478 EKtot = 49854.4130 EPtot = -245415.3608 BOND = 1417.5720 ANGLE = 3689.9793 DIHED = 5351.1147 1-4 NB = 1781.9685 1-4 EEL = 24399.8723 VDWAALS = 29956.3528 EELEC = -312012.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 242417.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195560.7439 EKtot = 49875.8589 EPtot = -245436.6027 BOND = 1372.9693 ANGLE = 3771.5803 DIHED = 5378.5787 1-4 NB = 1785.9437 1-4 EEL = 24461.8565 VDWAALS = 29908.1579 EELEC = -312115.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 242418.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195563.2932 EKtot = 49854.6160 EPtot = -245417.9091 BOND = 1364.9115 ANGLE = 3712.5586 DIHED = 5377.4108 1-4 NB = 1799.6421 1-4 EEL = 24333.4981 VDWAALS = 30070.1887 EELEC = -312076.1188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 242419.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195561.5358 EKtot = 49787.6420 EPtot = -245349.1778 BOND = 1434.1063 ANGLE = 3658.5436 DIHED = 5349.4665 1-4 NB = 1785.2455 1-4 EEL = 24438.3824 VDWAALS = 29758.2434 EELEC = -311773.1654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 242420.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195561.2143 EKtot = 49851.8902 EPtot = -245413.1045 BOND = 1423.2712 ANGLE = 3720.9732 DIHED = 5405.3805 1-4 NB = 1796.2353 1-4 EEL = 24469.8576 VDWAALS = 29944.6687 EELEC = -312173.4910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 242421.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195560.1631 EKtot = 49815.6737 EPtot = -245375.8369 BOND = 1384.5494 ANGLE = 3699.2124 DIHED = 5355.9791 1-4 NB = 1782.5379 1-4 EEL = 24457.6365 VDWAALS = 30000.4255 EELEC = -312056.1777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 242422.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195559.7910 EKtot = 49759.6363 EPtot = -245319.4273 BOND = 1411.0242 ANGLE = 3726.2366 DIHED = 5387.3256 1-4 NB = 1824.4384 1-4 EEL = 24440.2603 VDWAALS = 29982.5453 EELEC = -312091.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 242423.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195561.3699 EKtot = 49978.5126 EPtot = -245539.8825 BOND = 1438.8466 ANGLE = 3701.0239 DIHED = 5395.1090 1-4 NB = 1784.1369 1-4 EEL = 24339.8868 VDWAALS = 30009.7576 EELEC = -312208.6433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 242424.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195560.7021 EKtot = 49850.9981 EPtot = -245411.7002 BOND = 1375.8047 ANGLE = 3707.6942 DIHED = 5448.8304 1-4 NB = 1789.1623 1-4 EEL = 24380.8345 VDWAALS = 30074.4334 EELEC = -312188.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 242425.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195561.7291 EKtot = 49793.4224 EPtot = -245355.1515 BOND = 1387.1139 ANGLE = 3669.9667 DIHED = 5378.3917 1-4 NB = 1762.2639 1-4 EEL = 24415.3934 VDWAALS = 29791.8758 EELEC = -311760.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 242426.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195561.9315 EKtot = 50007.6406 EPtot = -245569.5722 BOND = 1409.9553 ANGLE = 3637.2292 DIHED = 5370.6136 1-4 NB = 1817.3565 1-4 EEL = 24432.7799 VDWAALS = 30077.8005 EELEC = -312315.3072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 242427.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195560.5316 EKtot = 49838.0366 EPtot = -245398.5681 BOND = 1454.5995 ANGLE = 3685.4065 DIHED = 5422.8044 1-4 NB = 1796.0693 1-4 EEL = 24451.1709 VDWAALS = 29763.6901 EELEC = -311972.3087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 242428.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195561.5314 EKtot = 49955.3001 EPtot = -245516.8316 BOND = 1404.7532 ANGLE = 3716.6802 DIHED = 5424.9285 1-4 NB = 1787.4503 1-4 EEL = 24363.3473 VDWAALS = 29586.3406 EELEC = -311800.3317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 242429.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195561.0370 EKtot = 49941.6502 EPtot = -245502.6871 BOND = 1368.9481 ANGLE = 3739.4154 DIHED = 5431.6219 1-4 NB = 1786.9289 1-4 EEL = 24407.8892 VDWAALS = 30087.1579 EELEC = -312324.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 242430.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195560.6509 EKtot = 49665.1302 EPtot = -245225.7812 BOND = 1331.5076 ANGLE = 3689.1549 DIHED = 5424.4873 1-4 NB = 1784.3150 1-4 EEL = 24455.6744 VDWAALS = 30163.1554 EELEC = -312074.0758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 242431.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195561.7369 EKtot = 49833.9207 EPtot = -245395.6576 BOND = 1348.5535 ANGLE = 3708.5472 DIHED = 5409.6297 1-4 NB = 1809.6066 1-4 EEL = 24471.9294 VDWAALS = 29873.1833 EELEC = -312017.1073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 242432.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195560.4907 EKtot = 49759.9278 EPtot = -245320.4185 BOND = 1376.3527 ANGLE = 3745.0491 DIHED = 5396.3622 1-4 NB = 1784.2340 1-4 EEL = 24459.5404 VDWAALS = 29922.5715 EELEC = -312004.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 242433.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195559.2904 EKtot = 49954.1520 EPtot = -245513.4423 BOND = 1382.2320 ANGLE = 3710.0740 DIHED = 5386.7950 1-4 NB = 1785.4978 1-4 EEL = 24430.1826 VDWAALS = 29770.1226 EELEC = -311978.3463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 242434.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195560.7932 EKtot = 50017.3176 EPtot = -245578.1108 BOND = 1418.3453 ANGLE = 3693.8361 DIHED = 5378.4621 1-4 NB = 1787.3690 1-4 EEL = 24416.7389 VDWAALS = 29893.9607 EELEC = -312166.8229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 242435.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195561.5895 EKtot = 49669.5331 EPtot = -245231.1227 BOND = 1422.7509 ANGLE = 3717.3806 DIHED = 5398.4438 1-4 NB = 1778.4321 1-4 EEL = 24359.9324 VDWAALS = 29697.4645 EELEC = -311605.5269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 242436.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195562.8187 EKtot = 50103.1497 EPtot = -245665.9684 BOND = 1388.3270 ANGLE = 3669.6709 DIHED = 5414.6517 1-4 NB = 1785.1688 1-4 EEL = 24457.4622 VDWAALS = 29936.2376 EELEC = -312317.4866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 242437.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195560.1482 EKtot = 49889.8528 EPtot = -245450.0010 BOND = 1361.6510 ANGLE = 3713.7299 DIHED = 5389.9710 1-4 NB = 1778.0371 1-4 EEL = 24412.5806 VDWAALS = 29841.4029 EELEC = -311947.3736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 242438.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195561.0009 EKtot = 49929.3128 EPtot = -245490.3137 BOND = 1413.1970 ANGLE = 3609.7099 DIHED = 5398.9970 1-4 NB = 1805.1842 1-4 EEL = 24465.6569 VDWAALS = 29625.4749 EELEC = -311808.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 242439.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195560.5059 EKtot = 49922.7769 EPtot = -245483.2828 BOND = 1361.7832 ANGLE = 3745.9224 DIHED = 5425.6705 1-4 NB = 1806.6730 1-4 EEL = 24390.8487 VDWAALS = 29693.6924 EELEC = -311907.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 242440.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195560.0956 EKtot = 50005.6090 EPtot = -245565.7046 BOND = 1427.4441 ANGLE = 3601.7239 DIHED = 5415.6008 1-4 NB = 1806.0860 1-4 EEL = 24391.6749 VDWAALS = 29835.6124 EELEC = -312043.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 242441.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195561.0489 EKtot = 50097.7734 EPtot = -245658.8223 BOND = 1348.0479 ANGLE = 3610.6175 DIHED = 5401.2291 1-4 NB = 1815.7859 1-4 EEL = 24452.8337 VDWAALS = 29860.8038 EELEC = -312148.1402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 242442.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195563.0693 EKtot = 50053.4908 EPtot = -245616.5602 BOND = 1378.7009 ANGLE = 3659.5195 DIHED = 5437.7694 1-4 NB = 1810.6537 1-4 EEL = 24343.1532 VDWAALS = 29996.2558 EELEC = -312242.6127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 242443.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195560.9246 EKtot = 49873.0101 EPtot = -245433.9347 BOND = 1393.6222 ANGLE = 3764.8733 DIHED = 5402.7107 1-4 NB = 1783.0979 1-4 EEL = 24309.7255 VDWAALS = 29596.6947 EELEC = -311684.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 242444.000 TEMP(K) = 304.70 PRESS = 0.0 Etot = -195560.7304 EKtot = 50243.5821 EPtot = -245804.3125 BOND = 1335.6898 ANGLE = 3703.0959 DIHED = 5396.4899 1-4 NB = 1767.2946 1-4 EEL = 24373.4008 VDWAALS = 29899.5094 EELEC = -312279.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 242445.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195560.0462 EKtot = 49761.2755 EPtot = -245321.3217 BOND = 1454.7625 ANGLE = 3660.5665 DIHED = 5389.2733 1-4 NB = 1794.6769 1-4 EEL = 24412.4544 VDWAALS = 29658.9659 EELEC = -311692.0212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 242446.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195559.1841 EKtot = 49853.3064 EPtot = -245412.4906 BOND = 1387.8694 ANGLE = 3759.4270 DIHED = 5444.8468 1-4 NB = 1795.5752 1-4 EEL = 24395.9280 VDWAALS = 30090.4559 EELEC = -312286.5928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 242447.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195559.5161 EKtot = 49911.8116 EPtot = -245471.3277 BOND = 1462.5249 ANGLE = 3672.9885 DIHED = 5446.2370 1-4 NB = 1764.8598 1-4 EEL = 24405.6888 VDWAALS = 29984.7924 EELEC = -312208.4191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 242448.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195560.6862 EKtot = 50050.4145 EPtot = -245611.1007 BOND = 1339.6132 ANGLE = 3718.8890 DIHED = 5439.5412 1-4 NB = 1795.2794 1-4 EEL = 24354.6070 VDWAALS = 29790.0990 EELEC = -312049.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 242449.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -195560.1417 EKtot = 50139.2482 EPtot = -245699.3900 BOND = 1335.0286 ANGLE = 3716.5505 DIHED = 5410.8753 1-4 NB = 1780.9619 1-4 EEL = 24414.8970 VDWAALS = 29847.9955 EELEC = -312205.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 242450.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195559.8257 EKtot = 50034.4389 EPtot = -245594.2646 BOND = 1391.8566 ANGLE = 3727.6631 DIHED = 5354.7745 1-4 NB = 1803.6161 1-4 EEL = 24323.8549 VDWAALS = 29893.8191 EELEC = -312089.8490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 242451.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195560.6788 EKtot = 49914.2054 EPtot = -245474.8842 BOND = 1413.2619 ANGLE = 3719.6602 DIHED = 5431.2080 1-4 NB = 1785.7974 1-4 EEL = 24374.4114 VDWAALS = 30186.5479 EELEC = -312385.7711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 242452.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195559.8126 EKtot = 49869.5021 EPtot = -245429.3147 BOND = 1354.3393 ANGLE = 3733.9438 DIHED = 5448.6641 1-4 NB = 1789.5451 1-4 EEL = 24405.2523 VDWAALS = 29921.7795 EELEC = -312082.8387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 242453.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195559.6912 EKtot = 49822.6613 EPtot = -245382.3525 BOND = 1411.3374 ANGLE = 3651.2820 DIHED = 5368.1709 1-4 NB = 1759.3906 1-4 EEL = 24375.0186 VDWAALS = 30251.0451 EELEC = -312198.5970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 242454.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195561.4581 EKtot = 49849.6797 EPtot = -245411.1378 BOND = 1336.0792 ANGLE = 3733.8249 DIHED = 5411.6688 1-4 NB = 1745.2364 1-4 EEL = 24357.0017 VDWAALS = 29383.0294 EELEC = -311377.9782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 242455.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195560.4078 EKtot = 50093.7343 EPtot = -245654.1421 BOND = 1392.2496 ANGLE = 3752.0862 DIHED = 5404.9272 1-4 NB = 1767.4963 1-4 EEL = 24354.8804 VDWAALS = 29837.2963 EELEC = -312163.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 242456.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195562.6502 EKtot = 49914.3793 EPtot = -245477.0295 BOND = 1391.8149 ANGLE = 3637.3248 DIHED = 5383.4534 1-4 NB = 1801.7616 1-4 EEL = 24456.9732 VDWAALS = 30178.9882 EELEC = -312327.3457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 242457.000 TEMP(K) = 304.38 PRESS = 0.0 Etot = -195562.1077 EKtot = 50190.4627 EPtot = -245752.5703 BOND = 1375.5211 ANGLE = 3660.6378 DIHED = 5379.7269 1-4 NB = 1815.2437 1-4 EEL = 24413.4396 VDWAALS = 29919.7158 EELEC = -312316.8554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 242458.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195559.1091 EKtot = 49830.9721 EPtot = -245390.0813 BOND = 1388.9994 ANGLE = 3724.3121 DIHED = 5387.1705 1-4 NB = 1769.6882 1-4 EEL = 24400.0790 VDWAALS = 29682.7764 EELEC = -311743.1069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 242459.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195559.7151 EKtot = 49871.5795 EPtot = -245431.2945 BOND = 1439.4357 ANGLE = 3643.7368 DIHED = 5419.2789 1-4 NB = 1797.2758 1-4 EEL = 24396.3598 VDWAALS = 30039.1258 EELEC = -312166.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 242460.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195559.7580 EKtot = 49850.4606 EPtot = -245410.2187 BOND = 1371.7626 ANGLE = 3709.0343 DIHED = 5429.8881 1-4 NB = 1802.7890 1-4 EEL = 24345.4769 VDWAALS = 29797.0959 EELEC = -311866.2656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 242461.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195560.0339 EKtot = 49859.9689 EPtot = -245420.0028 BOND = 1407.2154 ANGLE = 3683.3250 DIHED = 5399.2596 1-4 NB = 1823.6977 1-4 EEL = 24461.4792 VDWAALS = 29944.4081 EELEC = -312139.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 242462.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195560.9255 EKtot = 50010.8013 EPtot = -245571.7268 BOND = 1422.2765 ANGLE = 3635.4298 DIHED = 5409.1612 1-4 NB = 1762.7402 1-4 EEL = 24354.2982 VDWAALS = 29880.4515 EELEC = -312036.0842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 242463.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195561.1667 EKtot = 49999.5224 EPtot = -245560.6891 BOND = 1351.1901 ANGLE = 3614.3189 DIHED = 5445.1404 1-4 NB = 1831.3089 1-4 EEL = 24482.3080 VDWAALS = 29855.6910 EELEC = -312140.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 242464.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195559.5212 EKtot = 49832.4196 EPtot = -245391.9409 BOND = 1416.2830 ANGLE = 3708.4654 DIHED = 5396.6275 1-4 NB = 1781.5847 1-4 EEL = 24448.3992 VDWAALS = 29630.9474 EELEC = -311774.2481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 242465.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195562.9311 EKtot = 49969.8799 EPtot = -245532.8110 BOND = 1365.1971 ANGLE = 3656.0636 DIHED = 5417.1120 1-4 NB = 1828.2650 1-4 EEL = 24410.9939 VDWAALS = 30305.8182 EELEC = -312516.2610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 242466.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195561.5773 EKtot = 49913.4081 EPtot = -245474.9854 BOND = 1355.8660 ANGLE = 3685.5356 DIHED = 5416.5957 1-4 NB = 1779.5368 1-4 EEL = 24388.2411 VDWAALS = 30096.9440 EELEC = -312197.7046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 242467.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195560.3025 EKtot = 50003.6857 EPtot = -245563.9882 BOND = 1329.6807 ANGLE = 3669.7700 DIHED = 5360.3674 1-4 NB = 1786.5488 1-4 EEL = 24365.8996 VDWAALS = 29961.1116 EELEC = -312037.3663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 242468.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195560.8618 EKtot = 49737.2524 EPtot = -245298.1142 BOND = 1392.0526 ANGLE = 3687.4243 DIHED = 5322.7260 1-4 NB = 1770.0782 1-4 EEL = 24387.9663 VDWAALS = 29310.2860 EELEC = -311168.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 242469.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195561.5919 EKtot = 50003.6910 EPtot = -245565.2829 BOND = 1351.3077 ANGLE = 3626.7777 DIHED = 5371.0739 1-4 NB = 1799.1272 1-4 EEL = 24453.4437 VDWAALS = 29826.9846 EELEC = -311993.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 242470.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195560.8666 EKtot = 50029.6145 EPtot = -245590.4811 BOND = 1353.5121 ANGLE = 3696.1617 DIHED = 5355.3473 1-4 NB = 1783.4997 1-4 EEL = 24395.8342 VDWAALS = 29955.4086 EELEC = -312130.2449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 242471.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195560.1952 EKtot = 49925.5049 EPtot = -245485.7001 BOND = 1375.4046 ANGLE = 3683.7710 DIHED = 5413.6323 1-4 NB = 1789.5533 1-4 EEL = 24330.5153 VDWAALS = 29810.3310 EELEC = -311888.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 242472.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195561.4483 EKtot = 49966.9089 EPtot = -245528.3572 BOND = 1387.8848 ANGLE = 3663.7367 DIHED = 5386.3716 1-4 NB = 1807.9439 1-4 EEL = 24398.8614 VDWAALS = 29864.0333 EELEC = -312037.1889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 242473.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195559.0004 EKtot = 49776.4667 EPtot = -245335.4672 BOND = 1413.5919 ANGLE = 3639.9513 DIHED = 5371.9844 1-4 NB = 1791.1635 1-4 EEL = 24416.6725 VDWAALS = 29961.9812 EELEC = -311930.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 242474.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195561.1589 EKtot = 50079.8918 EPtot = -245641.0507 BOND = 1352.7996 ANGLE = 3672.9267 DIHED = 5379.3407 1-4 NB = 1777.1056 1-4 EEL = 24400.6724 VDWAALS = 29957.6001 EELEC = -312181.4957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 242475.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195561.9201 EKtot = 49863.9830 EPtot = -245425.9031 BOND = 1374.7892 ANGLE = 3662.6719 DIHED = 5397.3675 1-4 NB = 1809.5127 1-4 EEL = 24370.8492 VDWAALS = 29646.4277 EELEC = -311687.5213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 242476.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195560.1066 EKtot = 49692.5421 EPtot = -245252.6487 BOND = 1353.6543 ANGLE = 3678.9256 DIHED = 5413.9090 1-4 NB = 1797.9806 1-4 EEL = 24401.6730 VDWAALS = 29881.7208 EELEC = -311780.5121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 242477.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -195560.3217 EKtot = 49616.5054 EPtot = -245176.8271 BOND = 1423.8702 ANGLE = 3686.4125 DIHED = 5367.7077 1-4 NB = 1783.3764 1-4 EEL = 24452.0778 VDWAALS = 29870.3739 EELEC = -311760.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 242478.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195561.0617 EKtot = 50018.7940 EPtot = -245579.8557 BOND = 1427.9354 ANGLE = 3670.3050 DIHED = 5381.8011 1-4 NB = 1759.5402 1-4 EEL = 24345.5776 VDWAALS = 29715.1284 EELEC = -311880.1434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 242479.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195562.1277 EKtot = 50167.6977 EPtot = -245729.8254 BOND = 1338.4701 ANGLE = 3674.8907 DIHED = 5410.2958 1-4 NB = 1819.5175 1-4 EEL = 24460.0637 VDWAALS = 29672.0334 EELEC = -312105.0966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 242480.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -195562.3096 EKtot = 50172.8805 EPtot = -245735.1901 BOND = 1388.4143 ANGLE = 3666.5384 DIHED = 5384.7410 1-4 NB = 1755.1187 1-4 EEL = 24425.5055 VDWAALS = 30173.1484 EELEC = -312528.6564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 242481.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195560.5441 EKtot = 50058.4630 EPtot = -245619.0071 BOND = 1382.5377 ANGLE = 3620.1835 DIHED = 5383.3834 1-4 NB = 1759.3115 1-4 EEL = 24367.2627 VDWAALS = 29823.5596 EELEC = -311955.2454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 242482.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195561.1921 EKtot = 49858.5531 EPtot = -245419.7453 BOND = 1364.6051 ANGLE = 3704.5427 DIHED = 5421.4957 1-4 NB = 1806.8476 1-4 EEL = 24420.1410 VDWAALS = 29849.3826 EELEC = -311986.7599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 242483.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -195560.2568 EKtot = 49554.8730 EPtot = -245115.1298 BOND = 1380.5086 ANGLE = 3637.7218 DIHED = 5393.1433 1-4 NB = 1780.8081 1-4 EEL = 24300.1482 VDWAALS = 29940.2819 EELEC = -311547.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 242484.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195560.1849 EKtot = 49830.1425 EPtot = -245390.3274 BOND = 1415.9761 ANGLE = 3667.2136 DIHED = 5416.9814 1-4 NB = 1778.5250 1-4 EEL = 24440.1880 VDWAALS = 29956.8652 EELEC = -312066.0766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 242485.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195560.2596 EKtot = 49962.4980 EPtot = -245522.7575 BOND = 1368.6098 ANGLE = 3705.3923 DIHED = 5414.4101 1-4 NB = 1811.1686 1-4 EEL = 24422.7735 VDWAALS = 30228.2060 EELEC = -312473.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 242486.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195562.2067 EKtot = 49924.4130 EPtot = -245486.6197 BOND = 1341.4961 ANGLE = 3674.6406 DIHED = 5390.8730 1-4 NB = 1781.3505 1-4 EEL = 24443.5716 VDWAALS = 30186.7312 EELEC = -312305.2827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3089E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 242487.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195562.4212 EKtot = 49934.5948 EPtot = -245497.0160 BOND = 1323.7876 ANGLE = 3728.0065 DIHED = 5439.3060 1-4 NB = 1810.6140 1-4 EEL = 24470.1753 VDWAALS = 30259.1646 EELEC = -312528.0700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 242488.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195560.7113 EKtot = 50093.7376 EPtot = -245654.4490 BOND = 1406.8914 ANGLE = 3683.1028 DIHED = 5419.7619 1-4 NB = 1791.1862 1-4 EEL = 24366.5294 VDWAALS = 29981.6346 EELEC = -312303.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 242489.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -195560.8083 EKtot = 49546.0268 EPtot = -245106.8351 BOND = 1373.7367 ANGLE = 3749.5875 DIHED = 5454.0810 1-4 NB = 1794.8497 1-4 EEL = 24370.5295 VDWAALS = 29763.5295 EELEC = -311613.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 242490.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -195561.8006 EKtot = 49634.4165 EPtot = -245196.2172 BOND = 1407.2366 ANGLE = 3675.3697 DIHED = 5457.9550 1-4 NB = 1790.0006 1-4 EEL = 24425.2220 VDWAALS = 29836.8156 EELEC = -311788.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 242491.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -195561.1662 EKtot = 49639.9707 EPtot = -245201.1368 BOND = 1339.6027 ANGLE = 3747.7793 DIHED = 5418.4858 1-4 NB = 1813.1486 1-4 EEL = 24439.0411 VDWAALS = 29495.5586 EELEC = -311454.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 242492.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195561.3149 EKtot = 50026.0896 EPtot = -245587.4045 BOND = 1363.3228 ANGLE = 3619.6016 DIHED = 5412.1254 1-4 NB = 1786.1108 1-4 EEL = 24401.0426 VDWAALS = 29451.7689 EELEC = -311621.3767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 242493.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195559.7855 EKtot = 49687.7167 EPtot = -245247.5022 BOND = 1418.3605 ANGLE = 3701.9579 DIHED = 5381.3326 1-4 NB = 1810.9834 1-4 EEL = 24410.6049 VDWAALS = 29812.1720 EELEC = -311782.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 242494.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195559.9867 EKtot = 49939.0797 EPtot = -245499.0664 BOND = 1407.3571 ANGLE = 3664.7824 DIHED = 5376.8071 1-4 NB = 1786.8705 1-4 EEL = 24479.0368 VDWAALS = 29609.7036 EELEC = -311823.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 242495.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195559.9908 EKtot = 49967.3013 EPtot = -245527.2921 BOND = 1412.2516 ANGLE = 3686.3360 DIHED = 5392.9371 1-4 NB = 1825.8673 1-4 EEL = 24385.1603 VDWAALS = 30173.3490 EELEC = -312403.1934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 242496.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195560.6127 EKtot = 49649.7408 EPtot = -245210.3535 BOND = 1384.8392 ANGLE = 3742.0380 DIHED = 5436.2284 1-4 NB = 1794.3752 1-4 EEL = 24357.1459 VDWAALS = 29574.6635 EELEC = -311499.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 242497.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -195560.1178 EKtot = 50142.8767 EPtot = -245702.9945 BOND = 1423.6234 ANGLE = 3763.3893 DIHED = 5388.2673 1-4 NB = 1762.1792 1-4 EEL = 24450.2674 VDWAALS = 30090.9062 EELEC = -312581.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 242498.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -195559.0836 EKtot = 49514.3757 EPtot = -245073.4593 BOND = 1460.8497 ANGLE = 3737.5270 DIHED = 5362.1011 1-4 NB = 1787.1417 1-4 EEL = 24434.9114 VDWAALS = 29862.5233 EELEC = -311718.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 242499.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195560.6362 EKtot = 49852.2729 EPtot = -245412.9091 BOND = 1372.8178 ANGLE = 3809.5044 DIHED = 5394.5362 1-4 NB = 1762.4481 1-4 EEL = 24316.0357 VDWAALS = 29976.3711 EELEC = -312044.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 242500.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195561.3984 EKtot = 49818.6529 EPtot = -245380.0514 BOND = 1425.7128 ANGLE = 3695.9018 DIHED = 5381.8721 1-4 NB = 1811.5705 1-4 EEL = 24435.9999 VDWAALS = 30199.4977 EELEC = -312330.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 242501.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195560.3427 EKtot = 49919.3150 EPtot = -245479.6577 BOND = 1397.6357 ANGLE = 3698.0131 DIHED = 5365.8987 1-4 NB = 1796.5719 1-4 EEL = 24437.4926 VDWAALS = 29526.9888 EELEC = -311702.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 242502.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195560.6118 EKtot = 50123.2575 EPtot = -245683.8693 BOND = 1391.5672 ANGLE = 3640.8974 DIHED = 5384.8789 1-4 NB = 1823.4700 1-4 EEL = 24410.1150 VDWAALS = 29631.3150 EELEC = -311966.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 242503.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195561.3245 EKtot = 49795.5967 EPtot = -245356.9212 BOND = 1325.9117 ANGLE = 3749.1373 DIHED = 5389.2142 1-4 NB = 1840.4017 1-4 EEL = 24500.1453 VDWAALS = 30016.0190 EELEC = -312177.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 242504.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195559.7920 EKtot = 49921.3167 EPtot = -245481.1087 BOND = 1466.8910 ANGLE = 3792.0841 DIHED = 5385.5558 1-4 NB = 1788.9697 1-4 EEL = 24440.0239 VDWAALS = 30009.6615 EELEC = -312364.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 242505.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195559.7616 EKtot = 49991.8077 EPtot = -245551.5693 BOND = 1445.7181 ANGLE = 3714.3739 DIHED = 5413.6869 1-4 NB = 1787.3469 1-4 EEL = 24401.7270 VDWAALS = 30015.4548 EELEC = -312329.8769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 242506.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195561.9464 EKtot = 49922.2188 EPtot = -245484.1652 BOND = 1381.2772 ANGLE = 3755.5968 DIHED = 5385.5044 1-4 NB = 1804.6361 1-4 EEL = 24448.6141 VDWAALS = 29739.6601 EELEC = -311999.4539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 242507.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195560.1654 EKtot = 50024.5010 EPtot = -245584.6663 BOND = 1351.9880 ANGLE = 3777.4892 DIHED = 5420.8504 1-4 NB = 1803.6870 1-4 EEL = 24376.7913 VDWAALS = 29980.2907 EELEC = -312295.7629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 242508.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195557.2194 EKtot = 49792.0091 EPtot = -245349.2286 BOND = 1393.7196 ANGLE = 3743.1736 DIHED = 5403.5838 1-4 NB = 1777.7232 1-4 EEL = 24424.6141 VDWAALS = 29879.0435 EELEC = -311971.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 242509.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195559.7972 EKtot = 50102.3235 EPtot = -245662.1207 BOND = 1397.3801 ANGLE = 3688.9639 DIHED = 5415.0961 1-4 NB = 1806.2679 1-4 EEL = 24420.3099 VDWAALS = 29425.3326 EELEC = -311815.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 242510.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195560.8215 EKtot = 49965.2527 EPtot = -245526.0742 BOND = 1371.4067 ANGLE = 3662.6175 DIHED = 5385.1470 1-4 NB = 1815.4713 1-4 EEL = 24419.1753 VDWAALS = 29637.3129 EELEC = -311817.2049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 242511.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195560.8918 EKtot = 50043.2051 EPtot = -245604.0969 BOND = 1367.3509 ANGLE = 3761.9440 DIHED = 5407.5496 1-4 NB = 1810.5507 1-4 EEL = 24438.3845 VDWAALS = 29848.8666 EELEC = -312238.7431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 242512.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195559.1937 EKtot = 49911.8452 EPtot = -245471.0389 BOND = 1422.6565 ANGLE = 3706.1778 DIHED = 5403.3459 1-4 NB = 1811.7837 1-4 EEL = 24414.9198 VDWAALS = 30165.2858 EELEC = -312395.2084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 242513.000 TEMP(K) = 304.45 PRESS = 0.0 Etot = -195560.5936 EKtot = 50201.9213 EPtot = -245762.5149 BOND = 1411.5129 ANGLE = 3709.2792 DIHED = 5395.4320 1-4 NB = 1803.9848 1-4 EEL = 24412.2994 VDWAALS = 30051.3272 EELEC = -312546.3504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 242514.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195561.5458 EKtot = 49943.8138 EPtot = -245505.3595 BOND = 1401.8541 ANGLE = 3770.2585 DIHED = 5423.6803 1-4 NB = 1809.0602 1-4 EEL = 24415.1812 VDWAALS = 30102.0925 EELEC = -312427.4863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 242515.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195560.0085 EKtot = 49850.5840 EPtot = -245410.5925 BOND = 1405.3834 ANGLE = 3743.4113 DIHED = 5383.4556 1-4 NB = 1794.5140 1-4 EEL = 24444.0913 VDWAALS = 29863.3458 EELEC = -312044.7940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 242516.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195560.8027 EKtot = 49878.4072 EPtot = -245439.2099 BOND = 1386.9603 ANGLE = 3683.4331 DIHED = 5411.4326 1-4 NB = 1808.2833 1-4 EEL = 24471.0692 VDWAALS = 29441.4779 EELEC = -311641.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 242517.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195560.7482 EKtot = 49736.8051 EPtot = -245297.5532 BOND = 1394.5876 ANGLE = 3656.7265 DIHED = 5379.1099 1-4 NB = 1822.8055 1-4 EEL = 24443.6618 VDWAALS = 29475.1679 EELEC = -311469.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 242518.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195561.2366 EKtot = 49864.0357 EPtot = -245425.2723 BOND = 1445.7403 ANGLE = 3727.0705 DIHED = 5422.8822 1-4 NB = 1788.6810 1-4 EEL = 24395.4737 VDWAALS = 29855.9779 EELEC = -312061.0980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 242519.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -195561.0069 EKtot = 50209.5130 EPtot = -245770.5199 BOND = 1390.8984 ANGLE = 3670.6157 DIHED = 5420.1397 1-4 NB = 1769.2502 1-4 EEL = 24434.7658 VDWAALS = 30103.5460 EELEC = -312559.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 242520.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195559.8234 EKtot = 49893.9516 EPtot = -245453.7750 BOND = 1385.5487 ANGLE = 3764.8917 DIHED = 5421.2354 1-4 NB = 1791.0628 1-4 EEL = 24403.2317 VDWAALS = 29860.9387 EELEC = -312080.6841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 242521.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195560.9401 EKtot = 49867.5305 EPtot = -245428.4706 BOND = 1421.9210 ANGLE = 3710.5797 DIHED = 5429.3696 1-4 NB = 1763.5671 1-4 EEL = 24350.7518 VDWAALS = 30137.3522 EELEC = -312242.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 242522.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195560.1328 EKtot = 49740.3348 EPtot = -245300.4675 BOND = 1350.5559 ANGLE = 3711.5456 DIHED = 5371.2198 1-4 NB = 1773.2301 1-4 EEL = 24379.8360 VDWAALS = 30102.3762 EELEC = -311989.2311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 242523.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195560.0771 EKtot = 49695.3546 EPtot = -245255.4317 BOND = 1388.8251 ANGLE = 3728.3737 DIHED = 5353.1070 1-4 NB = 1789.6029 1-4 EEL = 24436.9295 VDWAALS = 29867.9918 EELEC = -311820.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 242524.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195560.4068 EKtot = 50036.2209 EPtot = -245596.6277 BOND = 1395.8075 ANGLE = 3629.3359 DIHED = 5375.1686 1-4 NB = 1816.9605 1-4 EEL = 24413.0738 VDWAALS = 30321.9838 EELEC = -312548.9578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 242525.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195560.4211 EKtot = 49853.2764 EPtot = -245413.6975 BOND = 1389.3879 ANGLE = 3654.0296 DIHED = 5430.9276 1-4 NB = 1786.9339 1-4 EEL = 24376.6460 VDWAALS = 29969.4467 EELEC = -312021.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 242526.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195559.7927 EKtot = 49752.7361 EPtot = -245312.5289 BOND = 1423.4694 ANGLE = 3746.0728 DIHED = 5393.9801 1-4 NB = 1761.9126 1-4 EEL = 24366.8328 VDWAALS = 29914.2085 EELEC = -311919.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 242527.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195559.8820 EKtot = 49976.0646 EPtot = -245535.9465 BOND = 1396.6826 ANGLE = 3733.5108 DIHED = 5381.8827 1-4 NB = 1796.7328 1-4 EEL = 24420.5805 VDWAALS = 30060.2305 EELEC = -312325.5665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 242528.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195559.4942 EKtot = 49802.5461 EPtot = -245362.0403 BOND = 1458.7440 ANGLE = 3695.9634 DIHED = 5422.6763 1-4 NB = 1774.0268 1-4 EEL = 24322.7296 VDWAALS = 30120.0385 EELEC = -312156.2189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 242529.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195559.8759 EKtot = 49928.5509 EPtot = -245488.4268 BOND = 1431.6308 ANGLE = 3776.6924 DIHED = 5390.7401 1-4 NB = 1773.0582 1-4 EEL = 24378.9485 VDWAALS = 29762.2439 EELEC = -312001.7407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 242530.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195559.8294 EKtot = 49844.6105 EPtot = -245404.4399 BOND = 1398.4891 ANGLE = 3706.1262 DIHED = 5437.9750 1-4 NB = 1804.5338 1-4 EEL = 24330.1123 VDWAALS = 29676.9133 EELEC = -311758.5897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 242531.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195560.3551 EKtot = 49961.9106 EPtot = -245522.2657 BOND = 1458.9717 ANGLE = 3641.2205 DIHED = 5349.4027 1-4 NB = 1798.8608 1-4 EEL = 24452.7828 VDWAALS = 29453.6397 EELEC = -311677.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 242532.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195561.3908 EKtot = 49978.1722 EPtot = -245539.5630 BOND = 1447.9446 ANGLE = 3662.7478 DIHED = 5364.0604 1-4 NB = 1785.3730 1-4 EEL = 24376.9127 VDWAALS = 30072.1409 EELEC = -312248.7424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 242533.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195561.6500 EKtot = 49988.5090 EPtot = -245550.1590 BOND = 1370.2539 ANGLE = 3677.1508 DIHED = 5380.4868 1-4 NB = 1794.3025 1-4 EEL = 24483.9298 VDWAALS = 29742.4427 EELEC = -311998.7255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 242534.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195561.8056 EKtot = 49780.6842 EPtot = -245342.4898 BOND = 1397.6295 ANGLE = 3719.9032 DIHED = 5394.9087 1-4 NB = 1789.9656 1-4 EEL = 24368.6605 VDWAALS = 29919.3599 EELEC = -311932.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 242535.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195559.8473 EKtot = 49828.1123 EPtot = -245387.9596 BOND = 1386.1527 ANGLE = 3741.3886 DIHED = 5427.4789 1-4 NB = 1789.2014 1-4 EEL = 24407.3779 VDWAALS = 30042.2122 EELEC = -312181.7713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 242536.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -195559.7660 EKtot = 49592.1345 EPtot = -245151.9005 BOND = 1434.3971 ANGLE = 3735.7052 DIHED = 5373.6227 1-4 NB = 1775.3955 1-4 EEL = 24453.0732 VDWAALS = 29860.9482 EELEC = -311785.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 242537.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195559.9655 EKtot = 49663.4047 EPtot = -245223.3701 BOND = 1415.3998 ANGLE = 3769.8910 DIHED = 5373.3027 1-4 NB = 1798.4857 1-4 EEL = 24379.1135 VDWAALS = 29758.3203 EELEC = -311717.8832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 242538.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195560.5493 EKtot = 49889.3324 EPtot = -245449.8817 BOND = 1419.8144 ANGLE = 3748.4144 DIHED = 5392.7596 1-4 NB = 1783.8204 1-4 EEL = 24458.8572 VDWAALS = 29775.4557 EELEC = -312029.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 242539.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195561.8808 EKtot = 49893.9223 EPtot = -245455.8031 BOND = 1370.1457 ANGLE = 3791.0632 DIHED = 5398.1930 1-4 NB = 1764.7584 1-4 EEL = 24390.1553 VDWAALS = 29859.9916 EELEC = -312030.1103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 242540.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195560.8098 EKtot = 49968.8722 EPtot = -245529.6820 BOND = 1454.2955 ANGLE = 3686.6187 DIHED = 5399.1299 1-4 NB = 1764.4223 1-4 EEL = 24440.7743 VDWAALS = 29976.8467 EELEC = -312251.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 242541.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195559.9751 EKtot = 49857.6589 EPtot = -245417.6340 BOND = 1319.4835 ANGLE = 3822.2042 DIHED = 5342.4554 1-4 NB = 1801.8090 1-4 EEL = 24491.2167 VDWAALS = 29752.2863 EELEC = -311947.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 242542.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195559.1725 EKtot = 49755.7150 EPtot = -245314.8875 BOND = 1375.2528 ANGLE = 3762.4889 DIHED = 5362.1324 1-4 NB = 1795.3083 1-4 EEL = 24427.1192 VDWAALS = 30096.0855 EELEC = -312133.2746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 242543.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195561.4814 EKtot = 50065.2797 EPtot = -245626.7611 BOND = 1394.2324 ANGLE = 3763.3870 DIHED = 5365.8446 1-4 NB = 1758.4134 1-4 EEL = 24318.5058 VDWAALS = 29638.0877 EELEC = -311865.2319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 242544.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195560.5677 EKtot = 49679.5283 EPtot = -245240.0960 BOND = 1375.3731 ANGLE = 3744.6664 DIHED = 5403.8118 1-4 NB = 1850.0085 1-4 EEL = 24502.5335 VDWAALS = 30184.7725 EELEC = -312301.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 242545.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195560.3840 EKtot = 49767.9899 EPtot = -245328.3739 BOND = 1407.9783 ANGLE = 3701.5818 DIHED = 5396.5116 1-4 NB = 1781.6068 1-4 EEL = 24390.6104 VDWAALS = 29781.6576 EELEC = -311788.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 242546.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195560.3275 EKtot = 49881.1532 EPtot = -245441.4807 BOND = 1366.7292 ANGLE = 3729.4454 DIHED = 5398.2030 1-4 NB = 1774.0920 1-4 EEL = 24453.1203 VDWAALS = 30099.8290 EELEC = -312262.8996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 242547.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195560.0448 EKtot = 49890.2149 EPtot = -245450.2597 BOND = 1385.8031 ANGLE = 3673.8520 DIHED = 5416.0322 1-4 NB = 1799.5862 1-4 EEL = 24420.4073 VDWAALS = 30090.0012 EELEC = -312235.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 242548.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195559.7918 EKtot = 49867.6126 EPtot = -245427.4044 BOND = 1383.6093 ANGLE = 3646.0973 DIHED = 5425.4903 1-4 NB = 1795.3839 1-4 EEL = 24427.1282 VDWAALS = 29858.4937 EELEC = -311963.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 242549.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195559.6819 EKtot = 50104.6924 EPtot = -245664.3743 BOND = 1381.2222 ANGLE = 3716.0396 DIHED = 5403.1000 1-4 NB = 1790.5774 1-4 EEL = 24422.4429 VDWAALS = 30127.8862 EELEC = -312505.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 242550.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195559.9539 EKtot = 49973.2087 EPtot = -245533.1627 BOND = 1399.9574 ANGLE = 3777.7178 DIHED = 5369.2073 1-4 NB = 1791.3778 1-4 EEL = 24401.9969 VDWAALS = 30376.1774 EELEC = -312649.5972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 242551.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195559.9758 EKtot = 49825.7668 EPtot = -245385.7426 BOND = 1368.6077 ANGLE = 3756.2107 DIHED = 5378.1262 1-4 NB = 1789.6731 1-4 EEL = 24425.4421 VDWAALS = 29901.5647 EELEC = -312005.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 242552.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195560.0152 EKtot = 49830.2257 EPtot = -245390.2409 BOND = 1440.1325 ANGLE = 3708.8430 DIHED = 5349.5444 1-4 NB = 1787.4566 1-4 EEL = 24349.9068 VDWAALS = 29419.1011 EELEC = -311445.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 242553.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195559.3560 EKtot = 49773.9567 EPtot = -245333.3127 BOND = 1418.9627 ANGLE = 3652.0975 DIHED = 5379.8294 1-4 NB = 1796.3100 1-4 EEL = 24388.9917 VDWAALS = 29754.1150 EELEC = -311723.6190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 242554.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195560.5519 EKtot = 49698.7950 EPtot = -245259.3468 BOND = 1401.6565 ANGLE = 3662.8878 DIHED = 5415.2922 1-4 NB = 1761.7727 1-4 EEL = 24350.3667 VDWAALS = 29958.1382 EELEC = -311809.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 242555.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195561.0479 EKtot = 49908.7599 EPtot = -245469.8079 BOND = 1410.9482 ANGLE = 3684.4639 DIHED = 5381.8574 1-4 NB = 1810.5959 1-4 EEL = 24413.5532 VDWAALS = 29756.1899 EELEC = -311927.4164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 242556.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195561.2410 EKtot = 49670.2465 EPtot = -245231.4876 BOND = 1400.3819 ANGLE = 3727.3132 DIHED = 5387.6700 1-4 NB = 1803.0209 1-4 EEL = 24418.7957 VDWAALS = 29428.4022 EELEC = -311397.0716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 242557.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195560.9260 EKtot = 50035.1396 EPtot = -245596.0655 BOND = 1447.8928 ANGLE = 3728.6145 DIHED = 5429.4586 1-4 NB = 1769.7087 1-4 EEL = 24452.1424 VDWAALS = 29854.8622 EELEC = -312278.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 242558.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195560.9848 EKtot = 50036.7674 EPtot = -245597.7523 BOND = 1393.4852 ANGLE = 3714.4978 DIHED = 5387.7073 1-4 NB = 1822.6737 1-4 EEL = 24377.6494 VDWAALS = 29849.6516 EELEC = -312143.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 242559.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195560.2766 EKtot = 49801.1925 EPtot = -245361.4691 BOND = 1423.1699 ANGLE = 3730.5368 DIHED = 5380.3731 1-4 NB = 1819.7659 1-4 EEL = 24486.9447 VDWAALS = 29952.2320 EELEC = -312154.4915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 242560.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195558.7677 EKtot = 49803.1857 EPtot = -245361.9535 BOND = 1385.6989 ANGLE = 3715.1000 DIHED = 5399.5849 1-4 NB = 1784.4848 1-4 EEL = 24387.7479 VDWAALS = 30116.4867 EELEC = -312151.0568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 242561.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195560.2975 EKtot = 49874.3290 EPtot = -245434.6265 BOND = 1378.0444 ANGLE = 3690.6874 DIHED = 5413.8574 1-4 NB = 1770.9788 1-4 EEL = 24386.3558 VDWAALS = 29505.1172 EELEC = -311579.6674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 242562.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195559.7761 EKtot = 49703.2879 EPtot = -245263.0641 BOND = 1423.6658 ANGLE = 3707.0874 DIHED = 5402.0681 1-4 NB = 1771.2316 1-4 EEL = 24406.3927 VDWAALS = 30143.9797 EELEC = -312117.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 242563.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195560.7528 EKtot = 50047.8739 EPtot = -245608.6267 BOND = 1386.3382 ANGLE = 3714.1279 DIHED = 5430.4971 1-4 NB = 1789.6936 1-4 EEL = 24427.4704 VDWAALS = 29802.3469 EELEC = -312159.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 242564.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195560.1608 EKtot = 49826.0426 EPtot = -245386.2034 BOND = 1367.5571 ANGLE = 3706.2771 DIHED = 5392.2847 1-4 NB = 1804.8417 1-4 EEL = 24466.5318 VDWAALS = 30080.8600 EELEC = -312204.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 242565.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195561.1642 EKtot = 50100.7419 EPtot = -245661.9061 BOND = 1388.4855 ANGLE = 3731.9475 DIHED = 5394.3459 1-4 NB = 1805.5537 1-4 EEL = 24448.5167 VDWAALS = 30150.1860 EELEC = -312580.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 242566.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195560.6207 EKtot = 49914.3419 EPtot = -245474.9626 BOND = 1367.3881 ANGLE = 3703.2224 DIHED = 5399.6085 1-4 NB = 1829.6197 1-4 EEL = 24445.3515 VDWAALS = 29876.8668 EELEC = -312097.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 242567.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195559.9779 EKtot = 49874.5203 EPtot = -245434.4982 BOND = 1415.0979 ANGLE = 3782.5340 DIHED = 5387.4464 1-4 NB = 1795.0957 1-4 EEL = 24394.9658 VDWAALS = 30297.9895 EELEC = -312507.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 242568.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195560.3769 EKtot = 50018.5441 EPtot = -245578.9209 BOND = 1419.2862 ANGLE = 3719.3397 DIHED = 5379.4570 1-4 NB = 1789.0592 1-4 EEL = 24403.0328 VDWAALS = 29995.7520 EELEC = -312284.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 242569.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195560.2147 EKtot = 50138.6677 EPtot = -245698.8825 BOND = 1355.4350 ANGLE = 3674.6522 DIHED = 5430.5387 1-4 NB = 1780.7047 1-4 EEL = 24485.0720 VDWAALS = 29404.7317 EELEC = -311830.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 242570.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195559.7884 EKtot = 49929.6595 EPtot = -245489.4479 BOND = 1415.6372 ANGLE = 3704.0071 DIHED = 5389.3608 1-4 NB = 1790.9148 1-4 EEL = 24399.8182 VDWAALS = 30283.4873 EELEC = -312472.6733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 242571.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195560.4470 EKtot = 50088.6844 EPtot = -245649.1314 BOND = 1381.5003 ANGLE = 3797.4862 DIHED = 5396.7194 1-4 NB = 1796.1507 1-4 EEL = 24407.6639 VDWAALS = 29780.3184 EELEC = -312208.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 242572.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -195559.5970 EKtot = 50169.2778 EPtot = -245728.8748 BOND = 1431.9127 ANGLE = 3771.0671 DIHED = 5413.6677 1-4 NB = 1769.4347 1-4 EEL = 24450.7999 VDWAALS = 29743.5495 EELEC = -312309.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 242573.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195560.0133 EKtot = 49751.2451 EPtot = -245311.2584 BOND = 1417.7015 ANGLE = 3718.2360 DIHED = 5384.9740 1-4 NB = 1793.9229 1-4 EEL = 24474.5720 VDWAALS = 29755.5647 EELEC = -311856.2296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 242574.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195559.9260 EKtot = 49872.8687 EPtot = -245432.7946 BOND = 1367.3186 ANGLE = 3650.3103 DIHED = 5419.3924 1-4 NB = 1792.4737 1-4 EEL = 24447.6052 VDWAALS = 29724.5380 EELEC = -311834.4328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 242575.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195559.8153 EKtot = 49700.9363 EPtot = -245260.7516 BOND = 1361.9055 ANGLE = 3737.7427 DIHED = 5379.1379 1-4 NB = 1808.4149 1-4 EEL = 24453.9751 VDWAALS = 29822.0260 EELEC = -311823.9537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 242576.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195559.5485 EKtot = 49903.3997 EPtot = -245462.9481 BOND = 1390.4967 ANGLE = 3656.4309 DIHED = 5363.9667 1-4 NB = 1786.1873 1-4 EEL = 24378.0096 VDWAALS = 29844.4313 EELEC = -311882.4706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 242577.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195558.3397 EKtot = 49907.3923 EPtot = -245465.7319 BOND = 1422.6785 ANGLE = 3762.3397 DIHED = 5341.0986 1-4 NB = 1793.6844 1-4 EEL = 24398.3049 VDWAALS = 30087.8483 EELEC = -312271.6863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 242578.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195561.3161 EKtot = 49971.3405 EPtot = -245532.6566 BOND = 1399.6700 ANGLE = 3714.9192 DIHED = 5387.1194 1-4 NB = 1803.8563 1-4 EEL = 24462.3224 VDWAALS = 30252.6993 EELEC = -312553.2431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 242579.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195559.2460 EKtot = 49849.5963 EPtot = -245408.8423 BOND = 1409.8033 ANGLE = 3699.1115 DIHED = 5433.4348 1-4 NB = 1796.0754 1-4 EEL = 24414.8506 VDWAALS = 30159.0384 EELEC = -312321.1564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 242580.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195560.2803 EKtot = 49929.6018 EPtot = -245489.8821 BOND = 1392.2618 ANGLE = 3685.0287 DIHED = 5383.5197 1-4 NB = 1793.4575 1-4 EEL = 24468.1460 VDWAALS = 30203.5443 EELEC = -312415.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 242581.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195558.6409 EKtot = 49748.0159 EPtot = -245306.6568 BOND = 1397.7289 ANGLE = 3673.7840 DIHED = 5400.3322 1-4 NB = 1803.5992 1-4 EEL = 24395.4270 VDWAALS = 30112.8062 EELEC = -312090.3342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 242582.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195560.7246 EKtot = 50055.7656 EPtot = -245616.4902 BOND = 1394.6946 ANGLE = 3718.9696 DIHED = 5390.3457 1-4 NB = 1773.2270 1-4 EEL = 24432.9326 VDWAALS = 30608.8051 EELEC = -312935.4648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 242583.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195559.8828 EKtot = 49894.4104 EPtot = -245454.2932 BOND = 1474.5666 ANGLE = 3671.3123 DIHED = 5383.6717 1-4 NB = 1787.5735 1-4 EEL = 24406.6594 VDWAALS = 29562.7979 EELEC = -311740.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 242584.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195560.9407 EKtot = 49671.4888 EPtot = -245232.4295 BOND = 1371.3665 ANGLE = 3718.9766 DIHED = 5435.6237 1-4 NB = 1793.5031 1-4 EEL = 24415.4497 VDWAALS = 29754.9933 EELEC = -311722.3424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 242585.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195559.9569 EKtot = 50005.8101 EPtot = -245565.7671 BOND = 1384.9669 ANGLE = 3771.1181 DIHED = 5394.6948 1-4 NB = 1790.5016 1-4 EEL = 24428.4175 VDWAALS = 30251.0739 EELEC = -312586.5398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 242586.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195559.9124 EKtot = 49670.6195 EPtot = -245230.5319 BOND = 1390.6514 ANGLE = 3757.3526 DIHED = 5386.6056 1-4 NB = 1749.5699 1-4 EEL = 24386.6404 VDWAALS = 30067.5222 EELEC = -311968.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 242587.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195560.4285 EKtot = 49903.4560 EPtot = -245463.8845 BOND = 1375.2262 ANGLE = 3760.8629 DIHED = 5424.5871 1-4 NB = 1777.2451 1-4 EEL = 24385.3662 VDWAALS = 29492.8316 EELEC = -311680.0036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 242588.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195559.5004 EKtot = 49918.6018 EPtot = -245478.1022 BOND = 1448.4727 ANGLE = 3724.6112 DIHED = 5424.1766 1-4 NB = 1754.4065 1-4 EEL = 24416.2891 VDWAALS = 29944.2952 EELEC = -312190.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 242589.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195559.6471 EKtot = 50135.6548 EPtot = -245695.3019 BOND = 1432.7538 ANGLE = 3669.8774 DIHED = 5427.2830 1-4 NB = 1791.1326 1-4 EEL = 24487.1407 VDWAALS = 29808.6304 EELEC = -312312.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 242590.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195559.4423 EKtot = 49792.9119 EPtot = -245352.3543 BOND = 1417.3536 ANGLE = 3770.8252 DIHED = 5412.2877 1-4 NB = 1813.2981 1-4 EEL = 24478.2927 VDWAALS = 29643.8695 EELEC = -311888.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 242591.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195560.6779 EKtot = 50025.2566 EPtot = -245585.9345 BOND = 1392.2776 ANGLE = 3725.5534 DIHED = 5431.4248 1-4 NB = 1806.0540 1-4 EEL = 24515.0096 VDWAALS = 30024.7374 EELEC = -312480.9914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 242592.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195561.1764 EKtot = 49799.3525 EPtot = -245360.5290 BOND = 1383.3415 ANGLE = 3763.7367 DIHED = 5433.9024 1-4 NB = 1789.8216 1-4 EEL = 24413.1586 VDWAALS = 29894.2962 EELEC = -312038.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 242593.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195560.7126 EKtot = 49805.8861 EPtot = -245366.5987 BOND = 1410.0828 ANGLE = 3710.4747 DIHED = 5367.6294 1-4 NB = 1788.4371 1-4 EEL = 24416.9471 VDWAALS = 29572.7911 EELEC = -311632.9609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 242594.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195559.5528 EKtot = 49965.4482 EPtot = -245525.0011 BOND = 1432.3626 ANGLE = 3759.2743 DIHED = 5426.9599 1-4 NB = 1788.0362 1-4 EEL = 24420.2834 VDWAALS = 30118.3828 EELEC = -312470.3002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 242595.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195558.9123 EKtot = 49891.7372 EPtot = -245450.6494 BOND = 1417.6812 ANGLE = 3809.4270 DIHED = 5381.0616 1-4 NB = 1789.9463 1-4 EEL = 24373.1149 VDWAALS = 29770.2708 EELEC = -311992.1511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 242596.000 TEMP(K) = 306.07 PRESS = 0.0 Etot = -195562.5321 EKtot = 50469.1221 EPtot = -246031.6541 BOND = 1424.7378 ANGLE = 3708.1953 DIHED = 5402.6677 1-4 NB = 1779.6992 1-4 EEL = 24434.2531 VDWAALS = 30089.5942 EELEC = -312870.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 242597.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195559.8791 EKtot = 49889.8110 EPtot = -245449.6900 BOND = 1400.7428 ANGLE = 3775.5096 DIHED = 5369.7830 1-4 NB = 1815.2661 1-4 EEL = 24429.5131 VDWAALS = 29553.6083 EELEC = -311794.1130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 242598.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195559.7579 EKtot = 49763.9197 EPtot = -245323.6776 BOND = 1476.2034 ANGLE = 3765.4676 DIHED = 5401.3760 1-4 NB = 1790.2057 1-4 EEL = 24416.0200 VDWAALS = 29930.8403 EELEC = -312103.7906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 242599.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195560.4734 EKtot = 49878.6745 EPtot = -245439.1479 BOND = 1422.0260 ANGLE = 3788.7956 DIHED = 5421.3762 1-4 NB = 1793.3585 1-4 EEL = 24444.5110 VDWAALS = 29926.4960 EELEC = -312235.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 242600.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195560.4929 EKtot = 49849.4901 EPtot = -245409.9830 BOND = 1365.4210 ANGLE = 3740.9609 DIHED = 5433.1665 1-4 NB = 1812.0831 1-4 EEL = 24408.7188 VDWAALS = 30023.8447 EELEC = -312194.1780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 242601.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195561.9680 EKtot = 50109.3957 EPtot = -245671.3637 BOND = 1453.6965 ANGLE = 3769.1167 DIHED = 5411.4738 1-4 NB = 1727.3936 1-4 EEL = 24377.7423 VDWAALS = 30228.9276 EELEC = -312639.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 242602.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195561.7104 EKtot = 49899.3920 EPtot = -245461.1024 BOND = 1443.3515 ANGLE = 3783.7997 DIHED = 5364.2421 1-4 NB = 1752.2629 1-4 EEL = 24383.0562 VDWAALS = 30108.7456 EELEC = -312296.5604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 242603.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195561.9561 EKtot = 49723.1449 EPtot = -245285.1010 BOND = 1416.8065 ANGLE = 3763.5969 DIHED = 5364.4211 1-4 NB = 1757.4342 1-4 EEL = 24385.2279 VDWAALS = 29753.5452 EELEC = -311726.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 242604.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195559.4050 EKtot = 49983.6849 EPtot = -245543.0899 BOND = 1421.5728 ANGLE = 3759.3513 DIHED = 5398.8574 1-4 NB = 1797.3867 1-4 EEL = 24354.8907 VDWAALS = 29405.9756 EELEC = -311681.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 242605.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195559.5950 EKtot = 49917.8660 EPtot = -245477.4611 BOND = 1403.9924 ANGLE = 3735.2167 DIHED = 5398.1104 1-4 NB = 1788.6252 1-4 EEL = 24386.1370 VDWAALS = 29822.3925 EELEC = -312011.9353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 242606.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195562.0961 EKtot = 49926.8074 EPtot = -245488.9036 BOND = 1432.9446 ANGLE = 3649.2896 DIHED = 5387.1036 1-4 NB = 1782.3509 1-4 EEL = 24415.0314 VDWAALS = 29918.1392 EELEC = -312073.7629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 242607.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195558.9182 EKtot = 49812.4759 EPtot = -245371.3941 BOND = 1369.4951 ANGLE = 3662.1814 DIHED = 5385.1947 1-4 NB = 1796.4008 1-4 EEL = 24538.7336 VDWAALS = 29713.8270 EELEC = -311837.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 242608.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195560.9480 EKtot = 49892.0012 EPtot = -245452.9492 BOND = 1404.5436 ANGLE = 3655.0497 DIHED = 5356.1138 1-4 NB = 1796.2339 1-4 EEL = 24413.1465 VDWAALS = 29292.5801 EELEC = -311370.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 242609.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195560.3501 EKtot = 50016.4086 EPtot = -245576.7587 BOND = 1391.1692 ANGLE = 3711.6854 DIHED = 5393.9682 1-4 NB = 1785.3262 1-4 EEL = 24452.7056 VDWAALS = 29438.8046 EELEC = -311750.4178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 242610.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195560.2358 EKtot = 49858.9514 EPtot = -245419.1872 BOND = 1356.1498 ANGLE = 3661.3157 DIHED = 5402.7504 1-4 NB = 1776.0869 1-4 EEL = 24438.5952 VDWAALS = 30115.5927 EELEC = -312169.6779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 242611.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195561.4589 EKtot = 49927.2523 EPtot = -245488.7112 BOND = 1382.4953 ANGLE = 3627.0700 DIHED = 5394.3421 1-4 NB = 1803.6932 1-4 EEL = 24416.3220 VDWAALS = 29761.6582 EELEC = -311874.2920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 242612.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195558.4288 EKtot = 49740.4702 EPtot = -245298.8990 BOND = 1389.3573 ANGLE = 3655.1118 DIHED = 5380.0750 1-4 NB = 1803.7576 1-4 EEL = 24397.6146 VDWAALS = 29896.9161 EELEC = -311821.7314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 242613.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195559.6770 EKtot = 50015.4581 EPtot = -245575.1352 BOND = 1406.5971 ANGLE = 3663.4360 DIHED = 5375.1090 1-4 NB = 1793.8828 1-4 EEL = 24493.4960 VDWAALS = 29890.4287 EELEC = -312198.0848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 242614.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195558.6111 EKtot = 49883.2624 EPtot = -245441.8735 BOND = 1382.4365 ANGLE = 3727.7826 DIHED = 5395.7392 1-4 NB = 1775.1425 1-4 EEL = 24463.3044 VDWAALS = 30287.5302 EELEC = -312473.8090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 242615.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195560.1915 EKtot = 49863.3990 EPtot = -245423.5905 BOND = 1390.6932 ANGLE = 3622.7403 DIHED = 5399.6844 1-4 NB = 1810.9885 1-4 EEL = 24439.1691 VDWAALS = 29852.8334 EELEC = -311939.6994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 242616.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195559.2547 EKtot = 49950.9800 EPtot = -245510.2347 BOND = 1426.6619 ANGLE = 3648.5605 DIHED = 5374.6745 1-4 NB = 1791.1694 1-4 EEL = 24433.9112 VDWAALS = 30039.4779 EELEC = -312224.6902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 242617.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195558.8364 EKtot = 49743.2247 EPtot = -245302.0611 BOND = 1489.1878 ANGLE = 3585.8858 DIHED = 5372.3346 1-4 NB = 1784.3287 1-4 EEL = 24445.1423 VDWAALS = 29862.1149 EELEC = -311841.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 242618.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195559.6853 EKtot = 49850.9136 EPtot = -245410.5989 BOND = 1379.7418 ANGLE = 3698.1051 DIHED = 5402.4663 1-4 NB = 1780.4380 1-4 EEL = 24429.0483 VDWAALS = 29688.5600 EELEC = -311788.9584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 242619.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195557.9867 EKtot = 49765.1148 EPtot = -245323.1015 BOND = 1423.2658 ANGLE = 3659.3650 DIHED = 5401.4063 1-4 NB = 1785.4460 1-4 EEL = 24371.3037 VDWAALS = 30036.3697 EELEC = -312000.2581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 242620.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195559.7026 EKtot = 49888.4345 EPtot = -245448.1371 BOND = 1418.4032 ANGLE = 3693.4820 DIHED = 5372.8156 1-4 NB = 1774.3765 1-4 EEL = 24405.7453 VDWAALS = 30179.1488 EELEC = -312292.1085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 242621.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195559.8425 EKtot = 49907.7871 EPtot = -245467.6296 BOND = 1383.4505 ANGLE = 3741.0759 DIHED = 5382.5397 1-4 NB = 1800.3802 1-4 EEL = 24417.9554 VDWAALS = 29635.1426 EELEC = -311828.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 242622.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195559.8654 EKtot = 49699.2385 EPtot = -245259.1039 BOND = 1428.8338 ANGLE = 3631.2130 DIHED = 5375.2630 1-4 NB = 1837.0739 1-4 EEL = 24515.4076 VDWAALS = 29826.0926 EELEC = -311872.9877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 242623.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195558.5380 EKtot = 50024.2112 EPtot = -245582.7491 BOND = 1329.8877 ANGLE = 3669.9064 DIHED = 5414.6250 1-4 NB = 1806.4576 1-4 EEL = 24479.0456 VDWAALS = 30450.5318 EELEC = -312733.2033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 242624.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195558.0985 EKtot = 49857.9786 EPtot = -245416.0771 BOND = 1429.3242 ANGLE = 3750.3550 DIHED = 5379.6101 1-4 NB = 1792.3384 1-4 EEL = 24370.5158 VDWAALS = 30006.8763 EELEC = -312145.0969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 242625.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195559.3192 EKtot = 49892.8335 EPtot = -245452.1527 BOND = 1455.9209 ANGLE = 3660.4272 DIHED = 5397.6165 1-4 NB = 1797.5678 1-4 EEL = 24431.9072 VDWAALS = 29692.6221 EELEC = -311888.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 242626.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195559.3914 EKtot = 49986.7258 EPtot = -245546.1171 BOND = 1385.1690 ANGLE = 3653.0480 DIHED = 5370.6113 1-4 NB = 1811.5755 1-4 EEL = 24397.9801 VDWAALS = 30018.8485 EELEC = -312183.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 242627.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195559.1399 EKtot = 49811.4041 EPtot = -245370.5440 BOND = 1376.7881 ANGLE = 3694.3287 DIHED = 5404.2486 1-4 NB = 1764.7568 1-4 EEL = 24397.0850 VDWAALS = 29705.0048 EELEC = -311712.7561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 242628.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195560.0838 EKtot = 50108.8858 EPtot = -245668.9695 BOND = 1378.0567 ANGLE = 3715.9249 DIHED = 5406.1015 1-4 NB = 1787.1276 1-4 EEL = 24400.9947 VDWAALS = 29644.1143 EELEC = -312001.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 242629.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195559.5451 EKtot = 49981.4267 EPtot = -245540.9718 BOND = 1429.9267 ANGLE = 3687.3932 DIHED = 5392.1012 1-4 NB = 1767.3468 1-4 EEL = 24398.8061 VDWAALS = 29926.1386 EELEC = -312142.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 242630.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195561.0342 EKtot = 49799.3100 EPtot = -245360.3442 BOND = 1383.6437 ANGLE = 3709.3217 DIHED = 5380.9771 1-4 NB = 1766.0664 1-4 EEL = 24431.2951 VDWAALS = 29712.3912 EELEC = -311744.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 242631.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195559.6859 EKtot = 49784.7163 EPtot = -245344.4022 BOND = 1399.6609 ANGLE = 3658.6361 DIHED = 5409.2140 1-4 NB = 1770.3411 1-4 EEL = 24426.6655 VDWAALS = 29453.4340 EELEC = -311462.3539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 242632.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195559.3385 EKtot = 49991.3011 EPtot = -245550.6397 BOND = 1342.5867 ANGLE = 3711.0317 DIHED = 5404.3086 1-4 NB = 1789.2656 1-4 EEL = 24310.6031 VDWAALS = 29632.5502 EELEC = -311740.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 242633.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195559.1256 EKtot = 49876.7905 EPtot = -245435.9161 BOND = 1330.9117 ANGLE = 3671.1491 DIHED = 5390.9259 1-4 NB = 1800.8950 1-4 EEL = 24437.2040 VDWAALS = 29888.2883 EELEC = -311955.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 242634.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195559.7966 EKtot = 50016.8824 EPtot = -245576.6791 BOND = 1363.7258 ANGLE = 3724.6076 DIHED = 5412.7877 1-4 NB = 1772.5580 1-4 EEL = 24300.6694 VDWAALS = 29980.8088 EELEC = -312131.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 242635.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195559.3996 EKtot = 49874.2845 EPtot = -245433.6841 BOND = 1361.8538 ANGLE = 3673.3746 DIHED = 5414.8446 1-4 NB = 1778.5933 1-4 EEL = 24354.8723 VDWAALS = 30071.9571 EELEC = -312089.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 242636.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195559.8715 EKtot = 49908.2921 EPtot = -245468.1636 BOND = 1390.2483 ANGLE = 3707.2311 DIHED = 5350.5761 1-4 NB = 1785.2150 1-4 EEL = 24396.7756 VDWAALS = 30167.8498 EELEC = -312266.0595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 242637.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195559.8531 EKtot = 49737.5574 EPtot = -245297.4104 BOND = 1388.9991 ANGLE = 3680.8752 DIHED = 5360.9544 1-4 NB = 1804.6345 1-4 EEL = 24502.6065 VDWAALS = 29771.6920 EELEC = -311807.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 242638.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195560.2732 EKtot = 50094.2268 EPtot = -245654.5000 BOND = 1366.4296 ANGLE = 3738.0857 DIHED = 5406.5687 1-4 NB = 1814.4264 1-4 EEL = 24388.1983 VDWAALS = 29803.6068 EELEC = -312171.8156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 242639.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195560.8967 EKtot = 50000.2882 EPtot = -245561.1849 BOND = 1399.1685 ANGLE = 3710.3396 DIHED = 5399.4143 1-4 NB = 1794.5446 1-4 EEL = 24367.5651 VDWAALS = 29997.9232 EELEC = -312230.1402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 242640.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195560.2016 EKtot = 50039.3320 EPtot = -245599.5336 BOND = 1430.8150 ANGLE = 3701.8240 DIHED = 5412.6953 1-4 NB = 1772.4261 1-4 EEL = 24380.0867 VDWAALS = 29998.2525 EELEC = -312295.6331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 242641.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195561.2971 EKtot = 49789.7142 EPtot = -245351.0112 BOND = 1404.2018 ANGLE = 3653.6432 DIHED = 5394.9163 1-4 NB = 1796.3136 1-4 EEL = 24409.3026 VDWAALS = 30020.3554 EELEC = -312029.7441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 242642.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -195559.4733 EKtot = 49627.6671 EPtot = -245187.1404 BOND = 1417.9753 ANGLE = 3707.9865 DIHED = 5395.3304 1-4 NB = 1778.3334 1-4 EEL = 24368.2889 VDWAALS = 29515.9318 EELEC = -311370.9869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 242643.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195559.2802 EKtot = 49826.5174 EPtot = -245385.7976 BOND = 1438.2424 ANGLE = 3731.1999 DIHED = 5400.3177 1-4 NB = 1779.0960 1-4 EEL = 24398.6063 VDWAALS = 29539.8189 EELEC = -311673.0788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 242644.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195561.4208 EKtot = 50096.1946 EPtot = -245657.6154 BOND = 1363.3107 ANGLE = 3767.1910 DIHED = 5389.1750 1-4 NB = 1812.3528 1-4 EEL = 24379.3423 VDWAALS = 30197.0759 EELEC = -312566.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 242645.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195561.1918 EKtot = 49937.0189 EPtot = -245498.2106 BOND = 1399.5721 ANGLE = 3749.2003 DIHED = 5389.0620 1-4 NB = 1789.5735 1-4 EEL = 24387.0263 VDWAALS = 29935.1527 EELEC = -312147.7975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 242646.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195559.5669 EKtot = 50107.8905 EPtot = -245667.4574 BOND = 1409.9715 ANGLE = 3691.9105 DIHED = 5399.6647 1-4 NB = 1807.8180 1-4 EEL = 24414.0333 VDWAALS = 29471.5463 EELEC = -311862.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 242647.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195559.5269 EKtot = 49871.2727 EPtot = -245430.7996 BOND = 1381.9988 ANGLE = 3715.6318 DIHED = 5387.3656 1-4 NB = 1818.6199 1-4 EEL = 24406.9871 VDWAALS = 30312.7445 EELEC = -312454.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 242648.000 TEMP(K) = 304.44 PRESS = 0.0 Etot = -195560.9229 EKtot = 50201.7232 EPtot = -245762.6461 BOND = 1371.3046 ANGLE = 3691.8174 DIHED = 5398.6579 1-4 NB = 1815.6359 1-4 EEL = 24410.1630 VDWAALS = 29874.0145 EELEC = -312324.2393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 242649.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195560.2782 EKtot = 49985.8057 EPtot = -245546.0839 BOND = 1375.8386 ANGLE = 3744.3970 DIHED = 5396.7978 1-4 NB = 1800.9104 1-4 EEL = 24469.0394 VDWAALS = 30278.8225 EELEC = -312611.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 242650.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195559.9207 EKtot = 49837.5131 EPtot = -245397.4338 BOND = 1398.1586 ANGLE = 3682.4219 DIHED = 5434.1047 1-4 NB = 1815.7702 1-4 EEL = 24460.2881 VDWAALS = 30168.6954 EELEC = -312356.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 242651.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195559.6565 EKtot = 49883.4436 EPtot = -245443.1001 BOND = 1417.6497 ANGLE = 3616.6565 DIHED = 5383.8454 1-4 NB = 1799.9999 1-4 EEL = 24384.1178 VDWAALS = 29783.4605 EELEC = -311828.8298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 242652.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195559.5812 EKtot = 49860.5397 EPtot = -245420.1209 BOND = 1423.8419 ANGLE = 3780.0963 DIHED = 5375.5844 1-4 NB = 1787.9554 1-4 EEL = 24315.1624 VDWAALS = 30049.9092 EELEC = -312152.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 242653.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195560.2106 EKtot = 49956.8293 EPtot = -245517.0399 BOND = 1465.3237 ANGLE = 3694.2510 DIHED = 5398.3781 1-4 NB = 1772.4126 1-4 EEL = 24402.4196 VDWAALS = 30297.7596 EELEC = -312547.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 242654.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195560.4492 EKtot = 49974.5540 EPtot = -245535.0032 BOND = 1381.7608 ANGLE = 3708.5208 DIHED = 5398.9703 1-4 NB = 1817.5846 1-4 EEL = 24327.1928 VDWAALS = 29849.0465 EELEC = -312018.0790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 242655.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195559.9047 EKtot = 49962.1167 EPtot = -245522.0214 BOND = 1395.5485 ANGLE = 3763.4357 DIHED = 5366.5869 1-4 NB = 1761.1809 1-4 EEL = 24346.9457 VDWAALS = 29753.8732 EELEC = -311909.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 242656.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195559.7861 EKtot = 49802.5596 EPtot = -245362.3456 BOND = 1374.6558 ANGLE = 3768.5369 DIHED = 5422.5170 1-4 NB = 1789.2334 1-4 EEL = 24443.9444 VDWAALS = 30013.8949 EELEC = -312175.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 242657.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195559.8760 EKtot = 49735.0983 EPtot = -245294.9743 BOND = 1390.9824 ANGLE = 3781.5914 DIHED = 5399.5902 1-4 NB = 1814.3663 1-4 EEL = 24428.6627 VDWAALS = 29910.3155 EELEC = -312020.4827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 242658.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195560.6762 EKtot = 49913.9670 EPtot = -245474.6432 BOND = 1443.7533 ANGLE = 3641.5479 DIHED = 5396.5198 1-4 NB = 1797.9445 1-4 EEL = 24382.5947 VDWAALS = 29710.3985 EELEC = -311847.4019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 242659.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195559.4235 EKtot = 49756.5104 EPtot = -245315.9339 BOND = 1405.9462 ANGLE = 3805.5212 DIHED = 5442.1861 1-4 NB = 1786.5846 1-4 EEL = 24422.4675 VDWAALS = 29744.4909 EELEC = -311923.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 242660.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -195560.1631 EKtot = 50149.4157 EPtot = -245709.5788 BOND = 1398.8762 ANGLE = 3707.9547 DIHED = 5440.4467 1-4 NB = 1747.6074 1-4 EEL = 24405.5610 VDWAALS = 29880.8478 EELEC = -312290.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 242661.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195560.1467 EKtot = 49782.4556 EPtot = -245342.6023 BOND = 1408.9440 ANGLE = 3787.2525 DIHED = 5402.2861 1-4 NB = 1786.7591 1-4 EEL = 24359.4535 VDWAALS = 29668.6515 EELEC = -311755.9489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 242662.000 TEMP(K) = 304.44 PRESS = 0.0 Etot = -195560.6437 EKtot = 50201.6502 EPtot = -245762.2939 BOND = 1365.7331 ANGLE = 3711.3948 DIHED = 5432.7167 1-4 NB = 1806.2084 1-4 EEL = 24397.4203 VDWAALS = 29961.4079 EELEC = -312437.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 242663.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195558.2775 EKtot = 50138.0135 EPtot = -245696.2910 BOND = 1415.3779 ANGLE = 3774.2993 DIHED = 5377.5641 1-4 NB = 1785.7627 1-4 EEL = 24450.9157 VDWAALS = 29864.0288 EELEC = -312364.2394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 242664.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195560.7383 EKtot = 49798.8962 EPtot = -245359.6346 BOND = 1394.0415 ANGLE = 3781.7784 DIHED = 5450.0080 1-4 NB = 1765.2546 1-4 EEL = 24360.9085 VDWAALS = 30134.7628 EELEC = -312246.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 242665.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195560.8023 EKtot = 49796.8292 EPtot = -245357.6314 BOND = 1410.3878 ANGLE = 3729.6595 DIHED = 5402.9097 1-4 NB = 1781.8585 1-4 EEL = 24410.2840 VDWAALS = 30195.4751 EELEC = -312288.2060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 242666.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195558.9758 EKtot = 50011.4656 EPtot = -245570.4413 BOND = 1390.8657 ANGLE = 3736.6683 DIHED = 5420.1824 1-4 NB = 1797.2091 1-4 EEL = 24419.9983 VDWAALS = 29961.3991 EELEC = -312296.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 242667.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195559.4154 EKtot = 49772.5842 EPtot = -245331.9997 BOND = 1394.5197 ANGLE = 3761.4058 DIHED = 5415.1924 1-4 NB = 1785.3164 1-4 EEL = 24457.5904 VDWAALS = 29616.0080 EELEC = -311762.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 242668.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195559.2358 EKtot = 49956.6374 EPtot = -245515.8732 BOND = 1430.1625 ANGLE = 3715.1886 DIHED = 5404.7957 1-4 NB = 1777.4430 1-4 EEL = 24482.0976 VDWAALS = 29867.4178 EELEC = -312192.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 242669.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195559.9104 EKtot = 49747.4420 EPtot = -245307.3523 BOND = 1424.6216 ANGLE = 3770.8411 DIHED = 5426.6935 1-4 NB = 1767.9840 1-4 EEL = 24382.8249 VDWAALS = 30164.9886 EELEC = -312245.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 242670.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195559.9115 EKtot = 49936.6493 EPtot = -245496.5608 BOND = 1383.9556 ANGLE = 3725.2214 DIHED = 5373.6822 1-4 NB = 1818.2138 1-4 EEL = 24425.8967 VDWAALS = 30265.0538 EELEC = -312488.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 242671.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195560.1858 EKtot = 50056.5288 EPtot = -245616.7146 BOND = 1409.2419 ANGLE = 3774.9042 DIHED = 5407.1585 1-4 NB = 1786.7963 1-4 EEL = 24382.7898 VDWAALS = 30096.2973 EELEC = -312473.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 242672.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195558.6970 EKtot = 49913.0751 EPtot = -245471.7721 BOND = 1334.1567 ANGLE = 3719.2757 DIHED = 5423.4774 1-4 NB = 1797.0491 1-4 EEL = 24445.0212 VDWAALS = 29927.9650 EELEC = -312118.7173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4173E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 242673.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -195560.1545 EKtot = 50082.1031 EPtot = -245642.2576 BOND = 1329.4830 ANGLE = 3679.2972 DIHED = 5394.3754 1-4 NB = 1822.7242 1-4 EEL = 24504.3617 VDWAALS = 29931.6511 EELEC = -312304.1502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 242674.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195558.5649 EKtot = 49798.0636 EPtot = -245356.6285 BOND = 1420.1858 ANGLE = 3736.8682 DIHED = 5418.3902 1-4 NB = 1771.0432 1-4 EEL = 24459.9992 VDWAALS = 29805.7107 EELEC = -311968.8259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 242675.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195559.2767 EKtot = 49812.5868 EPtot = -245371.8636 BOND = 1392.6706 ANGLE = 3721.4422 DIHED = 5378.9934 1-4 NB = 1805.8182 1-4 EEL = 24448.8384 VDWAALS = 29894.6550 EELEC = -312014.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 242676.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195558.1609 EKtot = 49855.6546 EPtot = -245413.8155 BOND = 1451.5041 ANGLE = 3755.0394 DIHED = 5373.4774 1-4 NB = 1757.7020 1-4 EEL = 24357.5660 VDWAALS = 29773.2991 EELEC = -311882.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 242677.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195559.0820 EKtot = 49864.6301 EPtot = -245423.7121 BOND = 1424.0830 ANGLE = 3720.8874 DIHED = 5404.9027 1-4 NB = 1741.0877 1-4 EEL = 24348.7260 VDWAALS = 29931.7330 EELEC = -311995.1319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 242678.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195559.7634 EKtot = 49662.9785 EPtot = -245222.7419 BOND = 1423.4124 ANGLE = 3790.4497 DIHED = 5427.5427 1-4 NB = 1798.7783 1-4 EEL = 24415.6925 VDWAALS = 29772.6363 EELEC = -311851.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 242679.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195560.0641 EKtot = 49924.7489 EPtot = -245484.8131 BOND = 1401.1383 ANGLE = 3779.1180 DIHED = 5388.2356 1-4 NB = 1752.2452 1-4 EEL = 24349.4997 VDWAALS = 30138.2963 EELEC = -312293.3462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 242680.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195559.8785 EKtot = 49836.0135 EPtot = -245395.8920 BOND = 1429.1693 ANGLE = 3718.7241 DIHED = 5405.7301 1-4 NB = 1785.3715 1-4 EEL = 24422.0129 VDWAALS = 29947.2194 EELEC = -312104.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 242681.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195559.2794 EKtot = 49856.3507 EPtot = -245415.6301 BOND = 1421.2098 ANGLE = 3741.7955 DIHED = 5419.4324 1-4 NB = 1750.2818 1-4 EEL = 24387.0247 VDWAALS = 29498.3849 EELEC = -311633.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 242682.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195559.6310 EKtot = 50037.2791 EPtot = -245596.9101 BOND = 1442.1807 ANGLE = 3774.8974 DIHED = 5410.3006 1-4 NB = 1771.3092 1-4 EEL = 24351.4313 VDWAALS = 30143.4442 EELEC = -312490.4734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 242683.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195560.3730 EKtot = 50055.5373 EPtot = -245615.9103 BOND = 1413.3890 ANGLE = 3698.8754 DIHED = 5386.2352 1-4 NB = 1777.4468 1-4 EEL = 24357.2161 VDWAALS = 30089.5492 EELEC = -312338.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 242684.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195561.4060 EKtot = 50016.4021 EPtot = -245577.8081 BOND = 1343.0608 ANGLE = 3754.1844 DIHED = 5428.0764 1-4 NB = 1772.2977 1-4 EEL = 24398.2587 VDWAALS = 29720.1552 EELEC = -311993.8413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 242685.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195560.9649 EKtot = 50021.4052 EPtot = -245582.3702 BOND = 1421.0558 ANGLE = 3700.4694 DIHED = 5405.3170 1-4 NB = 1801.0940 1-4 EEL = 24349.2887 VDWAALS = 29868.1459 EELEC = -312127.7409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 242686.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195559.3833 EKtot = 49816.6235 EPtot = -245376.0068 BOND = 1375.0981 ANGLE = 3690.1520 DIHED = 5414.0891 1-4 NB = 1805.8282 1-4 EEL = 24406.8810 VDWAALS = 30014.3242 EELEC = -312082.3794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 242687.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195558.8001 EKtot = 49874.8652 EPtot = -245433.6653 BOND = 1374.2425 ANGLE = 3742.3333 DIHED = 5444.9210 1-4 NB = 1796.8373 1-4 EEL = 24362.8592 VDWAALS = 30328.1057 EELEC = -312482.9644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 242688.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195560.6212 EKtot = 49805.4402 EPtot = -245366.0614 BOND = 1392.3359 ANGLE = 3716.4296 DIHED = 5407.1955 1-4 NB = 1773.8121 1-4 EEL = 24411.4434 VDWAALS = 29858.7967 EELEC = -311926.0747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 242689.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195560.3666 EKtot = 49995.8111 EPtot = -245556.1777 BOND = 1340.3489 ANGLE = 3744.4454 DIHED = 5422.9770 1-4 NB = 1805.3174 1-4 EEL = 24435.2864 VDWAALS = 30178.1147 EELEC = -312482.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 242690.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195558.2627 EKtot = 49966.4292 EPtot = -245524.6919 BOND = 1451.6395 ANGLE = 3687.9398 DIHED = 5397.3787 1-4 NB = 1775.4065 1-4 EEL = 24381.9456 VDWAALS = 30073.3528 EELEC = -312292.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 242691.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195561.8558 EKtot = 50038.3355 EPtot = -245600.1914 BOND = 1423.5052 ANGLE = 3691.8555 DIHED = 5427.2110 1-4 NB = 1777.1655 1-4 EEL = 24397.1131 VDWAALS = 29933.0042 EELEC = -312250.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 242692.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195559.7187 EKtot = 50043.5308 EPtot = -245603.2495 BOND = 1392.2207 ANGLE = 3760.2035 DIHED = 5375.8699 1-4 NB = 1809.6963 1-4 EEL = 24376.1604 VDWAALS = 29717.9083 EELEC = -312035.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 242693.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195559.5490 EKtot = 49981.2172 EPtot = -245540.7662 BOND = 1410.1171 ANGLE = 3770.5093 DIHED = 5371.4059 1-4 NB = 1779.9640 1-4 EEL = 24376.7544 VDWAALS = 29991.3081 EELEC = -312240.8250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 242694.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195560.6837 EKtot = 49805.9743 EPtot = -245366.6580 BOND = 1414.7095 ANGLE = 3694.9161 DIHED = 5415.0619 1-4 NB = 1794.6562 1-4 EEL = 24393.7131 VDWAALS = 29946.2917 EELEC = -312026.0065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 242695.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195559.4019 EKtot = 50027.4412 EPtot = -245586.8431 BOND = 1425.4318 ANGLE = 3807.5384 DIHED = 5374.9528 1-4 NB = 1783.8957 1-4 EEL = 24386.3090 VDWAALS = 30104.9054 EELEC = -312469.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 242696.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195559.3646 EKtot = 49999.4825 EPtot = -245558.8471 BOND = 1416.2916 ANGLE = 3723.2105 DIHED = 5384.5688 1-4 NB = 1754.7157 1-4 EEL = 24345.0878 VDWAALS = 29998.2049 EELEC = -312180.9263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 242697.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195560.0475 EKtot = 49795.3742 EPtot = -245355.4216 BOND = 1410.8297 ANGLE = 3709.6579 DIHED = 5392.5822 1-4 NB = 1792.5021 1-4 EEL = 24449.2703 VDWAALS = 30266.9056 EELEC = -312377.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 242698.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195559.7915 EKtot = 50055.2315 EPtot = -245615.0230 BOND = 1340.1478 ANGLE = 3744.4308 DIHED = 5415.8584 1-4 NB = 1781.8371 1-4 EEL = 24430.8337 VDWAALS = 29811.5932 EELEC = -312139.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 242699.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195561.1083 EKtot = 49737.7425 EPtot = -245298.8508 BOND = 1411.4576 ANGLE = 3711.4240 DIHED = 5372.2484 1-4 NB = 1816.4923 1-4 EEL = 24372.9958 VDWAALS = 29627.5984 EELEC = -311611.0673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 242700.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195559.2800 EKtot = 49873.7604 EPtot = -245433.0404 BOND = 1430.0255 ANGLE = 3675.7344 DIHED = 5426.4900 1-4 NB = 1766.3013 1-4 EEL = 24417.4270 VDWAALS = 29817.9680 EELEC = -311966.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 242701.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195560.7748 EKtot = 49938.7428 EPtot = -245499.5177 BOND = 1406.3776 ANGLE = 3718.0120 DIHED = 5419.7483 1-4 NB = 1763.2005 1-4 EEL = 24390.9620 VDWAALS = 29489.7296 EELEC = -311687.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 242702.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195561.3564 EKtot = 49893.7249 EPtot = -245455.0812 BOND = 1295.9350 ANGLE = 3816.4929 DIHED = 5425.7454 1-4 NB = 1787.7371 1-4 EEL = 24428.3149 VDWAALS = 30048.2061 EELEC = -312257.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 242703.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195558.7645 EKtot = 49785.1682 EPtot = -245343.9327 BOND = 1379.9423 ANGLE = 3705.3184 DIHED = 5365.6868 1-4 NB = 1813.0296 1-4 EEL = 24426.0057 VDWAALS = 30070.1225 EELEC = -312104.0380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 242704.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -195559.3998 EKtot = 49680.2402 EPtot = -245239.6399 BOND = 1395.2534 ANGLE = 3741.4664 DIHED = 5383.6676 1-4 NB = 1788.3029 1-4 EEL = 24424.2755 VDWAALS = 30161.3181 EELEC = -312133.9237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 242705.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195558.7725 EKtot = 50111.6924 EPtot = -245670.4649 BOND = 1427.2517 ANGLE = 3700.1123 DIHED = 5418.8925 1-4 NB = 1761.3686 1-4 EEL = 24388.4112 VDWAALS = 29922.3891 EELEC = -312288.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 242706.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195559.2515 EKtot = 50024.4083 EPtot = -245583.6598 BOND = 1371.8120 ANGLE = 3681.3093 DIHED = 5407.8556 1-4 NB = 1797.6074 1-4 EEL = 24474.0245 VDWAALS = 29692.9737 EELEC = -312009.2425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 242707.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195560.4637 EKtot = 50062.9001 EPtot = -245623.3638 BOND = 1364.3702 ANGLE = 3818.3298 DIHED = 5396.3452 1-4 NB = 1758.3371 1-4 EEL = 24374.2003 VDWAALS = 29820.7274 EELEC = -312155.6737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 242708.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195558.9793 EKtot = 49805.4345 EPtot = -245364.4138 BOND = 1388.1537 ANGLE = 3781.2396 DIHED = 5412.6633 1-4 NB = 1784.5974 1-4 EEL = 24424.5598 VDWAALS = 29752.8012 EELEC = -311908.4289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 242709.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195561.3670 EKtot = 50094.1564 EPtot = -245655.5234 BOND = 1369.2995 ANGLE = 3783.6441 DIHED = 5398.3053 1-4 NB = 1785.2930 1-4 EEL = 24406.6505 VDWAALS = 30238.3088 EELEC = -312637.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 242710.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195559.7347 EKtot = 49976.9184 EPtot = -245536.6531 BOND = 1419.6491 ANGLE = 3779.9092 DIHED = 5418.4862 1-4 NB = 1769.6802 1-4 EEL = 24334.0587 VDWAALS = 30068.4055 EELEC = -312326.8421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 242711.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195559.4240 EKtot = 49697.6563 EPtot = -245257.0803 BOND = 1415.3818 ANGLE = 3756.9202 DIHED = 5402.0798 1-4 NB = 1774.7226 1-4 EEL = 24406.4346 VDWAALS = 29580.4096 EELEC = -311593.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 242712.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195560.2145 EKtot = 49854.6460 EPtot = -245414.8605 BOND = 1411.2702 ANGLE = 3731.9676 DIHED = 5418.5772 1-4 NB = 1784.0244 1-4 EEL = 24463.3084 VDWAALS = 29516.7649 EELEC = -311740.7732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 242713.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195559.6474 EKtot = 49910.1013 EPtot = -245469.7487 BOND = 1389.4446 ANGLE = 3702.4448 DIHED = 5430.5185 1-4 NB = 1791.9157 1-4 EEL = 24448.5012 VDWAALS = 30380.3131 EELEC = -312612.8866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 242714.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195559.9833 EKtot = 50027.1171 EPtot = -245587.1004 BOND = 1393.3089 ANGLE = 3758.3169 DIHED = 5426.1805 1-4 NB = 1779.4427 1-4 EEL = 24395.4376 VDWAALS = 29841.4950 EELEC = -312181.2821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 242715.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195560.2877 EKtot = 50111.7016 EPtot = -245671.9893 BOND = 1431.1166 ANGLE = 3761.6102 DIHED = 5375.3844 1-4 NB = 1757.7464 1-4 EEL = 24440.4019 VDWAALS = 29684.0869 EELEC = -312122.3357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 242716.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -195559.7424 EKtot = 49673.3855 EPtot = -245233.1278 BOND = 1375.7724 ANGLE = 3771.0742 DIHED = 5424.9894 1-4 NB = 1801.5295 1-4 EEL = 24371.8505 VDWAALS = 29863.1957 EELEC = -311841.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 242717.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195560.1149 EKtot = 49690.0915 EPtot = -245250.2064 BOND = 1352.2005 ANGLE = 3756.1764 DIHED = 5393.7736 1-4 NB = 1789.5856 1-4 EEL = 24442.6467 VDWAALS = 29839.7250 EELEC = -311824.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 242718.000 TEMP(K) = 304.47 PRESS = 0.0 Etot = -195560.4083 EKtot = 50206.2807 EPtot = -245766.6891 BOND = 1375.6372 ANGLE = 3663.4725 DIHED = 5398.1722 1-4 NB = 1763.2267 1-4 EEL = 24433.6156 VDWAALS = 29862.5169 EELEC = -312263.3301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 242719.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195560.7946 EKtot = 49956.0463 EPtot = -245516.8409 BOND = 1371.3168 ANGLE = 3762.5613 DIHED = 5440.4680 1-4 NB = 1790.8785 1-4 EEL = 24499.0386 VDWAALS = 29748.2388 EELEC = -312129.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 242720.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195560.9167 EKtot = 49712.2992 EPtot = -245273.2159 BOND = 1407.4287 ANGLE = 3705.9536 DIHED = 5380.5523 1-4 NB = 1789.9000 1-4 EEL = 24472.8561 VDWAALS = 29921.3137 EELEC = -311951.2203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 242721.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195560.1546 EKtot = 49880.2346 EPtot = -245440.3893 BOND = 1463.8091 ANGLE = 3700.9889 DIHED = 5385.2345 1-4 NB = 1770.1529 1-4 EEL = 24367.2176 VDWAALS = 30071.6717 EELEC = -312199.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 242722.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195560.6006 EKtot = 49962.3943 EPtot = -245522.9949 BOND = 1400.4309 ANGLE = 3734.7965 DIHED = 5405.7522 1-4 NB = 1754.5866 1-4 EEL = 24416.5391 VDWAALS = 29839.9613 EELEC = -312075.0615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 242723.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195560.3023 EKtot = 50078.4057 EPtot = -245638.7080 BOND = 1375.3600 ANGLE = 3746.5573 DIHED = 5378.8370 1-4 NB = 1783.4137 1-4 EEL = 24419.9646 VDWAALS = 29903.9419 EELEC = -312246.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 242724.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195559.5833 EKtot = 49936.8068 EPtot = -245496.3900 BOND = 1383.4500 ANGLE = 3696.8317 DIHED = 5429.9763 1-4 NB = 1805.1426 1-4 EEL = 24470.1417 VDWAALS = 30139.9507 EELEC = -312421.8830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 242725.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195560.0817 EKtot = 50035.4194 EPtot = -245595.5012 BOND = 1398.9564 ANGLE = 3737.5937 DIHED = 5420.8515 1-4 NB = 1803.3428 1-4 EEL = 24387.5574 VDWAALS = 29526.7983 EELEC = -311870.6013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 242726.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195559.0669 EKtot = 50073.2104 EPtot = -245632.2773 BOND = 1378.9893 ANGLE = 3761.8421 DIHED = 5411.3946 1-4 NB = 1777.0621 1-4 EEL = 24419.1981 VDWAALS = 29950.3662 EELEC = -312331.1298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 242727.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195560.0376 EKtot = 49759.7399 EPtot = -245319.7776 BOND = 1410.8936 ANGLE = 3821.1720 DIHED = 5381.6694 1-4 NB = 1802.7904 1-4 EEL = 24375.7075 VDWAALS = 29716.8647 EELEC = -311828.8751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 242728.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195560.7890 EKtot = 49779.0173 EPtot = -245339.8062 BOND = 1356.9903 ANGLE = 3787.8431 DIHED = 5437.1525 1-4 NB = 1800.0547 1-4 EEL = 24362.7810 VDWAALS = 29839.5625 EELEC = -311924.1903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 242729.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195561.9653 EKtot = 50125.9449 EPtot = -245687.9102 BOND = 1411.5805 ANGLE = 3704.5721 DIHED = 5393.0557 1-4 NB = 1774.6413 1-4 EEL = 24408.8514 VDWAALS = 29709.3959 EELEC = -312090.0071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 242730.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195561.2905 EKtot = 50090.0206 EPtot = -245651.3111 BOND = 1406.8216 ANGLE = 3732.1108 DIHED = 5404.1032 1-4 NB = 1819.2640 1-4 EEL = 24481.0395 VDWAALS = 29913.5866 EELEC = -312408.2368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 242731.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195558.8511 EKtot = 49960.0736 EPtot = -245518.9247 BOND = 1427.0603 ANGLE = 3738.8333 DIHED = 5420.0735 1-4 NB = 1771.5733 1-4 EEL = 24460.5163 VDWAALS = 29779.9883 EELEC = -312116.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 242732.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195559.8639 EKtot = 50110.7379 EPtot = -245670.6018 BOND = 1418.5140 ANGLE = 3758.4304 DIHED = 5391.8809 1-4 NB = 1777.6617 1-4 EEL = 24414.7483 VDWAALS = 29589.7708 EELEC = -312021.6079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 242733.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195560.6090 EKtot = 50103.1731 EPtot = -245663.7821 BOND = 1397.4322 ANGLE = 3852.8456 DIHED = 5416.3439 1-4 NB = 1745.3657 1-4 EEL = 24390.5568 VDWAALS = 29967.3550 EELEC = -312433.6813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 242734.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195560.0850 EKtot = 49917.9763 EPtot = -245478.0613 BOND = 1392.7871 ANGLE = 3669.4691 DIHED = 5393.6872 1-4 NB = 1802.7933 1-4 EEL = 24395.2833 VDWAALS = 30102.9355 EELEC = -312235.0169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 242735.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195561.3019 EKtot = 49916.2545 EPtot = -245477.5564 BOND = 1383.5850 ANGLE = 3791.9726 DIHED = 5403.7627 1-4 NB = 1770.0540 1-4 EEL = 24347.2140 VDWAALS = 29469.7334 EELEC = -311643.8781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 242736.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195560.0397 EKtot = 49847.1062 EPtot = -245407.1460 BOND = 1401.6746 ANGLE = 3774.0790 DIHED = 5365.6076 1-4 NB = 1821.4860 1-4 EEL = 24391.8658 VDWAALS = 29553.2779 EELEC = -311715.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 242737.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195562.3123 EKtot = 49913.5303 EPtot = -245475.8427 BOND = 1382.6087 ANGLE = 3751.6809 DIHED = 5374.7195 1-4 NB = 1764.2431 1-4 EEL = 24430.7481 VDWAALS = 29674.3126 EELEC = -311854.1556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 242738.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195560.6274 EKtot = 49807.7568 EPtot = -245368.3843 BOND = 1449.9628 ANGLE = 3717.9764 DIHED = 5377.0929 1-4 NB = 1764.5360 1-4 EEL = 24366.3328 VDWAALS = 30105.8096 EELEC = -312150.0948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 242739.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195559.7442 EKtot = 49740.8513 EPtot = -245300.5954 BOND = 1368.3498 ANGLE = 3691.6466 DIHED = 5411.4553 1-4 NB = 1777.5207 1-4 EEL = 24408.4430 VDWAALS = 29527.4524 EELEC = -311485.4632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 242740.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195560.7601 EKtot = 49819.0974 EPtot = -245379.8575 BOND = 1396.3664 ANGLE = 3704.9591 DIHED = 5352.0480 1-4 NB = 1764.6568 1-4 EEL = 24408.9084 VDWAALS = 30001.0594 EELEC = -312007.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 242741.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195561.3725 EKtot = 50135.2706 EPtot = -245696.6431 BOND = 1382.7792 ANGLE = 3756.9609 DIHED = 5419.2862 1-4 NB = 1800.2307 1-4 EEL = 24404.7630 VDWAALS = 30024.1207 EELEC = -312484.7838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 242742.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195560.1328 EKtot = 49842.8673 EPtot = -245403.0001 BOND = 1434.2722 ANGLE = 3803.2493 DIHED = 5393.7777 1-4 NB = 1808.5133 1-4 EEL = 24397.5680 VDWAALS = 30136.3837 EELEC = -312376.7643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 242743.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195560.7693 EKtot = 49867.5035 EPtot = -245428.2728 BOND = 1447.7966 ANGLE = 3688.7697 DIHED = 5433.4497 1-4 NB = 1793.6358 1-4 EEL = 24410.6099 VDWAALS = 29993.7287 EELEC = -312196.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 242744.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195562.8060 EKtot = 50016.8328 EPtot = -245579.6388 BOND = 1416.0513 ANGLE = 3674.0593 DIHED = 5411.5055 1-4 NB = 1765.4823 1-4 EEL = 24375.2174 VDWAALS = 29750.5340 EELEC = -311972.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 242745.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -195562.0440 EKtot = 49625.1954 EPtot = -245187.2395 BOND = 1401.3749 ANGLE = 3742.8294 DIHED = 5410.3686 1-4 NB = 1803.0317 1-4 EEL = 24505.4986 VDWAALS = 29779.5558 EELEC = -311829.8983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 242746.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195561.5142 EKtot = 49852.2238 EPtot = -245413.7381 BOND = 1345.6060 ANGLE = 3728.7868 DIHED = 5409.4461 1-4 NB = 1763.5268 1-4 EEL = 24485.6178 VDWAALS = 29674.2296 EELEC = -311820.9511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 242747.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195560.3958 EKtot = 50032.0519 EPtot = -245592.4476 BOND = 1408.3576 ANGLE = 3702.8235 DIHED = 5437.0647 1-4 NB = 1779.1218 1-4 EEL = 24404.7897 VDWAALS = 30080.9533 EELEC = -312405.5581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 242748.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195559.6416 EKtot = 49950.5795 EPtot = -245510.2211 BOND = 1421.7244 ANGLE = 3810.3661 DIHED = 5403.9387 1-4 NB = 1749.6480 1-4 EEL = 24372.4551 VDWAALS = 29562.0293 EELEC = -311830.3826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 242749.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195561.0126 EKtot = 49871.3702 EPtot = -245432.3828 BOND = 1421.0900 ANGLE = 3821.9651 DIHED = 5424.3078 1-4 NB = 1764.0855 1-4 EEL = 24378.3188 VDWAALS = 29594.1539 EELEC = -311836.3039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 242750.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195560.1600 EKtot = 49898.2493 EPtot = -245458.4094 BOND = 1389.6138 ANGLE = 3730.1680 DIHED = 5416.9333 1-4 NB = 1797.0595 1-4 EEL = 24485.5951 VDWAALS = 30086.0853 EELEC = -312363.8644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 242751.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195561.2489 EKtot = 49881.8275 EPtot = -245443.0765 BOND = 1392.0420 ANGLE = 3731.7791 DIHED = 5419.0452 1-4 NB = 1821.5830 1-4 EEL = 24496.5692 VDWAALS = 29721.8225 EELEC = -312025.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 242752.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195560.4421 EKtot = 49687.1317 EPtot = -245247.5738 BOND = 1395.9807 ANGLE = 3707.7102 DIHED = 5341.8656 1-4 NB = 1817.5116 1-4 EEL = 24422.4834 VDWAALS = 29733.9416 EELEC = -311667.0670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 242753.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195562.5690 EKtot = 49877.4724 EPtot = -245440.0414 BOND = 1367.9455 ANGLE = 3664.0518 DIHED = 5397.6442 1-4 NB = 1782.7194 1-4 EEL = 24417.9031 VDWAALS = 30184.3997 EELEC = -312254.7052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 242754.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195561.6444 EKtot = 49995.9660 EPtot = -245557.6104 BOND = 1366.4947 ANGLE = 3701.2096 DIHED = 5376.9077 1-4 NB = 1815.8843 1-4 EEL = 24419.2684 VDWAALS = 30195.4862 EELEC = -312432.8613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 242755.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195563.1109 EKtot = 50049.2551 EPtot = -245612.3660 BOND = 1392.6409 ANGLE = 3692.7233 DIHED = 5383.7229 1-4 NB = 1815.6218 1-4 EEL = 24397.0624 VDWAALS = 29946.4956 EELEC = -312240.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 242756.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195560.0368 EKtot = 49922.6508 EPtot = -245482.6876 BOND = 1427.9911 ANGLE = 3781.6399 DIHED = 5428.6215 1-4 NB = 1770.0917 1-4 EEL = 24371.4543 VDWAALS = 30121.7461 EELEC = -312384.2323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 242757.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195559.0879 EKtot = 49929.0386 EPtot = -245488.1265 BOND = 1431.3076 ANGLE = 3764.0135 DIHED = 5411.6597 1-4 NB = 1763.4119 1-4 EEL = 24447.8747 VDWAALS = 29708.1006 EELEC = -312014.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 242758.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195559.9393 EKtot = 49880.0739 EPtot = -245440.0132 BOND = 1367.4743 ANGLE = 3769.2587 DIHED = 5409.6414 1-4 NB = 1773.7272 1-4 EEL = 24406.1958 VDWAALS = 29531.1942 EELEC = -311697.5048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 242759.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195560.0038 EKtot = 49808.4530 EPtot = -245368.4568 BOND = 1447.7165 ANGLE = 3744.2802 DIHED = 5402.6140 1-4 NB = 1799.7947 1-4 EEL = 24431.6442 VDWAALS = 30224.5456 EELEC = -312419.0520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 242760.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195562.3115 EKtot = 50066.3784 EPtot = -245628.6899 BOND = 1389.1673 ANGLE = 3739.7190 DIHED = 5424.5096 1-4 NB = 1786.2710 1-4 EEL = 24401.6062 VDWAALS = 29782.2953 EELEC = -312152.2584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 242761.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195560.8665 EKtot = 49854.6146 EPtot = -245415.4811 BOND = 1392.7704 ANGLE = 3746.7981 DIHED = 5360.0792 1-4 NB = 1777.6161 1-4 EEL = 24424.4650 VDWAALS = 29692.5721 EELEC = -311809.7820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 242762.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195560.8875 EKtot = 49988.7798 EPtot = -245549.6673 BOND = 1480.7114 ANGLE = 3727.0538 DIHED = 5427.6793 1-4 NB = 1765.6219 1-4 EEL = 24410.8737 VDWAALS = 29486.9649 EELEC = -311848.5723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 242763.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195560.2816 EKtot = 49928.8878 EPtot = -245489.1694 BOND = 1379.8982 ANGLE = 3724.7692 DIHED = 5432.0825 1-4 NB = 1816.1939 1-4 EEL = 24440.3875 VDWAALS = 29767.4140 EELEC = -312049.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 242764.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195561.2637 EKtot = 49866.2118 EPtot = -245427.4756 BOND = 1420.3843 ANGLE = 3749.2305 DIHED = 5419.2113 1-4 NB = 1785.7983 1-4 EEL = 24406.3278 VDWAALS = 30052.4248 EELEC = -312260.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 242765.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195562.2304 EKtot = 49846.1811 EPtot = -245408.4116 BOND = 1410.9773 ANGLE = 3741.8888 DIHED = 5434.4490 1-4 NB = 1758.5514 1-4 EEL = 24395.5609 VDWAALS = 29871.7015 EELEC = -312021.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 242766.000 TEMP(K) = 304.66 PRESS = 0.0 Etot = -195558.4257 EKtot = 50237.3134 EPtot = -245795.7391 BOND = 1414.2616 ANGLE = 3821.5075 DIHED = 5383.1322 1-4 NB = 1789.7642 1-4 EEL = 24429.1652 VDWAALS = 29968.4892 EELEC = -312602.0591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 242767.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195559.4594 EKtot = 49899.5294 EPtot = -245458.9889 BOND = 1385.1101 ANGLE = 3828.2031 DIHED = 5411.5943 1-4 NB = 1817.2597 1-4 EEL = 24367.2066 VDWAALS = 29815.2386 EELEC = -312083.6012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 242768.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195561.5840 EKtot = 49885.3162 EPtot = -245446.9003 BOND = 1377.6829 ANGLE = 3828.1820 DIHED = 5438.3120 1-4 NB = 1763.9238 1-4 EEL = 24386.8765 VDWAALS = 29745.3716 EELEC = -311987.2490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 242769.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195560.3995 EKtot = 49850.6215 EPtot = -245411.0210 BOND = 1483.8772 ANGLE = 3719.9849 DIHED = 5423.4146 1-4 NB = 1782.4308 1-4 EEL = 24402.3686 VDWAALS = 29748.1564 EELEC = -311971.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 242770.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195560.0477 EKtot = 49830.9582 EPtot = -245391.0060 BOND = 1427.4009 ANGLE = 3748.4256 DIHED = 5434.8729 1-4 NB = 1769.0586 1-4 EEL = 24365.9143 VDWAALS = 29536.7772 EELEC = -311673.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 242771.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195560.5624 EKtot = 49705.1974 EPtot = -245265.7597 BOND = 1417.8898 ANGLE = 3800.7366 DIHED = 5398.9642 1-4 NB = 1770.8686 1-4 EEL = 24388.9647 VDWAALS = 29726.2832 EELEC = -311769.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 242772.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195560.2712 EKtot = 49814.8421 EPtot = -245375.1133 BOND = 1456.8059 ANGLE = 3769.8006 DIHED = 5432.4403 1-4 NB = 1773.8369 1-4 EEL = 24416.6385 VDWAALS = 30291.9876 EELEC = -312516.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 242773.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195559.1874 EKtot = 49927.5590 EPtot = -245486.7464 BOND = 1464.8821 ANGLE = 3799.9716 DIHED = 5446.8872 1-4 NB = 1796.4045 1-4 EEL = 24393.4219 VDWAALS = 29602.2064 EELEC = -311990.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 242774.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195561.7906 EKtot = 49864.1310 EPtot = -245425.9216 BOND = 1421.3407 ANGLE = 3748.1589 DIHED = 5427.4319 1-4 NB = 1773.5963 1-4 EEL = 24364.0753 VDWAALS = 30611.0733 EELEC = -312771.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2192E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 242775.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195561.6718 EKtot = 49752.0245 EPtot = -245313.6963 BOND = 1442.1041 ANGLE = 3803.0211 DIHED = 5371.2096 1-4 NB = 1773.5529 1-4 EEL = 24448.3773 VDWAALS = 29611.3991 EELEC = -311763.3604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 242776.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195561.0270 EKtot = 49992.9405 EPtot = -245553.9675 BOND = 1411.4310 ANGLE = 3783.2256 DIHED = 5359.9347 1-4 NB = 1769.8606 1-4 EEL = 24408.7712 VDWAALS = 29705.4425 EELEC = -311992.6331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 242777.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195559.6885 EKtot = 49690.1182 EPtot = -245249.8067 BOND = 1412.9351 ANGLE = 3792.1439 DIHED = 5397.6894 1-4 NB = 1778.7915 1-4 EEL = 24430.3427 VDWAALS = 29641.3737 EELEC = -311703.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 242778.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195560.9548 EKtot = 49877.7717 EPtot = -245438.7264 BOND = 1400.1222 ANGLE = 3766.3976 DIHED = 5400.1620 1-4 NB = 1796.4505 1-4 EEL = 24379.8338 VDWAALS = 30344.2390 EELEC = -312525.9317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 242779.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195562.0612 EKtot = 49965.5536 EPtot = -245527.6148 BOND = 1393.3048 ANGLE = 3758.2482 DIHED = 5422.1473 1-4 NB = 1785.4189 1-4 EEL = 24424.6526 VDWAALS = 30032.1474 EELEC = -312343.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 242780.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195559.1304 EKtot = 49707.1721 EPtot = -245266.3025 BOND = 1420.6858 ANGLE = 3751.2140 DIHED = 5367.9612 1-4 NB = 1786.4912 1-4 EEL = 24415.0523 VDWAALS = 29596.7441 EELEC = -311604.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 242781.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195559.9571 EKtot = 49697.6588 EPtot = -245257.6160 BOND = 1392.2535 ANGLE = 3823.9161 DIHED = 5425.6162 1-4 NB = 1817.0826 1-4 EEL = 24419.5473 VDWAALS = 30028.3024 EELEC = -312164.3340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 242782.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195562.3451 EKtot = 49841.5475 EPtot = -245403.8926 BOND = 1459.1427 ANGLE = 3722.2961 DIHED = 5402.6351 1-4 NB = 1800.6272 1-4 EEL = 24404.5101 VDWAALS = 30038.4839 EELEC = -312231.5877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 242783.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195561.5749 EKtot = 49893.2036 EPtot = -245454.7785 BOND = 1459.1681 ANGLE = 3763.9534 DIHED = 5415.1895 1-4 NB = 1777.2628 1-4 EEL = 24353.5285 VDWAALS = 30009.7386 EELEC = -312233.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 242784.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195560.1049 EKtot = 49893.4847 EPtot = -245453.5896 BOND = 1469.5637 ANGLE = 3748.1260 DIHED = 5423.5458 1-4 NB = 1807.0791 1-4 EEL = 24351.0265 VDWAALS = 29951.5037 EELEC = -312204.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 242785.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195561.4294 EKtot = 49934.6245 EPtot = -245496.0539 BOND = 1427.5250 ANGLE = 3746.8068 DIHED = 5412.7209 1-4 NB = 1779.1883 1-4 EEL = 24419.6085 VDWAALS = 30117.1693 EELEC = -312399.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 242786.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195563.1772 EKtot = 50156.0485 EPtot = -245719.2257 BOND = 1430.2694 ANGLE = 3649.3013 DIHED = 5403.0888 1-4 NB = 1761.9927 1-4 EEL = 24402.7418 VDWAALS = 29621.0254 EELEC = -311987.6452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 242787.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195562.7415 EKtot = 49854.8563 EPtot = -245417.5978 BOND = 1354.5002 ANGLE = 3738.4682 DIHED = 5405.0022 1-4 NB = 1812.9626 1-4 EEL = 24400.1316 VDWAALS = 29504.5387 EELEC = -311633.2014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7021E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 242788.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195561.8982 EKtot = 50050.1006 EPtot = -245611.9988 BOND = 1392.0637 ANGLE = 3791.8467 DIHED = 5399.9325 1-4 NB = 1774.7356 1-4 EEL = 24371.9186 VDWAALS = 29913.0309 EELEC = -312255.5268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 242789.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195560.9767 EKtot = 50013.7752 EPtot = -245574.7519 BOND = 1408.1341 ANGLE = 3822.7358 DIHED = 5367.4594 1-4 NB = 1806.1669 1-4 EEL = 24403.4821 VDWAALS = 29691.8018 EELEC = -312074.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 242790.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195559.1472 EKtot = 49731.4867 EPtot = -245290.6339 BOND = 1486.9432 ANGLE = 3795.8835 DIHED = 5416.3385 1-4 NB = 1797.2486 1-4 EEL = 24353.1081 VDWAALS = 29585.4426 EELEC = -311725.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 242791.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195560.2106 EKtot = 49915.8344 EPtot = -245476.0450 BOND = 1413.7298 ANGLE = 3790.8583 DIHED = 5384.3532 1-4 NB = 1764.2033 1-4 EEL = 24387.3509 VDWAALS = 29888.4688 EELEC = -312105.0093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 242792.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195561.3767 EKtot = 50085.9664 EPtot = -245647.3431 BOND = 1395.7532 ANGLE = 3742.8590 DIHED = 5361.7442 1-4 NB = 1795.1800 1-4 EEL = 24387.4109 VDWAALS = 29611.0616 EELEC = -311941.3521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 242793.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195560.0983 EKtot = 49952.8567 EPtot = -245512.9550 BOND = 1415.4307 ANGLE = 3728.7609 DIHED = 5390.7487 1-4 NB = 1772.3070 1-4 EEL = 24330.0711 VDWAALS = 29994.2770 EELEC = -312144.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 242794.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195561.0114 EKtot = 50103.8145 EPtot = -245664.8259 BOND = 1427.1032 ANGLE = 3718.5801 DIHED = 5396.7812 1-4 NB = 1781.0727 1-4 EEL = 24391.5936 VDWAALS = 29868.2743 EELEC = -312248.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 242795.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195560.0967 EKtot = 49877.4176 EPtot = -245437.5143 BOND = 1345.4881 ANGLE = 3778.6267 DIHED = 5407.7120 1-4 NB = 1806.7983 1-4 EEL = 24484.1755 VDWAALS = 30258.6784 EELEC = -312518.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 242796.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195559.2600 EKtot = 49727.7954 EPtot = -245287.0554 BOND = 1416.5474 ANGLE = 3823.7995 DIHED = 5415.8966 1-4 NB = 1808.5394 1-4 EEL = 24447.6154 VDWAALS = 30069.8014 EELEC = -312269.2550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 242797.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195560.9525 EKtot = 49795.6788 EPtot = -245356.6313 BOND = 1368.6390 ANGLE = 3768.0081 DIHED = 5426.4921 1-4 NB = 1816.7365 1-4 EEL = 24383.9269 VDWAALS = 29750.6173 EELEC = -311871.0513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 242798.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195559.9102 EKtot = 49786.8141 EPtot = -245346.7243 BOND = 1440.4434 ANGLE = 3743.6801 DIHED = 5374.6510 1-4 NB = 1800.5661 1-4 EEL = 24377.6656 VDWAALS = 30085.6286 EELEC = -312169.3591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 242799.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195560.3519 EKtot = 50083.6248 EPtot = -245643.9767 BOND = 1468.3152 ANGLE = 3760.9399 DIHED = 5416.8758 1-4 NB = 1768.8549 1-4 EEL = 24378.8007 VDWAALS = 29857.8581 EELEC = -312295.6214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 242800.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195560.3702 EKtot = 49843.2482 EPtot = -245403.6185 BOND = 1407.0658 ANGLE = 3767.4105 DIHED = 5408.3861 1-4 NB = 1774.1618 1-4 EEL = 24399.1350 VDWAALS = 30016.9507 EELEC = -312176.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 242801.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195559.0871 EKtot = 49791.3572 EPtot = -245350.4444 BOND = 1422.6175 ANGLE = 3758.9888 DIHED = 5392.0363 1-4 NB = 1808.9198 1-4 EEL = 24392.1089 VDWAALS = 29870.2069 EELEC = -311995.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 242802.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195559.1538 EKtot = 49914.7934 EPtot = -245473.9472 BOND = 1468.7046 ANGLE = 3873.9539 DIHED = 5384.6190 1-4 NB = 1756.0391 1-4 EEL = 24274.6658 VDWAALS = 29884.4724 EELEC = -312116.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 242803.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195560.3332 EKtot = 49800.3855 EPtot = -245360.7186 BOND = 1367.4047 ANGLE = 3822.7861 DIHED = 5408.6215 1-4 NB = 1786.8849 1-4 EEL = 24351.2507 VDWAALS = 29728.5510 EELEC = -311826.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 242804.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195559.3863 EKtot = 50060.1842 EPtot = -245619.5705 BOND = 1448.9615 ANGLE = 3713.1408 DIHED = 5370.1700 1-4 NB = 1768.2281 1-4 EEL = 24374.1106 VDWAALS = 29995.7574 EELEC = -312289.9389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 242805.000 TEMP(K) = 305.28 PRESS = 0.0 Etot = -195560.3949 EKtot = 50338.7093 EPtot = -245899.1042 BOND = 1457.4517 ANGLE = 3742.0888 DIHED = 5372.4642 1-4 NB = 1796.4599 1-4 EEL = 24404.1798 VDWAALS = 29855.4745 EELEC = -312527.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 242806.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195560.5788 EKtot = 49863.5969 EPtot = -245424.1757 BOND = 1418.5476 ANGLE = 3717.6946 DIHED = 5379.7594 1-4 NB = 1789.8112 1-4 EEL = 24435.1194 VDWAALS = 29947.8621 EELEC = -312112.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 242807.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195560.3151 EKtot = 49975.1517 EPtot = -245535.4668 BOND = 1433.7833 ANGLE = 3706.1130 DIHED = 5399.6264 1-4 NB = 1811.9565 1-4 EEL = 24386.9102 VDWAALS = 29611.6013 EELEC = -311885.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 242808.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195560.2934 EKtot = 50070.8560 EPtot = -245631.1494 BOND = 1406.3740 ANGLE = 3776.5885 DIHED = 5431.2582 1-4 NB = 1762.4133 1-4 EEL = 24374.2017 VDWAALS = 29478.3781 EELEC = -311860.3631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 242809.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195560.1307 EKtot = 49798.6120 EPtot = -245358.7428 BOND = 1417.4021 ANGLE = 3711.1489 DIHED = 5359.6422 1-4 NB = 1757.9228 1-4 EEL = 24396.7381 VDWAALS = 29983.1439 EELEC = -311984.7408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 242810.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195560.0782 EKtot = 49975.6216 EPtot = -245535.6998 BOND = 1377.1619 ANGLE = 3739.3064 DIHED = 5403.0990 1-4 NB = 1798.4692 1-4 EEL = 24373.3300 VDWAALS = 30285.3250 EELEC = -312512.3913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 242811.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195560.1241 EKtot = 49897.5294 EPtot = -245457.6535 BOND = 1386.0500 ANGLE = 3773.1818 DIHED = 5373.8079 1-4 NB = 1771.3002 1-4 EEL = 24443.7946 VDWAALS = 30111.1854 EELEC = -312316.9733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 242812.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195559.7122 EKtot = 49821.2417 EPtot = -245380.9539 BOND = 1414.0132 ANGLE = 3782.2730 DIHED = 5414.8817 1-4 NB = 1796.1627 1-4 EEL = 24374.0751 VDWAALS = 29338.3960 EELEC = -311500.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 242813.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -195560.5371 EKtot = 49584.7811 EPtot = -245145.3182 BOND = 1419.4846 ANGLE = 3748.0765 DIHED = 5452.5514 1-4 NB = 1758.0291 1-4 EEL = 24340.6953 VDWAALS = 29527.0083 EELEC = -311391.1635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 242814.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195561.1896 EKtot = 49815.1343 EPtot = -245376.3240 BOND = 1412.5067 ANGLE = 3779.2134 DIHED = 5445.4934 1-4 NB = 1781.3418 1-4 EEL = 24403.7653 VDWAALS = 29283.2523 EELEC = -311481.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 242815.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195559.7847 EKtot = 49907.6603 EPtot = -245467.4450 BOND = 1399.4322 ANGLE = 3732.4628 DIHED = 5372.4541 1-4 NB = 1768.7703 1-4 EEL = 24349.5524 VDWAALS = 29776.7416 EELEC = -311866.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 242816.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -195560.1424 EKtot = 50161.2003 EPtot = -245721.3427 BOND = 1381.9034 ANGLE = 3740.2119 DIHED = 5436.9766 1-4 NB = 1760.3468 1-4 EEL = 24423.5634 VDWAALS = 29689.1906 EELEC = -312153.5355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 242817.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195561.6136 EKtot = 49712.8257 EPtot = -245274.4393 BOND = 1392.0603 ANGLE = 3673.0506 DIHED = 5451.3996 1-4 NB = 1785.7953 1-4 EEL = 24397.6893 VDWAALS = 29592.9508 EELEC = -311567.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 242818.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -195560.3486 EKtot = 49707.1263 EPtot = -245267.4749 BOND = 1415.5884 ANGLE = 3757.0095 DIHED = 5416.0322 1-4 NB = 1763.6120 1-4 EEL = 24423.2727 VDWAALS = 30028.3127 EELEC = -312071.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 242819.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195560.1701 EKtot = 50048.8845 EPtot = -245609.0545 BOND = 1483.9065 ANGLE = 3717.0049 DIHED = 5402.6693 1-4 NB = 1797.8191 1-4 EEL = 24413.0783 VDWAALS = 30054.7880 EELEC = -312478.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 242820.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195560.0098 EKtot = 49932.0280 EPtot = -245492.0378 BOND = 1429.1197 ANGLE = 3829.0479 DIHED = 5407.6675 1-4 NB = 1799.0449 1-4 EEL = 24345.9834 VDWAALS = 29968.1115 EELEC = -312271.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 242821.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195560.5790 EKtot = 49822.2422 EPtot = -245382.8213 BOND = 1446.3524 ANGLE = 3824.3915 DIHED = 5409.4681 1-4 NB = 1803.1110 1-4 EEL = 24271.0695 VDWAALS = 29561.0564 EELEC = -311698.2702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 242822.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195559.1780 EKtot = 49844.8030 EPtot = -245403.9810 BOND = 1426.7326 ANGLE = 3705.4553 DIHED = 5429.1068 1-4 NB = 1781.6509 1-4 EEL = 24408.1888 VDWAALS = 29811.6590 EELEC = -311966.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 242823.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195560.5578 EKtot = 49988.4674 EPtot = -245549.0252 BOND = 1408.8914 ANGLE = 3808.6587 DIHED = 5381.4506 1-4 NB = 1795.9178 1-4 EEL = 24376.2414 VDWAALS = 29559.3940 EELEC = -311879.5790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 242824.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195560.1228 EKtot = 49753.9190 EPtot = -245314.0418 BOND = 1426.5598 ANGLE = 3744.2169 DIHED = 5408.9797 1-4 NB = 1785.2921 1-4 EEL = 24333.1991 VDWAALS = 29833.3269 EELEC = -311845.6162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 242825.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195560.8633 EKtot = 50120.0477 EPtot = -245680.9110 BOND = 1435.3357 ANGLE = 3717.0040 DIHED = 5376.6176 1-4 NB = 1830.0363 1-4 EEL = 24422.0031 VDWAALS = 29717.7177 EELEC = -312179.6254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 242826.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195560.3280 EKtot = 49749.9880 EPtot = -245310.3160 BOND = 1455.4828 ANGLE = 3656.2399 DIHED = 5415.9518 1-4 NB = 1777.8104 1-4 EEL = 24415.8298 VDWAALS = 30162.0098 EELEC = -312193.6404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 242827.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195560.4492 EKtot = 49956.1883 EPtot = -245516.6375 BOND = 1423.2011 ANGLE = 3729.0978 DIHED = 5403.3113 1-4 NB = 1804.9493 1-4 EEL = 24412.6352 VDWAALS = 29169.3158 EELEC = -311459.1480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 242828.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195560.9330 EKtot = 49978.3869 EPtot = -245539.3199 BOND = 1391.4065 ANGLE = 3787.2559 DIHED = 5428.0187 1-4 NB = 1775.3649 1-4 EEL = 24413.4181 VDWAALS = 29672.1654 EELEC = -312006.9494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 242829.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195559.9927 EKtot = 49993.5463 EPtot = -245553.5389 BOND = 1430.0651 ANGLE = 3746.1058 DIHED = 5386.1054 1-4 NB = 1795.5787 1-4 EEL = 24446.2751 VDWAALS = 29685.9807 EELEC = -312043.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 242830.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195558.9971 EKtot = 49858.5574 EPtot = -245417.5545 BOND = 1388.6479 ANGLE = 3816.7782 DIHED = 5370.3764 1-4 NB = 1780.6500 1-4 EEL = 24427.0458 VDWAALS = 29973.6247 EELEC = -312174.6773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 242831.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195560.1644 EKtot = 49766.0176 EPtot = -245326.1819 BOND = 1432.3149 ANGLE = 3789.5167 DIHED = 5429.2186 1-4 NB = 1758.5250 1-4 EEL = 24369.9225 VDWAALS = 29604.2813 EELEC = -311709.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 242832.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195559.0146 EKtot = 49883.6987 EPtot = -245442.7132 BOND = 1421.8569 ANGLE = 3750.2903 DIHED = 5452.0600 1-4 NB = 1795.4221 1-4 EEL = 24424.7560 VDWAALS = 29744.2915 EELEC = -312031.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 242833.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195559.2427 EKtot = 50061.8244 EPtot = -245621.0671 BOND = 1339.2867 ANGLE = 3725.2654 DIHED = 5385.0333 1-4 NB = 1791.6236 1-4 EEL = 24405.4267 VDWAALS = 29937.1754 EELEC = -312204.8782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 242834.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195561.7771 EKtot = 50115.5166 EPtot = -245677.2938 BOND = 1428.3920 ANGLE = 3653.2534 DIHED = 5434.9561 1-4 NB = 1756.3174 1-4 EEL = 24374.7472 VDWAALS = 30049.1639 EELEC = -312374.1238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 242835.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195560.6029 EKtot = 49823.4153 EPtot = -245384.0183 BOND = 1421.9678 ANGLE = 3754.4689 DIHED = 5378.0103 1-4 NB = 1773.2570 1-4 EEL = 24328.2322 VDWAALS = 29889.7414 EELEC = -311929.6959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 242836.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195560.0003 EKtot = 49749.6830 EPtot = -245309.6833 BOND = 1405.4818 ANGLE = 3740.8758 DIHED = 5460.0475 1-4 NB = 1795.4824 1-4 EEL = 24438.9489 VDWAALS = 29964.8861 EELEC = -312115.4058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 242837.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195560.5176 EKtot = 49947.0116 EPtot = -245507.5292 BOND = 1382.0186 ANGLE = 3706.1163 DIHED = 5423.6352 1-4 NB = 1765.6253 1-4 EEL = 24394.6619 VDWAALS = 29866.6158 EELEC = -312046.2024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 242838.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195559.7076 EKtot = 49821.4321 EPtot = -245381.1397 BOND = 1408.8601 ANGLE = 3777.3354 DIHED = 5422.2120 1-4 NB = 1771.4341 1-4 EEL = 24328.2046 VDWAALS = 30370.4177 EELEC = -312459.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 242839.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195560.0226 EKtot = 49871.7455 EPtot = -245431.7682 BOND = 1398.9798 ANGLE = 3769.0583 DIHED = 5408.2293 1-4 NB = 1801.1081 1-4 EEL = 24350.2155 VDWAALS = 29976.6239 EELEC = -312135.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 242840.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195560.9088 EKtot = 50072.9164 EPtot = -245633.8252 BOND = 1398.8026 ANGLE = 3739.1811 DIHED = 5413.5572 1-4 NB = 1763.0129 1-4 EEL = 24338.1542 VDWAALS = 29997.1979 EELEC = -312283.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 242841.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195559.4371 EKtot = 49737.6518 EPtot = -245297.0890 BOND = 1411.8081 ANGLE = 3764.1432 DIHED = 5406.6021 1-4 NB = 1785.5182 1-4 EEL = 24426.7849 VDWAALS = 29858.6912 EELEC = -311950.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 242842.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195560.1069 EKtot = 49978.8627 EPtot = -245538.9696 BOND = 1365.8582 ANGLE = 3768.8121 DIHED = 5385.6241 1-4 NB = 1780.4062 1-4 EEL = 24435.8210 VDWAALS = 30006.6420 EELEC = -312282.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 242843.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195559.9765 EKtot = 49766.2369 EPtot = -245326.2134 BOND = 1443.1685 ANGLE = 3719.1069 DIHED = 5380.7280 1-4 NB = 1814.9447 1-4 EEL = 24381.0481 VDWAALS = 30108.4123 EELEC = -312173.6220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 242844.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195560.1203 EKtot = 49933.0493 EPtot = -245493.1696 BOND = 1413.3470 ANGLE = 3737.4808 DIHED = 5390.4593 1-4 NB = 1788.2427 1-4 EEL = 24427.0163 VDWAALS = 29950.7012 EELEC = -312200.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 242845.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195560.5686 EKtot = 50110.9720 EPtot = -245671.5406 BOND = 1382.4863 ANGLE = 3725.0368 DIHED = 5344.1585 1-4 NB = 1790.1505 1-4 EEL = 24503.6913 VDWAALS = 29994.5762 EELEC = -312411.6402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 242846.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195559.1808 EKtot = 50167.7398 EPtot = -245726.9206 BOND = 1401.5128 ANGLE = 3743.9814 DIHED = 5381.4648 1-4 NB = 1776.6406 1-4 EEL = 24375.1488 VDWAALS = 30563.4962 EELEC = -312969.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 242847.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195560.4905 EKtot = 49906.5271 EPtot = -245467.0176 BOND = 1424.1015 ANGLE = 3759.6518 DIHED = 5373.1018 1-4 NB = 1771.0487 1-4 EEL = 24458.1493 VDWAALS = 30196.2653 EELEC = -312449.3359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 242848.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195561.0492 EKtot = 49917.8353 EPtot = -245478.8845 BOND = 1380.0694 ANGLE = 3794.3979 DIHED = 5398.5580 1-4 NB = 1799.3025 1-4 EEL = 24368.2425 VDWAALS = 29907.9054 EELEC = -312127.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 242849.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195560.1986 EKtot = 49865.7776 EPtot = -245425.9762 BOND = 1441.2844 ANGLE = 3728.5850 DIHED = 5367.8700 1-4 NB = 1765.2634 1-4 EEL = 24406.4211 VDWAALS = 29977.4625 EELEC = -312112.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 242850.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195559.7031 EKtot = 49863.5209 EPtot = -245423.2240 BOND = 1457.5396 ANGLE = 3701.5297 DIHED = 5384.1093 1-4 NB = 1783.2284 1-4 EEL = 24413.3990 VDWAALS = 29771.2827 EELEC = -311934.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 242851.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195561.2801 EKtot = 49991.4355 EPtot = -245552.7156 BOND = 1336.7994 ANGLE = 3751.4531 DIHED = 5399.5134 1-4 NB = 1783.1763 1-4 EEL = 24356.4423 VDWAALS = 29669.3150 EELEC = -311849.4151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 242852.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -195559.8550 EKtot = 49609.7165 EPtot = -245169.5715 BOND = 1382.9030 ANGLE = 3809.6158 DIHED = 5402.8999 1-4 NB = 1785.0531 1-4 EEL = 24409.7259 VDWAALS = 30223.5623 EELEC = -312183.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 242853.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195560.5237 EKtot = 50116.9167 EPtot = -245677.4404 BOND = 1392.2310 ANGLE = 3727.9354 DIHED = 5389.1710 1-4 NB = 1775.3032 1-4 EEL = 24447.0328 VDWAALS = 29972.7706 EELEC = -312381.8844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 242854.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -195561.1029 EKtot = 50208.7719 EPtot = -245769.8748 BOND = 1445.7736 ANGLE = 3751.5268 DIHED = 5358.3999 1-4 NB = 1768.7223 1-4 EEL = 24392.1701 VDWAALS = 29645.9452 EELEC = -312132.4128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 242855.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195560.7477 EKtot = 50018.6783 EPtot = -245579.4260 BOND = 1383.1692 ANGLE = 3814.6420 DIHED = 5345.9636 1-4 NB = 1791.4276 1-4 EEL = 24402.8602 VDWAALS = 29819.8251 EELEC = -312137.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 242856.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195560.2657 EKtot = 49942.9137 EPtot = -245503.1793 BOND = 1469.6713 ANGLE = 3692.5552 DIHED = 5397.4975 1-4 NB = 1763.0064 1-4 EEL = 24386.1200 VDWAALS = 29825.0045 EELEC = -312037.0343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 242857.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195561.3301 EKtot = 49804.6629 EPtot = -245365.9929 BOND = 1400.1307 ANGLE = 3747.6882 DIHED = 5400.9772 1-4 NB = 1802.1121 1-4 EEL = 24361.4261 VDWAALS = 30019.3500 EELEC = -312097.6772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 242858.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195560.0876 EKtot = 49910.1850 EPtot = -245470.2726 BOND = 1444.3752 ANGLE = 3693.5070 DIHED = 5398.1604 1-4 NB = 1786.8773 1-4 EEL = 24452.0895 VDWAALS = 29638.4256 EELEC = -311883.7075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 242859.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195560.2335 EKtot = 49869.8183 EPtot = -245430.0518 BOND = 1415.6071 ANGLE = 3772.9097 DIHED = 5399.9920 1-4 NB = 1800.0370 1-4 EEL = 24412.5941 VDWAALS = 29457.9300 EELEC = -311689.1217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 242860.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195559.7714 EKtot = 49900.5496 EPtot = -245460.3210 BOND = 1419.4927 ANGLE = 3730.4992 DIHED = 5371.2875 1-4 NB = 1798.0259 1-4 EEL = 24415.3390 VDWAALS = 29780.5605 EELEC = -311975.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 242861.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195560.6419 EKtot = 49964.6563 EPtot = -245525.2982 BOND = 1345.7012 ANGLE = 3805.6247 DIHED = 5380.6515 1-4 NB = 1797.2903 1-4 EEL = 24421.5553 VDWAALS = 29992.8217 EELEC = -312268.9428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 242862.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195560.3377 EKtot = 50116.3158 EPtot = -245676.6534 BOND = 1435.8456 ANGLE = 3746.1657 DIHED = 5374.8445 1-4 NB = 1774.1467 1-4 EEL = 24399.9716 VDWAALS = 30224.6878 EELEC = -312632.3153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 242863.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195559.8530 EKtot = 49892.7565 EPtot = -245452.6095 BOND = 1465.2991 ANGLE = 3743.0933 DIHED = 5404.6531 1-4 NB = 1757.9661 1-4 EEL = 24256.6998 VDWAALS = 29893.0685 EELEC = -311973.3894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 242864.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195561.7007 EKtot = 50065.7356 EPtot = -245627.4363 BOND = 1409.3347 ANGLE = 3726.7534 DIHED = 5405.5429 1-4 NB = 1802.9455 1-4 EEL = 24368.9335 VDWAALS = 29861.4488 EELEC = -312202.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 242865.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195561.4821 EKtot = 49877.0378 EPtot = -245438.5199 BOND = 1366.1204 ANGLE = 3788.4015 DIHED = 5412.6343 1-4 NB = 1846.9024 1-4 EEL = 24421.1430 VDWAALS = 29732.7833 EELEC = -312006.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 242866.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195559.0013 EKtot = 50093.7976 EPtot = -245652.7989 BOND = 1420.0359 ANGLE = 3814.5445 DIHED = 5365.1702 1-4 NB = 1759.3833 1-4 EEL = 24391.1485 VDWAALS = 29855.1597 EELEC = -312258.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 242867.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195560.4675 EKtot = 49887.6360 EPtot = -245448.1034 BOND = 1406.6458 ANGLE = 3687.9234 DIHED = 5376.0536 1-4 NB = 1792.2267 1-4 EEL = 24391.3952 VDWAALS = 29706.1339 EELEC = -311808.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 242868.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195560.9253 EKtot = 49833.6519 EPtot = -245394.5773 BOND = 1366.7778 ANGLE = 3703.8041 DIHED = 5369.4363 1-4 NB = 1813.2804 1-4 EEL = 24465.2361 VDWAALS = 29857.5428 EELEC = -311970.6546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 242869.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195558.9482 EKtot = 49965.6792 EPtot = -245524.6274 BOND = 1402.5860 ANGLE = 3768.8883 DIHED = 5382.0308 1-4 NB = 1821.3469 1-4 EEL = 24445.2975 VDWAALS = 29920.4054 EELEC = -312265.1822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 242870.000 TEMP(K) = 304.26 PRESS = 0.0 Etot = -195560.1322 EKtot = 50171.3769 EPtot = -245731.5092 BOND = 1380.5044 ANGLE = 3730.5161 DIHED = 5409.7414 1-4 NB = 1835.2825 1-4 EEL = 24415.5810 VDWAALS = 29932.3941 EELEC = -312435.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 242871.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195559.8566 EKtot = 49742.0901 EPtot = -245301.9467 BOND = 1393.0858 ANGLE = 3748.6444 DIHED = 5379.3682 1-4 NB = 1823.4569 1-4 EEL = 24407.7008 VDWAALS = 29713.5779 EELEC = -311767.7807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 242872.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195560.0709 EKtot = 50041.1512 EPtot = -245601.2221 BOND = 1416.9109 ANGLE = 3695.7484 DIHED = 5435.9601 1-4 NB = 1803.4638 1-4 EEL = 24486.5591 VDWAALS = 30481.8480 EELEC = -312921.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 242873.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195559.1105 EKtot = 49846.4810 EPtot = -245405.5916 BOND = 1409.3551 ANGLE = 3773.8419 DIHED = 5369.0409 1-4 NB = 1780.2518 1-4 EEL = 24412.1538 VDWAALS = 30006.7841 EELEC = -312157.0191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 242874.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195559.1646 EKtot = 49885.2116 EPtot = -245444.3762 BOND = 1406.5537 ANGLE = 3750.2430 DIHED = 5368.1822 1-4 NB = 1803.9198 1-4 EEL = 24453.2083 VDWAALS = 30202.8966 EELEC = -312429.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 242875.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195559.3512 EKtot = 49940.5458 EPtot = -245499.8970 BOND = 1446.9279 ANGLE = 3650.8591 DIHED = 5399.7511 1-4 NB = 1799.3055 1-4 EEL = 24394.6811 VDWAALS = 30064.9762 EELEC = -312256.3980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 242876.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195560.3751 EKtot = 49719.7606 EPtot = -245280.1357 BOND = 1410.1358 ANGLE = 3672.4654 DIHED = 5427.1053 1-4 NB = 1784.1180 1-4 EEL = 24452.5685 VDWAALS = 29804.7531 EELEC = -311831.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 242877.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195560.8439 EKtot = 49992.7249 EPtot = -245553.5689 BOND = 1354.4250 ANGLE = 3649.6020 DIHED = 5387.8745 1-4 NB = 1792.3365 1-4 EEL = 24383.7561 VDWAALS = 29810.8992 EELEC = -311932.4621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 242878.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195560.3967 EKtot = 50068.9370 EPtot = -245629.3337 BOND = 1457.8267 ANGLE = 3711.0103 DIHED = 5410.6300 1-4 NB = 1806.0737 1-4 EEL = 24345.2550 VDWAALS = 29698.2763 EELEC = -312058.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 242879.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195560.6947 EKtot = 49849.6950 EPtot = -245410.3896 BOND = 1408.7986 ANGLE = 3641.4305 DIHED = 5382.9299 1-4 NB = 1780.7939 1-4 EEL = 24339.8962 VDWAALS = 29793.6480 EELEC = -311757.8867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 242880.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195560.1118 EKtot = 49928.1331 EPtot = -245488.2449 BOND = 1357.4092 ANGLE = 3764.4700 DIHED = 5360.1283 1-4 NB = 1783.0388 1-4 EEL = 24416.1985 VDWAALS = 29534.3282 EELEC = -311703.8178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 242881.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195560.8018 EKtot = 50029.7177 EPtot = -245590.5195 BOND = 1419.0584 ANGLE = 3665.7761 DIHED = 5385.1380 1-4 NB = 1768.3352 1-4 EEL = 24373.7504 VDWAALS = 30173.3388 EELEC = -312375.9163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 242882.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195560.4969 EKtot = 49883.1716 EPtot = -245443.6685 BOND = 1390.0860 ANGLE = 3756.1286 DIHED = 5378.9584 1-4 NB = 1772.9811 1-4 EEL = 24381.0830 VDWAALS = 29923.8551 EELEC = -312046.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 242883.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195559.9195 EKtot = 50038.0060 EPtot = -245597.9255 BOND = 1427.7797 ANGLE = 3696.4809 DIHED = 5340.6638 1-4 NB = 1800.5032 1-4 EEL = 24435.2282 VDWAALS = 29581.3893 EELEC = -311879.9705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 242884.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195560.4581 EKtot = 49807.9143 EPtot = -245368.3724 BOND = 1389.5773 ANGLE = 3729.2467 DIHED = 5402.3668 1-4 NB = 1798.0752 1-4 EEL = 24367.3118 VDWAALS = 29642.1260 EELEC = -311697.0762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 242885.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195560.3560 EKtot = 49913.4410 EPtot = -245473.7970 BOND = 1394.5822 ANGLE = 3659.0539 DIHED = 5420.0731 1-4 NB = 1824.2505 1-4 EEL = 24427.5783 VDWAALS = 30098.8183 EELEC = -312298.1534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 242886.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195560.4034 EKtot = 50101.6316 EPtot = -245662.0350 BOND = 1406.2258 ANGLE = 3681.1678 DIHED = 5391.4814 1-4 NB = 1809.2373 1-4 EEL = 24410.5465 VDWAALS = 30015.6865 EELEC = -312376.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 242887.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -195559.2976 EKtot = 49698.1492 EPtot = -245257.4468 BOND = 1375.6450 ANGLE = 3724.5827 DIHED = 5400.8453 1-4 NB = 1822.2080 1-4 EEL = 24458.0530 VDWAALS = 29772.3813 EELEC = -311811.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 242888.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195560.2125 EKtot = 49949.5233 EPtot = -245509.7358 BOND = 1363.1044 ANGLE = 3734.9578 DIHED = 5380.5994 1-4 NB = 1802.1330 1-4 EEL = 24431.1348 VDWAALS = 30031.7679 EELEC = -312253.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 242889.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195560.5968 EKtot = 49907.6484 EPtot = -245468.2453 BOND = 1416.4736 ANGLE = 3742.4399 DIHED = 5373.6809 1-4 NB = 1786.3928 1-4 EEL = 24423.2121 VDWAALS = 29793.1804 EELEC = -312003.6250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 242890.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195561.0947 EKtot = 49817.9231 EPtot = -245379.0178 BOND = 1405.6159 ANGLE = 3728.6331 DIHED = 5409.4500 1-4 NB = 1770.9581 1-4 EEL = 24410.3913 VDWAALS = 29976.3710 EELEC = -312080.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 242891.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195559.2644 EKtot = 49975.8159 EPtot = -245535.0804 BOND = 1467.6698 ANGLE = 3745.9490 DIHED = 5357.7379 1-4 NB = 1765.2832 1-4 EEL = 24387.9655 VDWAALS = 30173.6616 EELEC = -312433.3473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 242892.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195558.9127 EKtot = 49778.3791 EPtot = -245337.2918 BOND = 1440.3374 ANGLE = 3725.9139 DIHED = 5372.4442 1-4 NB = 1809.5397 1-4 EEL = 24336.0928 VDWAALS = 29933.1496 EELEC = -311954.7694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 242893.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195559.4984 EKtot = 49841.3293 EPtot = -245400.8278 BOND = 1390.2569 ANGLE = 3791.1798 DIHED = 5399.0319 1-4 NB = 1796.2327 1-4 EEL = 24439.8092 VDWAALS = 29538.4697 EELEC = -311755.8079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 242894.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195560.2016 EKtot = 49811.9092 EPtot = -245372.1107 BOND = 1424.3979 ANGLE = 3743.2311 DIHED = 5362.1066 1-4 NB = 1779.3110 1-4 EEL = 24245.7440 VDWAALS = 29715.3774 EELEC = -311642.2788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 242895.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195560.2499 EKtot = 49938.2166 EPtot = -245498.4666 BOND = 1352.1188 ANGLE = 3709.2641 DIHED = 5416.2471 1-4 NB = 1780.4048 1-4 EEL = 24351.0527 VDWAALS = 29549.1742 EELEC = -311656.7283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 242896.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195561.1675 EKtot = 49938.8721 EPtot = -245500.0396 BOND = 1403.0715 ANGLE = 3650.8628 DIHED = 5399.6266 1-4 NB = 1787.0098 1-4 EEL = 24506.7413 VDWAALS = 30282.5785 EELEC = -312529.9302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 242897.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195560.4590 EKtot = 49998.0245 EPtot = -245558.4835 BOND = 1443.6113 ANGLE = 3731.1378 DIHED = 5402.4589 1-4 NB = 1790.4117 1-4 EEL = 24380.6361 VDWAALS = 30085.0823 EELEC = -312391.8216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 242898.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195560.3203 EKtot = 49963.5612 EPtot = -245523.8815 BOND = 1409.1714 ANGLE = 3674.0398 DIHED = 5388.4366 1-4 NB = 1793.3654 1-4 EEL = 24402.9108 VDWAALS = 30138.5627 EELEC = -312330.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 242899.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195560.6994 EKtot = 49762.6870 EPtot = -245323.3864 BOND = 1469.9783 ANGLE = 3677.9097 DIHED = 5444.9392 1-4 NB = 1791.3461 1-4 EEL = 24345.6832 VDWAALS = 29680.2474 EELEC = -311733.4905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 242900.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195559.4328 EKtot = 49777.3358 EPtot = -245336.7685 BOND = 1408.3397 ANGLE = 3762.9091 DIHED = 5441.9072 1-4 NB = 1791.3715 1-4 EEL = 24429.8945 VDWAALS = 29841.4038 EELEC = -312012.5943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 242901.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195560.3494 EKtot = 49709.5662 EPtot = -245269.9156 BOND = 1413.0560 ANGLE = 3727.3003 DIHED = 5430.3340 1-4 NB = 1779.2273 1-4 EEL = 24329.4010 VDWAALS = 29436.2461 EELEC = -311385.4802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 242902.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195560.3682 EKtot = 49944.4142 EPtot = -245504.7823 BOND = 1364.6153 ANGLE = 3806.3362 DIHED = 5376.0079 1-4 NB = 1772.7211 1-4 EEL = 24416.4673 VDWAALS = 30315.0036 EELEC = -312555.9337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 242903.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195560.6245 EKtot = 49992.0995 EPtot = -245552.7240 BOND = 1352.4228 ANGLE = 3697.4263 DIHED = 5378.8758 1-4 NB = 1846.3871 1-4 EEL = 24451.5617 VDWAALS = 29874.8309 EELEC = -312154.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 242904.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195560.2563 EKtot = 49900.9006 EPtot = -245461.1570 BOND = 1440.5228 ANGLE = 3739.9247 DIHED = 5395.7826 1-4 NB = 1751.6058 1-4 EEL = 24327.3938 VDWAALS = 29878.7076 EELEC = -311995.0945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 242905.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195560.0420 EKtot = 50041.2820 EPtot = -245601.3240 BOND = 1422.4664 ANGLE = 3788.4172 DIHED = 5375.5057 1-4 NB = 1779.6621 1-4 EEL = 24302.6754 VDWAALS = 29909.1749 EELEC = -312179.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 242906.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195561.6992 EKtot = 50040.4696 EPtot = -245602.1688 BOND = 1376.5050 ANGLE = 3648.3509 DIHED = 5340.8532 1-4 NB = 1797.1192 1-4 EEL = 24450.3733 VDWAALS = 29640.9699 EELEC = -311856.3403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 242907.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195559.7578 EKtot = 50042.1768 EPtot = -245601.9346 BOND = 1393.5900 ANGLE = 3754.3634 DIHED = 5382.4393 1-4 NB = 1801.8923 1-4 EEL = 24452.6770 VDWAALS = 29863.9117 EELEC = -312250.8083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 242908.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195560.2147 EKtot = 49908.9102 EPtot = -245469.1249 BOND = 1441.9669 ANGLE = 3763.5702 DIHED = 5370.6551 1-4 NB = 1744.7998 1-4 EEL = 24297.2444 VDWAALS = 30141.9194 EELEC = -312229.2808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 242909.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195559.7375 EKtot = 49905.0217 EPtot = -245464.7592 BOND = 1418.6525 ANGLE = 3680.0037 DIHED = 5393.6895 1-4 NB = 1802.5348 1-4 EEL = 24465.2707 VDWAALS = 29733.6303 EELEC = -311958.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 242910.000 TEMP(K) = 304.87 PRESS = 0.0 Etot = -195560.8435 EKtot = 50272.0190 EPtot = -245832.8625 BOND = 1378.8845 ANGLE = 3722.3925 DIHED = 5395.7316 1-4 NB = 1774.7799 1-4 EEL = 24412.9881 VDWAALS = 29905.8640 EELEC = -312423.5032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 242911.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195560.4415 EKtot = 50052.4631 EPtot = -245612.9046 BOND = 1318.5589 ANGLE = 3716.0648 DIHED = 5390.8113 1-4 NB = 1815.7499 1-4 EEL = 24420.9259 VDWAALS = 29612.6127 EELEC = -311887.6280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 242912.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195559.2771 EKtot = 49879.3751 EPtot = -245438.6522 BOND = 1409.8515 ANGLE = 3704.6192 DIHED = 5383.5299 1-4 NB = 1796.4061 1-4 EEL = 24428.4817 VDWAALS = 29675.3620 EELEC = -311836.9026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 242913.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195559.2626 EKtot = 49828.4645 EPtot = -245387.7270 BOND = 1401.4639 ANGLE = 3723.2865 DIHED = 5365.1926 1-4 NB = 1794.4626 1-4 EEL = 24443.4463 VDWAALS = 29820.2850 EELEC = -311935.8639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 242914.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195559.5702 EKtot = 49867.5858 EPtot = -245427.1560 BOND = 1392.0563 ANGLE = 3747.5856 DIHED = 5354.5531 1-4 NB = 1799.8853 1-4 EEL = 24359.3990 VDWAALS = 30309.4784 EELEC = -312390.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 242915.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195559.1656 EKtot = 49806.4569 EPtot = -245365.6225 BOND = 1365.6517 ANGLE = 3832.8519 DIHED = 5376.4720 1-4 NB = 1764.0704 1-4 EEL = 24383.9249 VDWAALS = 29568.2770 EELEC = -311656.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 242916.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195560.4254 EKtot = 50099.4261 EPtot = -245659.8515 BOND = 1368.7645 ANGLE = 3746.7303 DIHED = 5351.4511 1-4 NB = 1795.0189 1-4 EEL = 24407.7583 VDWAALS = 30105.4482 EELEC = -312435.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 242917.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195560.4520 EKtot = 49845.1193 EPtot = -245405.5713 BOND = 1403.8114 ANGLE = 3722.6875 DIHED = 5412.8395 1-4 NB = 1815.3771 1-4 EEL = 24398.4836 VDWAALS = 29860.9927 EELEC = -312019.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 242918.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195560.6232 EKtot = 50109.9274 EPtot = -245670.5506 BOND = 1373.7543 ANGLE = 3692.8319 DIHED = 5403.8628 1-4 NB = 1784.5398 1-4 EEL = 24443.8765 VDWAALS = 29667.7705 EELEC = -312037.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 242919.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195560.7903 EKtot = 50072.1501 EPtot = -245632.9404 BOND = 1494.8284 ANGLE = 3689.8133 DIHED = 5426.4171 1-4 NB = 1790.7654 1-4 EEL = 24336.1328 VDWAALS = 29941.0222 EELEC = -312311.9195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 242920.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195560.7588 EKtot = 49956.6997 EPtot = -245517.4585 BOND = 1414.5923 ANGLE = 3766.2719 DIHED = 5325.2266 1-4 NB = 1785.7663 1-4 EEL = 24436.0434 VDWAALS = 30073.3743 EELEC = -312318.7334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 242921.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195560.1186 EKtot = 49747.0621 EPtot = -245307.1807 BOND = 1378.1238 ANGLE = 3718.2327 DIHED = 5378.5176 1-4 NB = 1796.3532 1-4 EEL = 24455.7471 VDWAALS = 30247.0904 EELEC = -312281.2455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 242922.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195560.8924 EKtot = 49818.4925 EPtot = -245379.3849 BOND = 1451.3585 ANGLE = 3733.5276 DIHED = 5382.3932 1-4 NB = 1780.5620 1-4 EEL = 24332.1462 VDWAALS = 29885.2223 EELEC = -311944.5947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 242923.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195559.5332 EKtot = 50020.3857 EPtot = -245579.9189 BOND = 1441.5415 ANGLE = 3798.2523 DIHED = 5355.2375 1-4 NB = 1786.5203 1-4 EEL = 24387.4120 VDWAALS = 30122.1362 EELEC = -312471.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 242924.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195561.1836 EKtot = 49931.5247 EPtot = -245492.7083 BOND = 1422.8247 ANGLE = 3701.1583 DIHED = 5383.0757 1-4 NB = 1780.4172 1-4 EEL = 24412.8343 VDWAALS = 29762.0149 EELEC = -311955.0334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 242925.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195558.7940 EKtot = 49760.6041 EPtot = -245319.3980 BOND = 1432.3331 ANGLE = 3712.0520 DIHED = 5371.6491 1-4 NB = 1782.3701 1-4 EEL = 24388.1182 VDWAALS = 30201.7352 EELEC = -312207.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 242926.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195559.3044 EKtot = 49991.0055 EPtot = -245550.3099 BOND = 1430.0101 ANGLE = 3734.0723 DIHED = 5369.8618 1-4 NB = 1788.0961 1-4 EEL = 24420.5015 VDWAALS = 29851.9905 EELEC = -312144.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 242927.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -195558.6580 EKtot = 49550.5944 EPtot = -245109.2524 BOND = 1379.3721 ANGLE = 3844.7201 DIHED = 5402.2693 1-4 NB = 1795.3357 1-4 EEL = 24420.7142 VDWAALS = 29395.8204 EELEC = -311347.4842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 242928.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -195559.4812 EKtot = 50119.6161 EPtot = -245679.0974 BOND = 1412.5377 ANGLE = 3815.3319 DIHED = 5371.2114 1-4 NB = 1740.5156 1-4 EEL = 24391.5970 VDWAALS = 30061.2226 EELEC = -312471.5136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 242929.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195560.2958 EKtot = 50010.5947 EPtot = -245570.8905 BOND = 1471.1586 ANGLE = 3789.4507 DIHED = 5410.9790 1-4 NB = 1757.7792 1-4 EEL = 24371.3309 VDWAALS = 30339.6825 EELEC = -312711.2714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 242930.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195559.6289 EKtot = 49900.7616 EPtot = -245460.3905 BOND = 1371.6398 ANGLE = 3774.1549 DIHED = 5364.8293 1-4 NB = 1810.1808 1-4 EEL = 24334.2275 VDWAALS = 29988.6108 EELEC = -312104.0336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 242931.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195560.0188 EKtot = 50108.9828 EPtot = -245669.0016 BOND = 1434.6359 ANGLE = 3713.3063 DIHED = 5368.5158 1-4 NB = 1795.8797 1-4 EEL = 24355.9464 VDWAALS = 29877.4816 EELEC = -312214.7674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 242932.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195561.0732 EKtot = 49930.5122 EPtot = -245491.5854 BOND = 1394.6021 ANGLE = 3642.7001 DIHED = 5448.4641 1-4 NB = 1818.9602 1-4 EEL = 24433.6683 VDWAALS = 29560.5613 EELEC = -311790.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 242933.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195560.2566 EKtot = 49900.6688 EPtot = -245460.9254 BOND = 1385.1470 ANGLE = 3699.8015 DIHED = 5356.3291 1-4 NB = 1836.0929 1-4 EEL = 24414.0107 VDWAALS = 29754.7746 EELEC = -311907.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 242934.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195560.3702 EKtot = 50016.2649 EPtot = -245576.6351 BOND = 1412.4872 ANGLE = 3703.3641 DIHED = 5426.6355 1-4 NB = 1766.8056 1-4 EEL = 24412.9013 VDWAALS = 29903.3100 EELEC = -312202.1388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 242935.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195560.7735 EKtot = 50023.0693 EPtot = -245583.8428 BOND = 1419.8940 ANGLE = 3704.9268 DIHED = 5419.8134 1-4 NB = 1818.1881 1-4 EEL = 24364.0028 VDWAALS = 29966.4361 EELEC = -312277.1039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 242936.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195561.1869 EKtot = 49864.5093 EPtot = -245425.6962 BOND = 1409.0375 ANGLE = 3732.4835 DIHED = 5405.3025 1-4 NB = 1784.5772 1-4 EEL = 24406.6067 VDWAALS = 30243.7479 EELEC = -312407.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 242937.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195559.1476 EKtot = 49780.8464 EPtot = -245339.9940 BOND = 1366.9407 ANGLE = 3742.5744 DIHED = 5403.9228 1-4 NB = 1786.8208 1-4 EEL = 24428.8006 VDWAALS = 30204.7780 EELEC = -312273.8312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 242938.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195560.5408 EKtot = 50046.4592 EPtot = -245606.9999 BOND = 1360.7516 ANGLE = 3767.6143 DIHED = 5386.1988 1-4 NB = 1788.0102 1-4 EEL = 24342.0857 VDWAALS = 29795.4758 EELEC = -312047.1362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 242939.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195562.1197 EKtot = 49948.6948 EPtot = -245510.8145 BOND = 1375.4256 ANGLE = 3719.5235 DIHED = 5439.5144 1-4 NB = 1799.4742 1-4 EEL = 24446.1228 VDWAALS = 29837.8053 EELEC = -312128.6803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 242940.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195559.5373 EKtot = 49808.5917 EPtot = -245368.1290 BOND = 1404.1419 ANGLE = 3739.0482 DIHED = 5427.7734 1-4 NB = 1820.3227 1-4 EEL = 24377.2165 VDWAALS = 29800.7071 EELEC = -311937.3388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 242941.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195560.3433 EKtot = 49912.9472 EPtot = -245473.2905 BOND = 1367.2353 ANGLE = 3759.8925 DIHED = 5481.4721 1-4 NB = 1771.8499 1-4 EEL = 24347.3339 VDWAALS = 29764.7278 EELEC = -311965.8020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 242942.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195559.9540 EKtot = 49705.2493 EPtot = -245265.2034 BOND = 1402.6940 ANGLE = 3775.7581 DIHED = 5412.3593 1-4 NB = 1768.8197 1-4 EEL = 24371.0057 VDWAALS = 29905.7303 EELEC = -311901.5705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 242943.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195559.6665 EKtot = 49947.4870 EPtot = -245507.1535 BOND = 1400.4144 ANGLE = 3769.3904 DIHED = 5366.1829 1-4 NB = 1761.3747 1-4 EEL = 24422.6191 VDWAALS = 30051.4797 EELEC = -312278.6146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 242944.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195560.0772 EKtot = 50156.4370 EPtot = -245716.5142 BOND = 1408.3766 ANGLE = 3748.7447 DIHED = 5372.5127 1-4 NB = 1784.4938 1-4 EEL = 24417.1818 VDWAALS = 30135.0876 EELEC = -312582.9114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1254E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 242945.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195560.8075 EKtot = 50103.3572 EPtot = -245664.1647 BOND = 1379.3813 ANGLE = 3725.2787 DIHED = 5417.6275 1-4 NB = 1804.4903 1-4 EEL = 24402.3373 VDWAALS = 29581.4865 EELEC = -311974.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 242946.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195560.5341 EKtot = 49992.8869 EPtot = -245553.4209 BOND = 1395.5271 ANGLE = 3667.1603 DIHED = 5405.9639 1-4 NB = 1807.3007 1-4 EEL = 24455.7669 VDWAALS = 29929.0151 EELEC = -312214.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 242947.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195560.2049 EKtot = 49811.3593 EPtot = -245371.5642 BOND = 1366.8896 ANGLE = 3671.4572 DIHED = 5414.5219 1-4 NB = 1770.1152 1-4 EEL = 24412.7775 VDWAALS = 29957.8658 EELEC = -311965.1914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 242948.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195559.9421 EKtot = 49837.1599 EPtot = -245397.1020 BOND = 1415.2124 ANGLE = 3728.8013 DIHED = 5391.2283 1-4 NB = 1793.7586 1-4 EEL = 24383.6088 VDWAALS = 30018.7822 EELEC = -312128.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 242949.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195559.0068 EKtot = 49769.2449 EPtot = -245328.2518 BOND = 1415.6376 ANGLE = 3718.5121 DIHED = 5364.5844 1-4 NB = 1789.0760 1-4 EEL = 24410.7596 VDWAALS = 29906.3583 EELEC = -311933.1797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 242950.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195560.0893 EKtot = 49836.3642 EPtot = -245396.4535 BOND = 1409.0758 ANGLE = 3729.8218 DIHED = 5391.4108 1-4 NB = 1763.2357 1-4 EEL = 24362.3473 VDWAALS = 30090.4457 EELEC = -312142.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 242951.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195559.7416 EKtot = 49731.7369 EPtot = -245291.4785 BOND = 1403.3690 ANGLE = 3772.2293 DIHED = 5379.9335 1-4 NB = 1773.5196 1-4 EEL = 24402.3462 VDWAALS = 29983.6158 EELEC = -312006.4919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 242952.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195560.3174 EKtot = 50067.8230 EPtot = -245628.1404 BOND = 1449.1681 ANGLE = 3722.4142 DIHED = 5402.4472 1-4 NB = 1781.3467 1-4 EEL = 24377.1349 VDWAALS = 30019.4922 EELEC = -312380.1437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 242953.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195560.8978 EKtot = 49823.6501 EPtot = -245384.5478 BOND = 1405.2902 ANGLE = 3725.3998 DIHED = 5431.2105 1-4 NB = 1790.8715 1-4 EEL = 24387.2366 VDWAALS = 29961.9249 EELEC = -312086.4813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 242954.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195562.4524 EKtot = 50044.2848 EPtot = -245606.7372 BOND = 1381.0414 ANGLE = 3665.8228 DIHED = 5412.2034 1-4 NB = 1803.2534 1-4 EEL = 24404.3386 VDWAALS = 29614.5063 EELEC = -311887.9031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 242955.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195561.1870 EKtot = 49990.1651 EPtot = -245551.3521 BOND = 1413.1425 ANGLE = 3762.2024 DIHED = 5402.7752 1-4 NB = 1775.8995 1-4 EEL = 24305.0511 VDWAALS = 29865.7572 EELEC = -312076.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 242956.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195560.8310 EKtot = 50077.5925 EPtot = -245638.4235 BOND = 1388.4062 ANGLE = 3712.2529 DIHED = 5391.3273 1-4 NB = 1801.0434 1-4 EEL = 24501.7327 VDWAALS = 29559.0357 EELEC = -311992.2217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 242957.000 TEMP(K) = 303.89 PRESS = 0.0 Etot = -195560.7139 EKtot = 50110.2611 EPtot = -245670.9750 BOND = 1381.0169 ANGLE = 3725.1714 DIHED = 5344.3890 1-4 NB = 1804.8426 1-4 EEL = 24388.9860 VDWAALS = 30114.1915 EELEC = -312429.5723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 242958.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195559.1113 EKtot = 49741.2942 EPtot = -245300.4055 BOND = 1434.4117 ANGLE = 3787.5372 DIHED = 5401.3859 1-4 NB = 1750.1601 1-4 EEL = 24373.7706 VDWAALS = 29742.4217 EELEC = -311790.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 242959.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195559.9661 EKtot = 49989.1227 EPtot = -245549.0888 BOND = 1407.1781 ANGLE = 3626.9271 DIHED = 5409.5344 1-4 NB = 1790.1805 1-4 EEL = 24466.2109 VDWAALS = 30120.2846 EELEC = -312369.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 242960.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195560.5598 EKtot = 49838.7119 EPtot = -245399.2717 BOND = 1412.3860 ANGLE = 3769.7480 DIHED = 5376.9051 1-4 NB = 1775.0739 1-4 EEL = 24323.6990 VDWAALS = 29833.4166 EELEC = -311890.5003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 242961.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195560.4792 EKtot = 49945.2853 EPtot = -245505.7644 BOND = 1438.9839 ANGLE = 3748.3483 DIHED = 5418.3844 1-4 NB = 1751.9255 1-4 EEL = 24341.6909 VDWAALS = 30376.0618 EELEC = -312581.1591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 242962.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195561.2033 EKtot = 49846.5998 EPtot = -245407.8032 BOND = 1370.2140 ANGLE = 3657.7928 DIHED = 5404.9304 1-4 NB = 1782.9435 1-4 EEL = 24439.8198 VDWAALS = 29526.7093 EELEC = -311590.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 242963.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195559.8674 EKtot = 49845.5318 EPtot = -245405.3992 BOND = 1359.9789 ANGLE = 3728.7499 DIHED = 5443.4451 1-4 NB = 1778.2048 1-4 EEL = 24389.6623 VDWAALS = 29988.4016 EELEC = -312093.8420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 242964.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195560.5226 EKtot = 49787.8564 EPtot = -245348.3791 BOND = 1404.0949 ANGLE = 3723.2843 DIHED = 5384.5727 1-4 NB = 1806.3060 1-4 EEL = 24474.3754 VDWAALS = 29799.7375 EELEC = -311940.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 242965.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195560.7896 EKtot = 49750.6398 EPtot = -245311.4294 BOND = 1430.7659 ANGLE = 3698.6913 DIHED = 5375.6333 1-4 NB = 1785.3318 1-4 EEL = 24459.2240 VDWAALS = 30065.0844 EELEC = -312126.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 242966.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195558.8945 EKtot = 49843.3853 EPtot = -245402.2799 BOND = 1381.9901 ANGLE = 3728.3145 DIHED = 5402.7146 1-4 NB = 1789.3858 1-4 EEL = 24411.9296 VDWAALS = 29950.2577 EELEC = -312066.8721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 242967.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195559.9912 EKtot = 50008.2060 EPtot = -245568.1972 BOND = 1387.0149 ANGLE = 3729.1019 DIHED = 5404.2339 1-4 NB = 1763.1172 1-4 EEL = 24392.8417 VDWAALS = 30131.2102 EELEC = -312375.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 242968.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195560.7003 EKtot = 50058.1008 EPtot = -245618.8011 BOND = 1380.8641 ANGLE = 3699.3033 DIHED = 5395.7645 1-4 NB = 1799.0184 1-4 EEL = 24376.3871 VDWAALS = 30049.8884 EELEC = -312320.0268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 242969.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195560.7283 EKtot = 50043.2320 EPtot = -245603.9603 BOND = 1398.4573 ANGLE = 3726.9735 DIHED = 5378.9246 1-4 NB = 1814.2795 1-4 EEL = 24363.5433 VDWAALS = 30100.0931 EELEC = -312386.2316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 242970.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195561.5187 EKtot = 49889.9191 EPtot = -245451.4378 BOND = 1379.1877 ANGLE = 3705.7603 DIHED = 5358.7415 1-4 NB = 1786.1505 1-4 EEL = 24384.5092 VDWAALS = 29761.4526 EELEC = -311827.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 242971.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195559.9434 EKtot = 49685.4677 EPtot = -245245.4111 BOND = 1384.6306 ANGLE = 3678.0603 DIHED = 5415.3220 1-4 NB = 1787.8480 1-4 EEL = 24379.1551 VDWAALS = 29364.5017 EELEC = -311254.9289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 242972.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195558.8243 EKtot = 49817.0459 EPtot = -245375.8701 BOND = 1383.2605 ANGLE = 3646.8628 DIHED = 5361.1418 1-4 NB = 1791.8755 1-4 EEL = 24423.6596 VDWAALS = 30030.8260 EELEC = -312013.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 242973.000 TEMP(K) = 304.39 PRESS = 0.0 Etot = -195560.8516 EKtot = 50192.0107 EPtot = -245752.8623 BOND = 1347.4150 ANGLE = 3670.5805 DIHED = 5384.3277 1-4 NB = 1812.5821 1-4 EEL = 24447.9485 VDWAALS = 29794.7350 EELEC = -312210.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 242974.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195560.6323 EKtot = 50028.7236 EPtot = -245589.3558 BOND = 1345.4551 ANGLE = 3749.8805 DIHED = 5368.2058 1-4 NB = 1795.6911 1-4 EEL = 24349.8243 VDWAALS = 29564.3643 EELEC = -311762.7768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 242975.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195560.5764 EKtot = 49994.7241 EPtot = -245555.3005 BOND = 1359.8064 ANGLE = 3730.0967 DIHED = 5396.0599 1-4 NB = 1797.8173 1-4 EEL = 24442.1512 VDWAALS = 29848.9957 EELEC = -312130.2276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 242976.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -195559.4201 EKtot = 49637.1377 EPtot = -245196.5578 BOND = 1374.6361 ANGLE = 3788.4943 DIHED = 5419.2812 1-4 NB = 1775.5610 1-4 EEL = 24358.4733 VDWAALS = 30125.5306 EELEC = -312038.5343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 242977.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195561.0236 EKtot = 49809.8636 EPtot = -245370.8872 BOND = 1351.8751 ANGLE = 3719.4366 DIHED = 5389.2348 1-4 NB = 1793.6627 1-4 EEL = 24305.0730 VDWAALS = 29887.4300 EELEC = -311817.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 242978.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195561.2831 EKtot = 49881.4331 EPtot = -245442.7161 BOND = 1363.1578 ANGLE = 3670.3579 DIHED = 5350.6994 1-4 NB = 1779.8996 1-4 EEL = 24420.2882 VDWAALS = 29873.2399 EELEC = -311900.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 242979.000 TEMP(K) = 304.33 PRESS = 0.0 Etot = -195559.8198 EKtot = 50182.1240 EPtot = -245741.9437 BOND = 1464.4694 ANGLE = 3744.7204 DIHED = 5392.5089 1-4 NB = 1733.4933 1-4 EEL = 24337.6494 VDWAALS = 30288.6529 EELEC = -312703.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 242980.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195561.6425 EKtot = 50116.2088 EPtot = -245677.8513 BOND = 1399.7285 ANGLE = 3756.5810 DIHED = 5361.5948 1-4 NB = 1761.7961 1-4 EEL = 24313.9042 VDWAALS = 29966.9155 EELEC = -312238.3715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 242981.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195559.9532 EKtot = 49718.3102 EPtot = -245278.2634 BOND = 1458.1583 ANGLE = 3759.7149 DIHED = 5391.4776 1-4 NB = 1789.6760 1-4 EEL = 24373.2849 VDWAALS = 30061.2408 EELEC = -312111.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 242982.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195559.9653 EKtot = 49924.8141 EPtot = -245484.7793 BOND = 1389.2144 ANGLE = 3748.1172 DIHED = 5374.5086 1-4 NB = 1804.9751 1-4 EEL = 24466.2993 VDWAALS = 30139.5478 EELEC = -312407.4417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 242983.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195560.1685 EKtot = 50017.5332 EPtot = -245577.7017 BOND = 1475.5696 ANGLE = 3711.1895 DIHED = 5345.5032 1-4 NB = 1770.6393 1-4 EEL = 24353.9240 VDWAALS = 30244.5049 EELEC = -312479.0321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 242984.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195562.5974 EKtot = 50083.6207 EPtot = -245646.2180 BOND = 1355.8822 ANGLE = 3768.7846 DIHED = 5426.2816 1-4 NB = 1798.1624 1-4 EEL = 24344.3665 VDWAALS = 29694.3010 EELEC = -312033.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 242985.000 TEMP(K) = 299.78 PRESS = 0.0 Etot = -195559.6646 EKtot = 49431.8068 EPtot = -244991.4714 BOND = 1425.0523 ANGLE = 3792.6340 DIHED = 5395.8888 1-4 NB = 1798.8236 1-4 EEL = 24375.4625 VDWAALS = 29642.6626 EELEC = -311421.9953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 242986.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195560.8640 EKtot = 50067.7166 EPtot = -245628.5806 BOND = 1393.3157 ANGLE = 3774.3132 DIHED = 5402.0873 1-4 NB = 1761.8396 1-4 EEL = 24328.4383 VDWAALS = 30039.6794 EELEC = -312328.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 242987.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195560.6870 EKtot = 49825.7289 EPtot = -245386.4159 BOND = 1400.3756 ANGLE = 3776.5651 DIHED = 5406.4086 1-4 NB = 1807.8080 1-4 EEL = 24438.3467 VDWAALS = 30156.6116 EELEC = -312372.5315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 242988.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195560.7389 EKtot = 49766.6538 EPtot = -245327.3927 BOND = 1397.4390 ANGLE = 3755.9223 DIHED = 5387.6078 1-4 NB = 1806.1674 1-4 EEL = 24395.4399 VDWAALS = 29670.3256 EELEC = -311740.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 242989.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195560.3653 EKtot = 49751.1099 EPtot = -245311.4752 BOND = 1431.7463 ANGLE = 3779.7467 DIHED = 5420.8886 1-4 NB = 1801.1577 1-4 EEL = 24350.6820 VDWAALS = 29715.8161 EELEC = -311811.5125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 242990.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -195560.7508 EKtot = 50147.2395 EPtot = -245707.9903 BOND = 1466.4188 ANGLE = 3753.5381 DIHED = 5398.3315 1-4 NB = 1799.2813 1-4 EEL = 24384.6275 VDWAALS = 30228.9218 EELEC = -312739.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 242991.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195560.6992 EKtot = 50126.2439 EPtot = -245686.9431 BOND = 1371.9030 ANGLE = 3785.2780 DIHED = 5354.8449 1-4 NB = 1838.0736 1-4 EEL = 24384.4415 VDWAALS = 29979.6396 EELEC = -312401.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 242992.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195559.5619 EKtot = 49719.6866 EPtot = -245279.2485 BOND = 1352.6891 ANGLE = 3785.0610 DIHED = 5422.7655 1-4 NB = 1808.5608 1-4 EEL = 24363.7497 VDWAALS = 29795.9279 EELEC = -311808.0025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 242993.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195559.6043 EKtot = 49892.1276 EPtot = -245451.7319 BOND = 1411.3702 ANGLE = 3750.1344 DIHED = 5372.6603 1-4 NB = 1789.2265 1-4 EEL = 24386.1473 VDWAALS = 29370.7045 EELEC = -311531.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3171E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 242994.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195560.2058 EKtot = 49987.7257 EPtot = -245547.9315 BOND = 1413.9080 ANGLE = 3724.1958 DIHED = 5410.9308 1-4 NB = 1787.7462 1-4 EEL = 24416.3552 VDWAALS = 29793.7374 EELEC = -312094.8049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 242995.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195560.6983 EKtot = 49966.2803 EPtot = -245526.9786 BOND = 1387.0057 ANGLE = 3720.5615 DIHED = 5431.2980 1-4 NB = 1786.6791 1-4 EEL = 24435.3897 VDWAALS = 30145.7555 EELEC = -312433.6681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 242996.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -195559.6654 EKtot = 49567.4652 EPtot = -245127.1306 BOND = 1410.3050 ANGLE = 3733.3780 DIHED = 5402.5054 1-4 NB = 1793.4847 1-4 EEL = 24376.7675 VDWAALS = 29713.8613 EELEC = -311557.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 242997.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195561.0602 EKtot = 49991.7530 EPtot = -245552.8132 BOND = 1417.7069 ANGLE = 3693.0835 DIHED = 5358.8580 1-4 NB = 1765.1418 1-4 EEL = 24399.4749 VDWAALS = 30177.3937 EELEC = -312364.4720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 242998.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195560.4726 EKtot = 49919.4685 EPtot = -245479.9411 BOND = 1374.4635 ANGLE = 3742.0481 DIHED = 5451.9179 1-4 NB = 1785.8336 1-4 EEL = 24467.9640 VDWAALS = 29920.5777 EELEC = -312222.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 242999.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195559.3364 EKtot = 49749.3757 EPtot = -245308.7121 BOND = 1424.1454 ANGLE = 3660.0449 DIHED = 5425.1900 1-4 NB = 1792.5953 1-4 EEL = 24417.0571 VDWAALS = 29822.5087 EELEC = -311850.2536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2194E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 243000.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195558.6083 EKtot = 49787.1334 EPtot = -245345.7418 BOND = 1436.6370 ANGLE = 3724.2397 DIHED = 5360.4761 1-4 NB = 1758.1586 1-4 EEL = 24335.9176 VDWAALS = 30175.3816 EELEC = -312136.5523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 243001.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195561.1796 EKtot = 49978.6453 EPtot = -245539.8249 BOND = 1390.4534 ANGLE = 3771.9378 DIHED = 5372.9448 1-4 NB = 1770.4873 1-4 EEL = 24329.7597 VDWAALS = 30290.3572 EELEC = -312465.7651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 243002.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195560.8258 EKtot = 49720.7563 EPtot = -245281.5821 BOND = 1361.4041 ANGLE = 3737.7720 DIHED = 5395.4413 1-4 NB = 1785.6299 1-4 EEL = 24448.6969 VDWAALS = 29759.4174 EELEC = -311769.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 243003.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195561.8397 EKtot = 49802.0605 EPtot = -245363.9002 BOND = 1397.4465 ANGLE = 3689.2349 DIHED = 5400.1282 1-4 NB = 1797.8772 1-4 EEL = 24369.0616 VDWAALS = 29888.8073 EELEC = -311906.4558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 243004.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195560.2222 EKtot = 49675.1650 EPtot = -245235.3872 BOND = 1382.5201 ANGLE = 3787.3947 DIHED = 5344.9000 1-4 NB = 1785.5617 1-4 EEL = 24388.8212 VDWAALS = 29799.3011 EELEC = -311723.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 243005.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195561.6787 EKtot = 49833.8374 EPtot = -245395.5161 BOND = 1436.9467 ANGLE = 3657.7917 DIHED = 5412.9713 1-4 NB = 1781.1870 1-4 EEL = 24404.5951 VDWAALS = 29784.7976 EELEC = -311873.8053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 243006.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195559.5361 EKtot = 49830.2933 EPtot = -245389.8295 BOND = 1388.2002 ANGLE = 3771.0460 DIHED = 5375.0221 1-4 NB = 1786.7034 1-4 EEL = 24396.2492 VDWAALS = 29794.6014 EELEC = -311901.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 243007.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195561.3937 EKtot = 50015.0023 EPtot = -245576.3960 BOND = 1414.3861 ANGLE = 3755.3807 DIHED = 5352.7373 1-4 NB = 1802.2667 1-4 EEL = 24386.3288 VDWAALS = 29853.1343 EELEC = -312140.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 243008.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195560.1171 EKtot = 49846.9386 EPtot = -245407.0557 BOND = 1405.0585 ANGLE = 3744.7035 DIHED = 5337.2171 1-4 NB = 1795.9884 1-4 EEL = 24431.9161 VDWAALS = 29895.1613 EELEC = -312017.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 243009.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195559.9808 EKtot = 49732.8323 EPtot = -245292.8131 BOND = 1429.5458 ANGLE = 3774.2677 DIHED = 5361.5502 1-4 NB = 1781.9713 1-4 EEL = 24369.8151 VDWAALS = 30041.6027 EELEC = -312051.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 243010.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195560.0071 EKtot = 50011.3279 EPtot = -245571.3351 BOND = 1415.5857 ANGLE = 3695.6205 DIHED = 5326.7051 1-4 NB = 1766.4667 1-4 EEL = 24420.1156 VDWAALS = 30238.3125 EELEC = -312434.1411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 243011.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195561.6445 EKtot = 50009.0995 EPtot = -245570.7440 BOND = 1349.8751 ANGLE = 3620.5797 DIHED = 5409.0293 1-4 NB = 1811.5783 1-4 EEL = 24450.4843 VDWAALS = 30244.3764 EELEC = -312456.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7539E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 243012.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195558.9343 EKtot = 49797.7315 EPtot = -245356.6658 BOND = 1386.9064 ANGLE = 3728.4671 DIHED = 5341.8519 1-4 NB = 1808.4095 1-4 EEL = 24441.4735 VDWAALS = 29612.1669 EELEC = -311675.9412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 243013.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195559.4447 EKtot = 49893.8863 EPtot = -245453.3310 BOND = 1432.4967 ANGLE = 3746.0711 DIHED = 5418.6675 1-4 NB = 1792.1950 1-4 EEL = 24391.9034 VDWAALS = 29701.0321 EELEC = -311935.6967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 243014.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195560.0930 EKtot = 49740.7928 EPtot = -245300.8857 BOND = 1417.6143 ANGLE = 3702.7296 DIHED = 5366.9396 1-4 NB = 1788.3113 1-4 EEL = 24407.1328 VDWAALS = 29717.3896 EELEC = -311701.0029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 243015.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195560.3631 EKtot = 49988.3721 EPtot = -245548.7352 BOND = 1411.9562 ANGLE = 3764.4575 DIHED = 5355.2634 1-4 NB = 1804.6852 1-4 EEL = 24391.2370 VDWAALS = 29725.3430 EELEC = -312001.6776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 243016.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195560.9650 EKtot = 50002.6494 EPtot = -245563.6144 BOND = 1374.8179 ANGLE = 3669.8047 DIHED = 5382.3782 1-4 NB = 1813.5056 1-4 EEL = 24370.5375 VDWAALS = 29415.2403 EELEC = -311589.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 243017.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195559.9063 EKtot = 49834.6831 EPtot = -245394.5895 BOND = 1382.7079 ANGLE = 3679.0284 DIHED = 5393.3427 1-4 NB = 1767.3255 1-4 EEL = 24430.2325 VDWAALS = 29618.6920 EELEC = -311665.9185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 243018.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195560.2866 EKtot = 50114.2915 EPtot = -245674.5781 BOND = 1420.5041 ANGLE = 3682.1596 DIHED = 5359.7381 1-4 NB = 1742.4789 1-4 EEL = 24373.5168 VDWAALS = 29689.9031 EELEC = -311942.8787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 243019.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195560.3551 EKtot = 49756.8393 EPtot = -245317.1943 BOND = 1403.6268 ANGLE = 3713.5588 DIHED = 5359.0071 1-4 NB = 1790.9075 1-4 EEL = 24304.6131 VDWAALS = 29897.1282 EELEC = -311786.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 243020.000 TEMP(K) = 305.07 PRESS = 0.0 Etot = -195560.0962 EKtot = 50305.6483 EPtot = -245865.7445 BOND = 1368.7355 ANGLE = 3761.7722 DIHED = 5385.7826 1-4 NB = 1787.2731 1-4 EEL = 24419.0927 VDWAALS = 30498.8574 EELEC = -313087.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 243021.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195559.3205 EKtot = 49889.0730 EPtot = -245448.3935 BOND = 1437.0699 ANGLE = 3693.8638 DIHED = 5424.3716 1-4 NB = 1788.5276 1-4 EEL = 24406.1934 VDWAALS = 29849.5625 EELEC = -312047.9822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 243022.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195558.9768 EKtot = 49787.6165 EPtot = -245346.5932 BOND = 1411.5878 ANGLE = 3678.6675 DIHED = 5431.9668 1-4 NB = 1785.8422 1-4 EEL = 24386.3038 VDWAALS = 29553.0305 EELEC = -311593.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 243023.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195560.2702 EKtot = 49836.0377 EPtot = -245396.3079 BOND = 1378.3237 ANGLE = 3626.9240 DIHED = 5379.8129 1-4 NB = 1847.2943 1-4 EEL = 24410.8745 VDWAALS = 29782.5697 EELEC = -311822.1070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 243024.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195561.6073 EKtot = 50008.7167 EPtot = -245570.3240 BOND = 1416.6295 ANGLE = 3699.4354 DIHED = 5375.6599 1-4 NB = 1784.8759 1-4 EEL = 24420.7053 VDWAALS = 30066.3932 EELEC = -312334.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 243025.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195560.9072 EKtot = 49908.9217 EPtot = -245469.8289 BOND = 1377.5090 ANGLE = 3645.4176 DIHED = 5374.9115 1-4 NB = 1813.8862 1-4 EEL = 24379.0180 VDWAALS = 29855.6646 EELEC = -311916.2358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 243026.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195560.4841 EKtot = 50076.8581 EPtot = -245637.3421 BOND = 1370.0256 ANGLE = 3737.8615 DIHED = 5370.8657 1-4 NB = 1791.3288 1-4 EEL = 24429.1194 VDWAALS = 30204.0202 EELEC = -312540.5633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 243027.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195560.6098 EKtot = 49859.7384 EPtot = -245420.3482 BOND = 1418.6219 ANGLE = 3661.5283 DIHED = 5355.2195 1-4 NB = 1844.4039 1-4 EEL = 24401.6775 VDWAALS = 29498.9453 EELEC = -311600.7445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 243028.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195559.3210 EKtot = 50047.0905 EPtot = -245606.4116 BOND = 1382.0649 ANGLE = 3680.9933 DIHED = 5384.9516 1-4 NB = 1796.7257 1-4 EEL = 24425.8229 VDWAALS = 30423.9049 EELEC = -312700.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 243029.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195561.6910 EKtot = 50061.8783 EPtot = -245623.5693 BOND = 1366.6504 ANGLE = 3632.0579 DIHED = 5363.3829 1-4 NB = 1805.3304 1-4 EEL = 24407.1492 VDWAALS = 29910.1872 EELEC = -312108.3272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 243030.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195559.8966 EKtot = 49867.1588 EPtot = -245427.0555 BOND = 1322.4787 ANGLE = 3701.1735 DIHED = 5394.5200 1-4 NB = 1774.4527 1-4 EEL = 24399.0624 VDWAALS = 30071.9561 EELEC = -312090.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 243031.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195560.1077 EKtot = 49727.5573 EPtot = -245287.6650 BOND = 1385.3691 ANGLE = 3662.3398 DIHED = 5415.5156 1-4 NB = 1820.0107 1-4 EEL = 24427.0466 VDWAALS = 30187.4279 EELEC = -312185.3747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 243032.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195559.4671 EKtot = 49712.7101 EPtot = -245272.1772 BOND = 1383.2622 ANGLE = 3715.2525 DIHED = 5417.1427 1-4 NB = 1783.1080 1-4 EEL = 24374.0828 VDWAALS = 29909.9447 EELEC = -311854.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 243033.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195560.4256 EKtot = 49828.1481 EPtot = -245388.5737 BOND = 1385.7960 ANGLE = 3665.6994 DIHED = 5366.4723 1-4 NB = 1772.0621 1-4 EEL = 24464.3492 VDWAALS = 30382.6329 EELEC = -312425.5857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 243034.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195560.7830 EKtot = 50117.6775 EPtot = -245678.4605 BOND = 1367.0763 ANGLE = 3572.9402 DIHED = 5387.9640 1-4 NB = 1800.8723 1-4 EEL = 24340.9297 VDWAALS = 29575.8071 EELEC = -311724.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 243035.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195559.5832 EKtot = 49840.8247 EPtot = -245400.4079 BOND = 1332.3263 ANGLE = 3692.4159 DIHED = 5380.4790 1-4 NB = 1815.7376 1-4 EEL = 24467.5649 VDWAALS = 29810.9185 EELEC = -311899.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 243036.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -195561.4057 EKtot = 50172.4878 EPtot = -245733.8934 BOND = 1401.2958 ANGLE = 3669.8459 DIHED = 5386.8669 1-4 NB = 1806.3079 1-4 EEL = 24431.6356 VDWAALS = 29612.6817 EELEC = -312042.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 243037.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195560.1148 EKtot = 49882.1140 EPtot = -245442.2288 BOND = 1408.6682 ANGLE = 3757.6922 DIHED = 5401.0609 1-4 NB = 1768.9622 1-4 EEL = 24349.1736 VDWAALS = 30146.7505 EELEC = -312274.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 243038.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195560.3198 EKtot = 50076.2844 EPtot = -245636.6042 BOND = 1376.7952 ANGLE = 3684.5979 DIHED = 5420.8162 1-4 NB = 1779.3046 1-4 EEL = 24375.6986 VDWAALS = 30060.3171 EELEC = -312334.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 243039.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -195559.0683 EKtot = 49682.7952 EPtot = -245241.8635 BOND = 1431.7368 ANGLE = 3774.5889 DIHED = 5427.8155 1-4 NB = 1767.3733 1-4 EEL = 24371.1039 VDWAALS = 30084.2930 EELEC = -312098.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 243040.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195561.0451 EKtot = 49855.2977 EPtot = -245416.3428 BOND = 1388.8363 ANGLE = 3667.0903 DIHED = 5365.1176 1-4 NB = 1814.1094 1-4 EEL = 24458.3677 VDWAALS = 29895.0395 EELEC = -312004.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 243041.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195560.3193 EKtot = 50056.0800 EPtot = -245616.3992 BOND = 1408.4067 ANGLE = 3723.3284 DIHED = 5338.7509 1-4 NB = 1805.9582 1-4 EEL = 24452.9665 VDWAALS = 29947.4730 EELEC = -312293.2830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 243042.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195561.7395 EKtot = 49825.1426 EPtot = -245386.8821 BOND = 1352.3462 ANGLE = 3710.4010 DIHED = 5390.5181 1-4 NB = 1764.4836 1-4 EEL = 24342.2581 VDWAALS = 30030.1686 EELEC = -311977.0577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 243043.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195559.9010 EKtot = 49911.1683 EPtot = -245471.0693 BOND = 1352.9645 ANGLE = 3731.8150 DIHED = 5361.5298 1-4 NB = 1796.9417 1-4 EEL = 24421.1550 VDWAALS = 30078.2182 EELEC = -312213.6936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 243044.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195561.5550 EKtot = 49874.7729 EPtot = -245436.3279 BOND = 1443.5883 ANGLE = 3645.9028 DIHED = 5397.8925 1-4 NB = 1785.8258 1-4 EEL = 24394.3916 VDWAALS = 29316.7979 EELEC = -311420.7267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 243045.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195561.9948 EKtot = 49856.7915 EPtot = -245418.7864 BOND = 1433.9479 ANGLE = 3753.8621 DIHED = 5388.7238 1-4 NB = 1771.8007 1-4 EEL = 24368.7002 VDWAALS = 30000.9980 EELEC = -312136.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 243046.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195559.9481 EKtot = 49962.7559 EPtot = -245522.7041 BOND = 1408.3402 ANGLE = 3632.7590 DIHED = 5341.8792 1-4 NB = 1821.8684 1-4 EEL = 24407.1808 VDWAALS = 29652.7364 EELEC = -311787.4681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 243047.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195561.2909 EKtot = 50038.3547 EPtot = -245599.6456 BOND = 1359.0358 ANGLE = 3704.3365 DIHED = 5395.7075 1-4 NB = 1775.2993 1-4 EEL = 24386.4046 VDWAALS = 29980.0446 EELEC = -312200.4740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 243048.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195560.3189 EKtot = 50013.1893 EPtot = -245573.5082 BOND = 1394.7618 ANGLE = 3715.1624 DIHED = 5413.6078 1-4 NB = 1776.0801 1-4 EEL = 24384.2112 VDWAALS = 29864.8224 EELEC = -312122.1539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 243049.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195561.5082 EKtot = 49925.1756 EPtot = -245486.6838 BOND = 1389.4416 ANGLE = 3649.1748 DIHED = 5382.1635 1-4 NB = 1767.5771 1-4 EEL = 24379.5966 VDWAALS = 30134.6549 EELEC = -312189.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 243050.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195560.9340 EKtot = 49914.5751 EPtot = -245475.5091 BOND = 1385.4039 ANGLE = 3736.4836 DIHED = 5392.7362 1-4 NB = 1819.3428 1-4 EEL = 24363.2193 VDWAALS = 29964.0119 EELEC = -312136.7067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 243051.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195561.3570 EKtot = 49854.9973 EPtot = -245416.3543 BOND = 1359.2749 ANGLE = 3633.2518 DIHED = 5380.2541 1-4 NB = 1783.2530 1-4 EEL = 24453.3075 VDWAALS = 29783.4733 EELEC = -311809.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 243052.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195562.1843 EKtot = 49720.4318 EPtot = -245282.6162 BOND = 1360.5137 ANGLE = 3711.2294 DIHED = 5397.5737 1-4 NB = 1816.1129 1-4 EEL = 24379.3079 VDWAALS = 29444.2120 EELEC = -311391.5657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 243053.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195559.9569 EKtot = 49978.4653 EPtot = -245538.4223 BOND = 1411.3355 ANGLE = 3654.9856 DIHED = 5394.4600 1-4 NB = 1809.2106 1-4 EEL = 24435.0190 VDWAALS = 30208.9624 EELEC = -312452.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 243054.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195560.5644 EKtot = 49858.1295 EPtot = -245418.6939 BOND = 1376.5650 ANGLE = 3696.5523 DIHED = 5440.0249 1-4 NB = 1772.5028 1-4 EEL = 24343.3541 VDWAALS = 30098.5862 EELEC = -312146.2791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 243055.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195561.1910 EKtot = 49943.1651 EPtot = -245504.3561 BOND = 1368.3656 ANGLE = 3656.2003 DIHED = 5382.8958 1-4 NB = 1803.2078 1-4 EEL = 24412.4798 VDWAALS = 29736.9411 EELEC = -311864.4466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 243056.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195559.5092 EKtot = 49886.5310 EPtot = -245446.0402 BOND = 1432.6975 ANGLE = 3685.5389 DIHED = 5389.9730 1-4 NB = 1778.4435 1-4 EEL = 24351.3823 VDWAALS = 29819.5626 EELEC = -311903.6380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 243057.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195561.9715 EKtot = 49912.3707 EPtot = -245474.3422 BOND = 1411.5984 ANGLE = 3633.1220 DIHED = 5367.5656 1-4 NB = 1777.8981 1-4 EEL = 24372.1516 VDWAALS = 29690.3913 EELEC = -311727.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 243058.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195560.4795 EKtot = 49848.3059 EPtot = -245408.7854 BOND = 1356.7401 ANGLE = 3732.4651 DIHED = 5374.5938 1-4 NB = 1825.6147 1-4 EEL = 24400.5094 VDWAALS = 29714.8131 EELEC = -311813.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 243059.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195561.8663 EKtot = 49867.8645 EPtot = -245429.7308 BOND = 1377.9388 ANGLE = 3705.8029 DIHED = 5372.7274 1-4 NB = 1791.5179 1-4 EEL = 24403.0552 VDWAALS = 30227.1119 EELEC = -312307.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 243060.000 TEMP(K) = 304.49 PRESS = 0.0 Etot = -195561.0685 EKtot = 50208.8940 EPtot = -245769.9625 BOND = 1380.1350 ANGLE = 3700.6980 DIHED = 5413.4296 1-4 NB = 1803.4980 1-4 EEL = 24374.1860 VDWAALS = 29980.4366 EELEC = -312422.3458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 243061.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195561.3250 EKtot = 49715.9430 EPtot = -245277.2680 BOND = 1369.0081 ANGLE = 3690.6444 DIHED = 5403.2117 1-4 NB = 1799.7010 1-4 EEL = 24332.7308 VDWAALS = 30052.3098 EELEC = -311924.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 243062.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195561.4207 EKtot = 49824.7183 EPtot = -245386.1390 BOND = 1415.2142 ANGLE = 3718.8963 DIHED = 5362.7814 1-4 NB = 1792.1882 1-4 EEL = 24393.0325 VDWAALS = 29414.4390 EELEC = -311482.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 243063.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195562.3075 EKtot = 50062.5866 EPtot = -245624.8942 BOND = 1379.3707 ANGLE = 3671.7604 DIHED = 5411.7870 1-4 NB = 1793.0469 1-4 EEL = 24415.9360 VDWAALS = 29962.0763 EELEC = -312258.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 243064.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195560.5823 EKtot = 49797.8992 EPtot = -245358.4815 BOND = 1392.8991 ANGLE = 3794.7349 DIHED = 5379.7100 1-4 NB = 1803.6954 1-4 EEL = 24416.3164 VDWAALS = 29669.2619 EELEC = -311815.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 243065.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195559.4859 EKtot = 50011.3624 EPtot = -245570.8484 BOND = 1416.0584 ANGLE = 3722.9706 DIHED = 5416.5915 1-4 NB = 1797.9797 1-4 EEL = 24367.6106 VDWAALS = 29801.0844 EELEC = -312093.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 243066.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195561.7124 EKtot = 50168.6081 EPtot = -245730.3205 BOND = 1438.6230 ANGLE = 3834.0902 DIHED = 5400.1626 1-4 NB = 1754.6896 1-4 EEL = 24333.0611 VDWAALS = 30019.7448 EELEC = -312510.6918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 243067.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195562.5702 EKtot = 50050.4425 EPtot = -245613.0127 BOND = 1397.8278 ANGLE = 3711.8476 DIHED = 5412.1972 1-4 NB = 1777.5987 1-4 EEL = 24416.8021 VDWAALS = 29838.5577 EELEC = -312167.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 243068.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195560.4523 EKtot = 50058.2588 EPtot = -245618.7111 BOND = 1436.9626 ANGLE = 3775.1557 DIHED = 5361.8592 1-4 NB = 1813.8618 1-4 EEL = 24340.2508 VDWAALS = 30138.5487 EELEC = -312485.3498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 243069.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195560.7378 EKtot = 49969.4787 EPtot = -245530.2165 BOND = 1345.8608 ANGLE = 3745.4682 DIHED = 5380.3179 1-4 NB = 1792.9440 1-4 EEL = 24393.5933 VDWAALS = 29926.8325 EELEC = -312115.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 243070.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195563.7124 EKtot = 49914.8791 EPtot = -245478.5915 BOND = 1346.8202 ANGLE = 3652.6876 DIHED = 5389.1256 1-4 NB = 1805.5989 1-4 EEL = 24407.0559 VDWAALS = 29617.3212 EELEC = -311697.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 243071.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195560.6406 EKtot = 49699.6123 EPtot = -245260.2529 BOND = 1394.2862 ANGLE = 3723.0633 DIHED = 5417.3892 1-4 NB = 1787.2923 1-4 EEL = 24416.4241 VDWAALS = 29458.1878 EELEC = -311456.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 243072.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195561.6403 EKtot = 49908.4627 EPtot = -245470.1030 BOND = 1438.8936 ANGLE = 3660.5749 DIHED = 5337.2097 1-4 NB = 1781.0682 1-4 EEL = 24334.2789 VDWAALS = 29953.4914 EELEC = -311975.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 243073.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195559.6487 EKtot = 49786.8004 EPtot = -245346.4491 BOND = 1386.8347 ANGLE = 3721.4795 DIHED = 5379.1941 1-4 NB = 1775.8689 1-4 EEL = 24405.8424 VDWAALS = 30025.7993 EELEC = -312041.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 243074.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195562.4292 EKtot = 50003.3895 EPtot = -245565.8187 BOND = 1407.2007 ANGLE = 3720.8351 DIHED = 5379.8435 1-4 NB = 1777.4216 1-4 EEL = 24373.6398 VDWAALS = 29645.0719 EELEC = -311869.8313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 243075.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195559.2673 EKtot = 49905.7453 EPtot = -245465.0126 BOND = 1403.5807 ANGLE = 3704.4403 DIHED = 5431.1466 1-4 NB = 1776.9124 1-4 EEL = 24333.7002 VDWAALS = 30034.3221 EELEC = -312149.1149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 243076.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195561.0099 EKtot = 49869.7040 EPtot = -245430.7139 BOND = 1415.2931 ANGLE = 3664.8910 DIHED = 5348.9337 1-4 NB = 1785.2794 1-4 EEL = 24360.5517 VDWAALS = 29730.6557 EELEC = -311736.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 243077.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195559.9792 EKtot = 49803.1503 EPtot = -245363.1295 BOND = 1400.7265 ANGLE = 3734.6438 DIHED = 5380.0156 1-4 NB = 1767.4144 1-4 EEL = 24301.0013 VDWAALS = 29422.0785 EELEC = -311369.0095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 243078.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -195560.4844 EKtot = 49658.6273 EPtot = -245219.1117 BOND = 1442.0690 ANGLE = 3724.7681 DIHED = 5381.4784 1-4 NB = 1767.1935 1-4 EEL = 24341.4870 VDWAALS = 29740.5970 EELEC = -311616.7047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 243079.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195560.7971 EKtot = 50109.0804 EPtot = -245669.8775 BOND = 1388.8036 ANGLE = 3700.0294 DIHED = 5380.6367 1-4 NB = 1784.0251 1-4 EEL = 24357.5451 VDWAALS = 29917.2675 EELEC = -312198.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 243080.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195561.5707 EKtot = 49834.4106 EPtot = -245395.9813 BOND = 1362.5779 ANGLE = 3659.3341 DIHED = 5381.3160 1-4 NB = 1795.4173 1-4 EEL = 24381.3416 VDWAALS = 30192.5282 EELEC = -312168.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 243081.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195561.0513 EKtot = 49834.0700 EPtot = -245395.1213 BOND = 1378.0635 ANGLE = 3723.4792 DIHED = 5353.8313 1-4 NB = 1782.5059 1-4 EEL = 24372.9493 VDWAALS = 30017.5409 EELEC = -312023.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 243082.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195562.4597 EKtot = 49856.3528 EPtot = -245418.8125 BOND = 1392.6445 ANGLE = 3636.8805 DIHED = 5384.5348 1-4 NB = 1797.6757 1-4 EEL = 24338.0908 VDWAALS = 29690.9801 EELEC = -311659.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 243083.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195561.6256 EKtot = 49992.9252 EPtot = -245554.5509 BOND = 1373.3126 ANGLE = 3715.3029 DIHED = 5359.3363 1-4 NB = 1772.3162 1-4 EEL = 24356.8922 VDWAALS = 29713.5858 EELEC = -311845.2969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 243084.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195562.0673 EKtot = 49992.8355 EPtot = -245554.9028 BOND = 1415.4397 ANGLE = 3705.5031 DIHED = 5413.6501 1-4 NB = 1762.4916 1-4 EEL = 24355.3672 VDWAALS = 29656.1766 EELEC = -311863.5312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 243085.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195559.5639 EKtot = 49845.7383 EPtot = -245405.3022 BOND = 1430.9676 ANGLE = 3695.3886 DIHED = 5417.1898 1-4 NB = 1786.7612 1-4 EEL = 24370.6491 VDWAALS = 29957.0556 EELEC = -312063.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 243086.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195560.7475 EKtot = 50068.3170 EPtot = -245629.0645 BOND = 1372.8289 ANGLE = 3695.8993 DIHED = 5348.2489 1-4 NB = 1776.1653 1-4 EEL = 24383.7337 VDWAALS = 29621.3433 EELEC = -311827.2839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 243087.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195561.3013 EKtot = 49834.3024 EPtot = -245395.6037 BOND = 1429.2339 ANGLE = 3703.7974 DIHED = 5387.0445 1-4 NB = 1781.4115 1-4 EEL = 24366.2613 VDWAALS = 29920.3751 EELEC = -311983.7274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 243088.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -195561.6444 EKtot = 49689.8737 EPtot = -245251.5181 BOND = 1389.0106 ANGLE = 3735.5173 DIHED = 5370.9900 1-4 NB = 1804.2159 1-4 EEL = 24355.4905 VDWAALS = 29842.9762 EELEC = -311749.7186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 243089.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195560.1176 EKtot = 49815.8485 EPtot = -245375.9661 BOND = 1396.2267 ANGLE = 3732.4720 DIHED = 5358.8388 1-4 NB = 1804.6586 1-4 EEL = 24372.8233 VDWAALS = 30019.4971 EELEC = -312060.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 243090.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195561.0127 EKtot = 49917.9390 EPtot = -245478.9517 BOND = 1413.6057 ANGLE = 3701.5813 DIHED = 5388.4419 1-4 NB = 1775.9113 1-4 EEL = 24395.2532 VDWAALS = 29853.4951 EELEC = -312007.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 243091.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195561.1053 EKtot = 49891.7554 EPtot = -245452.8607 BOND = 1467.2512 ANGLE = 3692.0424 DIHED = 5389.0991 1-4 NB = 1799.1416 1-4 EEL = 24326.9653 VDWAALS = 29776.3107 EELEC = -311903.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 243092.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195560.6722 EKtot = 49665.7578 EPtot = -245226.4300 BOND = 1419.2731 ANGLE = 3717.1037 DIHED = 5420.6635 1-4 NB = 1800.6069 1-4 EEL = 24374.2071 VDWAALS = 29960.7968 EELEC = -311919.0811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 243093.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195560.7266 EKtot = 49760.8898 EPtot = -245321.6164 BOND = 1439.0159 ANGLE = 3801.2340 DIHED = 5356.7772 1-4 NB = 1795.9309 1-4 EEL = 24348.9388 VDWAALS = 29625.4453 EELEC = -311688.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 243094.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195560.9998 EKtot = 49948.5607 EPtot = -245509.5605 BOND = 1396.8003 ANGLE = 3757.1968 DIHED = 5397.4638 1-4 NB = 1796.8630 1-4 EEL = 24362.1964 VDWAALS = 29911.2970 EELEC = -312131.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 243095.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195560.1861 EKtot = 49997.6366 EPtot = -245557.8227 BOND = 1452.0244 ANGLE = 3683.0661 DIHED = 5377.9239 1-4 NB = 1775.9016 1-4 EEL = 24347.9944 VDWAALS = 29965.4294 EELEC = -312160.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 243096.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195560.3809 EKtot = 49948.0807 EPtot = -245508.4616 BOND = 1372.0701 ANGLE = 3780.0092 DIHED = 5401.7903 1-4 NB = 1771.8129 1-4 EEL = 24309.3184 VDWAALS = 29908.3386 EELEC = -312051.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 243097.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195560.6909 EKtot = 49790.5195 EPtot = -245351.2104 BOND = 1448.3603 ANGLE = 3725.1746 DIHED = 5397.9910 1-4 NB = 1802.5121 1-4 EEL = 24444.3996 VDWAALS = 30359.8642 EELEC = -312529.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 243098.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -195562.5591 EKtot = 50172.9448 EPtot = -245735.5039 BOND = 1419.5157 ANGLE = 3654.4781 DIHED = 5378.8407 1-4 NB = 1806.9454 1-4 EEL = 24427.2278 VDWAALS = 29651.6705 EELEC = -312074.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 243099.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195560.4647 EKtot = 49866.6869 EPtot = -245427.1516 BOND = 1408.3103 ANGLE = 3684.7081 DIHED = 5378.3625 1-4 NB = 1804.4564 1-4 EEL = 24392.3053 VDWAALS = 30291.9582 EELEC = -312387.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 243100.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195562.2395 EKtot = 49912.4795 EPtot = -245474.7190 BOND = 1404.4086 ANGLE = 3684.8213 DIHED = 5388.8320 1-4 NB = 1764.0295 1-4 EEL = 24371.0569 VDWAALS = 29681.2425 EELEC = -311769.1097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 243101.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195560.6806 EKtot = 49815.6077 EPtot = -245376.2883 BOND = 1418.6392 ANGLE = 3736.0047 DIHED = 5375.9869 1-4 NB = 1807.3643 1-4 EEL = 24355.7421 VDWAALS = 29989.3606 EELEC = -312059.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 243102.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195562.5047 EKtot = 50000.5932 EPtot = -245563.0979 BOND = 1405.9990 ANGLE = 3687.2782 DIHED = 5399.0093 1-4 NB = 1778.1261 1-4 EEL = 24293.3548 VDWAALS = 29849.6109 EELEC = -311976.4761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 243103.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -195561.7183 EKtot = 49668.1283 EPtot = -245229.8466 BOND = 1432.1044 ANGLE = 3636.4596 DIHED = 5343.5181 1-4 NB = 1800.3969 1-4 EEL = 24401.9663 VDWAALS = 29385.9024 EELEC = -311230.1944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 243104.000 TEMP(K) = 304.10 PRESS = 0.0 Etot = -195562.2240 EKtot = 50144.9129 EPtot = -245707.1370 BOND = 1354.3287 ANGLE = 3734.7293 DIHED = 5412.1451 1-4 NB = 1798.8233 1-4 EEL = 24392.0629 VDWAALS = 29819.7656 EELEC = -312218.9918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 243105.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195562.6859 EKtot = 49992.0613 EPtot = -245554.7471 BOND = 1366.8840 ANGLE = 3711.0268 DIHED = 5418.6245 1-4 NB = 1788.7155 1-4 EEL = 24391.7856 VDWAALS = 29643.8622 EELEC = -311875.6458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 243106.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195561.8748 EKtot = 50094.9833 EPtot = -245656.8580 BOND = 1377.1304 ANGLE = 3744.3804 DIHED = 5402.8130 1-4 NB = 1782.7183 1-4 EEL = 24442.0675 VDWAALS = 29769.0368 EELEC = -312175.0044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 243107.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195561.2887 EKtot = 49778.1087 EPtot = -245339.3974 BOND = 1388.2079 ANGLE = 3708.4485 DIHED = 5378.8856 1-4 NB = 1793.6796 1-4 EEL = 24364.0947 VDWAALS = 30074.5261 EELEC = -312047.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 243108.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195561.9701 EKtot = 49922.4103 EPtot = -245484.3804 BOND = 1387.5791 ANGLE = 3692.6918 DIHED = 5381.9711 1-4 NB = 1772.3195 1-4 EEL = 24397.1241 VDWAALS = 29753.1672 EELEC = -311869.2332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 243109.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195560.3703 EKtot = 49968.3656 EPtot = -245528.7359 BOND = 1371.6296 ANGLE = 3716.5337 DIHED = 5361.3926 1-4 NB = 1810.6204 1-4 EEL = 24476.5755 VDWAALS = 29514.1413 EELEC = -311779.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 243110.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195561.3816 EKtot = 49906.1771 EPtot = -245467.5588 BOND = 1407.2066 ANGLE = 3681.6825 DIHED = 5341.9972 1-4 NB = 1787.2868 1-4 EEL = 24389.0037 VDWAALS = 29717.5532 EELEC = -311792.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 243111.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195560.5461 EKtot = 49945.4611 EPtot = -245506.0071 BOND = 1433.8611 ANGLE = 3747.9233 DIHED = 5371.6511 1-4 NB = 1807.9249 1-4 EEL = 24405.8178 VDWAALS = 29849.7898 EELEC = -312122.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 243112.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195562.3718 EKtot = 50005.4218 EPtot = -245567.7936 BOND = 1369.1554 ANGLE = 3678.0832 DIHED = 5373.1591 1-4 NB = 1798.0859 1-4 EEL = 24395.5979 VDWAALS = 29759.7672 EELEC = -311941.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 243113.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195560.4120 EKtot = 49744.2275 EPtot = -245304.6395 BOND = 1441.6286 ANGLE = 3727.5197 DIHED = 5399.8501 1-4 NB = 1768.9496 1-4 EEL = 24344.5214 VDWAALS = 29715.1549 EELEC = -311702.2639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 243114.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195561.0697 EKtot = 49857.9142 EPtot = -245418.9839 BOND = 1420.1560 ANGLE = 3668.2447 DIHED = 5370.6192 1-4 NB = 1780.8332 1-4 EEL = 24376.8636 VDWAALS = 29921.6909 EELEC = -311957.3914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 243115.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195559.7270 EKtot = 49995.8533 EPtot = -245555.5803 BOND = 1385.6439 ANGLE = 3783.7646 DIHED = 5362.3921 1-4 NB = 1801.0709 1-4 EEL = 24423.2268 VDWAALS = 29600.9175 EELEC = -311912.5961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 243116.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195562.9110 EKtot = 50017.4285 EPtot = -245580.3396 BOND = 1433.7837 ANGLE = 3673.9565 DIHED = 5423.5865 1-4 NB = 1772.6115 1-4 EEL = 24330.1043 VDWAALS = 29776.1553 EELEC = -311990.5374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 243117.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195562.0272 EKtot = 50011.9064 EPtot = -245573.9336 BOND = 1416.4351 ANGLE = 3644.8077 DIHED = 5375.4003 1-4 NB = 1811.6297 1-4 EEL = 24418.3213 VDWAALS = 29779.1222 EELEC = -312019.6498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 243118.000 TEMP(K) = 305.11 PRESS = 0.0 Etot = -195561.3962 EKtot = 50311.1593 EPtot = -245872.5555 BOND = 1360.3523 ANGLE = 3724.8952 DIHED = 5367.6284 1-4 NB = 1793.1910 1-4 EEL = 24436.6605 VDWAALS = 29724.2112 EELEC = -312279.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 243119.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195560.6897 EKtot = 50076.4530 EPtot = -245637.1427 BOND = 1412.8442 ANGLE = 3711.8756 DIHED = 5401.8472 1-4 NB = 1796.4712 1-4 EEL = 24436.5729 VDWAALS = 29809.8414 EELEC = -312206.5952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 243120.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195561.1116 EKtot = 49849.8684 EPtot = -245410.9800 BOND = 1365.9850 ANGLE = 3725.9393 DIHED = 5374.5404 1-4 NB = 1809.8438 1-4 EEL = 24420.6195 VDWAALS = 30006.0318 EELEC = -312113.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 243121.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195559.7886 EKtot = 49766.1156 EPtot = -245325.9043 BOND = 1426.2941 ANGLE = 3786.8164 DIHED = 5395.9118 1-4 NB = 1765.1882 1-4 EEL = 24352.3404 VDWAALS = 29844.5566 EELEC = -311897.0119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 243122.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195561.7579 EKtot = 49897.3606 EPtot = -245459.1184 BOND = 1358.1121 ANGLE = 3698.2033 DIHED = 5390.4487 1-4 NB = 1787.2210 1-4 EEL = 24452.5349 VDWAALS = 29969.0238 EELEC = -312114.6623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 243123.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195559.4836 EKtot = 50136.5144 EPtot = -245695.9980 BOND = 1356.1413 ANGLE = 3689.7454 DIHED = 5395.4805 1-4 NB = 1800.5120 1-4 EEL = 24374.8016 VDWAALS = 29652.8387 EELEC = -311965.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 243124.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195560.9775 EKtot = 49907.4478 EPtot = -245468.4253 BOND = 1447.7948 ANGLE = 3700.7695 DIHED = 5381.9876 1-4 NB = 1777.4779 1-4 EEL = 24392.0589 VDWAALS = 29726.8528 EELEC = -311895.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 243125.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195559.9358 EKtot = 49866.5676 EPtot = -245426.5034 BOND = 1467.1862 ANGLE = 3750.3625 DIHED = 5350.4419 1-4 NB = 1762.0644 1-4 EEL = 24300.1139 VDWAALS = 29676.8506 EELEC = -311733.5229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 243126.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195561.2361 EKtot = 50032.0061 EPtot = -245593.2422 BOND = 1387.2923 ANGLE = 3738.3322 DIHED = 5335.1115 1-4 NB = 1792.2707 1-4 EEL = 24327.7961 VDWAALS = 29694.0278 EELEC = -311868.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 243127.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195560.6983 EKtot = 49938.0858 EPtot = -245498.7841 BOND = 1416.1638 ANGLE = 3732.4351 DIHED = 5402.3423 1-4 NB = 1806.4702 1-4 EEL = 24418.2671 VDWAALS = 30136.1139 EELEC = -312410.5765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 243128.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195560.6486 EKtot = 49936.3331 EPtot = -245496.9818 BOND = 1402.0617 ANGLE = 3757.0675 DIHED = 5377.7301 1-4 NB = 1791.8571 1-4 EEL = 24415.7852 VDWAALS = 29947.9674 EELEC = -312189.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2248E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 243129.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195560.5896 EKtot = 49842.3307 EPtot = -245402.9202 BOND = 1485.7179 ANGLE = 3634.2671 DIHED = 5360.3548 1-4 NB = 1756.0178 1-4 EEL = 24348.1729 VDWAALS = 29114.9915 EELEC = -311102.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 243130.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195560.5140 EKtot = 50010.9594 EPtot = -245571.4734 BOND = 1402.4050 ANGLE = 3719.4963 DIHED = 5391.6255 1-4 NB = 1790.3226 1-4 EEL = 24357.3686 VDWAALS = 29641.2966 EELEC = -311873.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 243131.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195562.2919 EKtot = 50116.1535 EPtot = -245678.4454 BOND = 1370.3554 ANGLE = 3703.1280 DIHED = 5422.0952 1-4 NB = 1815.7187 1-4 EEL = 24356.8046 VDWAALS = 30389.3385 EELEC = -312735.8857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 243132.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195561.7773 EKtot = 49981.8186 EPtot = -245543.5959 BOND = 1388.8692 ANGLE = 3680.2383 DIHED = 5330.1699 1-4 NB = 1797.2096 1-4 EEL = 24400.2326 VDWAALS = 29583.3770 EELEC = -311723.6925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 243133.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195563.1085 EKtot = 49883.7433 EPtot = -245446.8518 BOND = 1399.0176 ANGLE = 3676.2316 DIHED = 5388.4442 1-4 NB = 1793.1616 1-4 EEL = 24376.8186 VDWAALS = 29931.5277 EELEC = -312012.0531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 243134.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195561.9536 EKtot = 49831.9803 EPtot = -245393.9339 BOND = 1396.8645 ANGLE = 3691.9327 DIHED = 5341.8846 1-4 NB = 1804.6509 1-4 EEL = 24294.8700 VDWAALS = 29369.5125 EELEC = -311293.6491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 243135.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195560.8290 EKtot = 50179.2782 EPtot = -245740.1072 BOND = 1441.2594 ANGLE = 3639.1077 DIHED = 5367.6160 1-4 NB = 1820.0473 1-4 EEL = 24392.9869 VDWAALS = 30235.6926 EELEC = -312636.8170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 243136.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195560.7296 EKtot = 50022.8372 EPtot = -245583.5668 BOND = 1395.6033 ANGLE = 3713.6641 DIHED = 5393.8618 1-4 NB = 1803.0998 1-4 EEL = 24367.1683 VDWAALS = 29567.5549 EELEC = -311824.5190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 243137.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195560.7287 EKtot = 49826.4628 EPtot = -245387.1915 BOND = 1379.1261 ANGLE = 3704.2336 DIHED = 5332.6459 1-4 NB = 1810.1589 1-4 EEL = 24363.1060 VDWAALS = 30130.0467 EELEC = -312106.5087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 243138.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195560.2406 EKtot = 49879.8051 EPtot = -245440.0457 BOND = 1411.1037 ANGLE = 3732.2155 DIHED = 5345.7097 1-4 NB = 1792.4143 1-4 EEL = 24275.7235 VDWAALS = 29644.3254 EELEC = -311641.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 243139.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195560.8691 EKtot = 50093.0802 EPtot = -245653.9492 BOND = 1372.0109 ANGLE = 3712.0836 DIHED = 5402.6798 1-4 NB = 1808.6626 1-4 EEL = 24369.2434 VDWAALS = 29740.0981 EELEC = -312058.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 243140.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195559.4936 EKtot = 49802.0153 EPtot = -245361.5089 BOND = 1391.5994 ANGLE = 3736.8642 DIHED = 5364.6580 1-4 NB = 1788.0886 1-4 EEL = 24381.0645 VDWAALS = 30218.4875 EELEC = -312242.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 243141.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195560.5486 EKtot = 49797.9584 EPtot = -245358.5070 BOND = 1404.1993 ANGLE = 3676.7018 DIHED = 5384.9509 1-4 NB = 1815.8813 1-4 EEL = 24401.4838 VDWAALS = 29644.4312 EELEC = -311686.1552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 243142.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195561.4142 EKtot = 50179.5912 EPtot = -245741.0054 BOND = 1423.8508 ANGLE = 3768.7547 DIHED = 5371.5468 1-4 NB = 1787.0066 1-4 EEL = 24371.7253 VDWAALS = 29814.6224 EELEC = -312278.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 243143.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195559.3285 EKtot = 49971.1897 EPtot = -245530.5182 BOND = 1360.1943 ANGLE = 3762.5097 DIHED = 5398.2844 1-4 NB = 1802.0537 1-4 EEL = 24423.4921 VDWAALS = 29646.8653 EELEC = -311923.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 243144.000 TEMP(K) = 304.52 PRESS = 0.0 Etot = -195561.6960 EKtot = 50215.0051 EPtot = -245776.7011 BOND = 1429.4216 ANGLE = 3733.1460 DIHED = 5395.5683 1-4 NB = 1776.0700 1-4 EEL = 24410.6528 VDWAALS = 29944.4017 EELEC = -312465.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 243145.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195561.8184 EKtot = 49997.2855 EPtot = -245559.1039 BOND = 1401.7338 ANGLE = 3674.4948 DIHED = 5369.6668 1-4 NB = 1794.4740 1-4 EEL = 24355.4248 VDWAALS = 30000.8810 EELEC = -312155.7790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 243146.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195561.1382 EKtot = 49816.5451 EPtot = -245377.6833 BOND = 1354.4718 ANGLE = 3725.3562 DIHED = 5363.4553 1-4 NB = 1800.5968 1-4 EEL = 24421.8801 VDWAALS = 29788.2992 EELEC = -311831.7427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 243147.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195561.6468 EKtot = 50063.1438 EPtot = -245624.7906 BOND = 1440.6264 ANGLE = 3661.0589 DIHED = 5432.3477 1-4 NB = 1794.3079 1-4 EEL = 24399.0269 VDWAALS = 29904.3069 EELEC = -312256.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 243148.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195559.4733 EKtot = 49947.6170 EPtot = -245507.0902 BOND = 1390.0959 ANGLE = 3741.3092 DIHED = 5376.5231 1-4 NB = 1764.8225 1-4 EEL = 24308.4041 VDWAALS = 29877.8483 EELEC = -311966.0934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 243149.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195561.2217 EKtot = 50061.9653 EPtot = -245623.1871 BOND = 1435.7957 ANGLE = 3648.3468 DIHED = 5385.8456 1-4 NB = 1790.0460 1-4 EEL = 24469.7885 VDWAALS = 29425.7013 EELEC = -311778.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 243150.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195561.8985 EKtot = 50020.0820 EPtot = -245581.9806 BOND = 1376.8054 ANGLE = 3658.7954 DIHED = 5421.7928 1-4 NB = 1811.3033 1-4 EEL = 24426.1634 VDWAALS = 29784.6132 EELEC = -312061.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 243151.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195560.0713 EKtot = 50018.8276 EPtot = -245578.8989 BOND = 1475.5115 ANGLE = 3665.9377 DIHED = 5379.4058 1-4 NB = 1808.0059 1-4 EEL = 24377.9683 VDWAALS = 30511.2692 EELEC = -312796.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 243152.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195561.0412 EKtot = 50084.4301 EPtot = -245645.4714 BOND = 1474.9502 ANGLE = 3619.2224 DIHED = 5388.2098 1-4 NB = 1796.1459 1-4 EEL = 24388.1238 VDWAALS = 30066.3138 EELEC = -312378.4372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 243153.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195560.4251 EKtot = 49992.7392 EPtot = -245553.1643 BOND = 1368.5514 ANGLE = 3746.6348 DIHED = 5388.6876 1-4 NB = 1795.4151 1-4 EEL = 24423.4546 VDWAALS = 29840.8227 EELEC = -312116.7304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 243154.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195560.7747 EKtot = 49807.1795 EPtot = -245367.9542 BOND = 1456.8250 ANGLE = 3692.9117 DIHED = 5381.1565 1-4 NB = 1778.3718 1-4 EEL = 24292.2416 VDWAALS = 29911.1336 EELEC = -311880.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 243155.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195559.7866 EKtot = 49936.5937 EPtot = -245496.3804 BOND = 1391.5005 ANGLE = 3722.3034 DIHED = 5357.8188 1-4 NB = 1779.3936 1-4 EEL = 24344.3637 VDWAALS = 29919.0849 EELEC = -312010.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 243156.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195561.1603 EKtot = 50032.4969 EPtot = -245593.6572 BOND = 1374.8729 ANGLE = 3688.0351 DIHED = 5351.9439 1-4 NB = 1784.6780 1-4 EEL = 24375.4154 VDWAALS = 29873.4522 EELEC = -312042.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 243157.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195560.5493 EKtot = 49694.0671 EPtot = -245254.6164 BOND = 1443.5416 ANGLE = 3690.2221 DIHED = 5389.6849 1-4 NB = 1772.5727 1-4 EEL = 24310.7105 VDWAALS = 30066.7589 EELEC = -311928.1071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 243158.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195560.4917 EKtot = 49813.5762 EPtot = -245374.0679 BOND = 1375.1791 ANGLE = 3607.4868 DIHED = 5396.4482 1-4 NB = 1793.5879 1-4 EEL = 24278.0628 VDWAALS = 29945.0465 EELEC = -311769.8792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 243159.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195560.4601 EKtot = 49802.1045 EPtot = -245362.5646 BOND = 1416.8798 ANGLE = 3687.1358 DIHED = 5351.8835 1-4 NB = 1783.5470 1-4 EEL = 24385.1988 VDWAALS = 29748.3271 EELEC = -311735.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 243160.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195559.9705 EKtot = 49930.3807 EPtot = -245490.3512 BOND = 1468.4049 ANGLE = 3696.5204 DIHED = 5341.7041 1-4 NB = 1752.5333 1-4 EEL = 24314.1824 VDWAALS = 30199.4078 EELEC = -312263.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 243161.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195560.4641 EKtot = 49789.7652 EPtot = -245350.2293 BOND = 1410.5918 ANGLE = 3610.7205 DIHED = 5385.8483 1-4 NB = 1804.4915 1-4 EEL = 24417.6665 VDWAALS = 29728.7232 EELEC = -311708.2711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 243162.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195560.7105 EKtot = 49923.8251 EPtot = -245484.5356 BOND = 1360.3041 ANGLE = 3723.4629 DIHED = 5394.1834 1-4 NB = 1781.0693 1-4 EEL = 24298.6629 VDWAALS = 29526.0953 EELEC = -311568.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 243163.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195561.2550 EKtot = 49894.4619 EPtot = -245455.7169 BOND = 1427.9531 ANGLE = 3666.5037 DIHED = 5392.8812 1-4 NB = 1799.6731 1-4 EEL = 24365.3713 VDWAALS = 29929.3905 EELEC = -312037.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 243164.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195560.1658 EKtot = 50024.3391 EPtot = -245584.5049 BOND = 1418.1473 ANGLE = 3703.3671 DIHED = 5355.0623 1-4 NB = 1790.0256 1-4 EEL = 24387.1997 VDWAALS = 30207.3159 EELEC = -312445.6228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 243165.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195562.3713 EKtot = 50126.9844 EPtot = -245689.3557 BOND = 1393.5201 ANGLE = 3661.2341 DIHED = 5380.0635 1-4 NB = 1761.0685 1-4 EEL = 24348.3752 VDWAALS = 30077.5678 EELEC = -312311.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 243166.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195561.2549 EKtot = 49749.1703 EPtot = -245310.4252 BOND = 1425.7002 ANGLE = 3628.9683 DIHED = 5379.9778 1-4 NB = 1762.6340 1-4 EEL = 24346.9994 VDWAALS = 29494.3486 EELEC = -311349.0535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 243167.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -195559.6211 EKtot = 49852.5305 EPtot = -245412.1516 BOND = 1340.3138 ANGLE = 3665.1763 DIHED = 5399.6811 1-4 NB = 1808.8071 1-4 EEL = 24449.4029 VDWAALS = 29644.6770 EELEC = -311720.2098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 243168.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195561.6180 EKtot = 49859.9421 EPtot = -245421.5601 BOND = 1353.4692 ANGLE = 3682.6469 DIHED = 5391.5527 1-4 NB = 1776.8766 1-4 EEL = 24329.2734 VDWAALS = 29953.5825 EELEC = -311908.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2364E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 243169.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195559.9818 EKtot = 49768.3687 EPtot = -245328.3505 BOND = 1407.9695 ANGLE = 3765.9725 DIHED = 5393.4736 1-4 NB = 1776.5847 1-4 EEL = 24253.3394 VDWAALS = 29800.6488 EELEC = -311726.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 243170.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195559.9444 EKtot = 49865.4571 EPtot = -245425.4015 BOND = 1376.3237 ANGLE = 3705.0521 DIHED = 5427.0456 1-4 NB = 1815.9315 1-4 EEL = 24329.9488 VDWAALS = 29936.0131 EELEC = -312015.7163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 243171.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195559.8533 EKtot = 49758.6029 EPtot = -245318.4562 BOND = 1418.1627 ANGLE = 3719.5761 DIHED = 5378.4734 1-4 NB = 1776.5810 1-4 EEL = 24429.3906 VDWAALS = 30242.3071 EELEC = -312282.9470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 243172.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195561.3831 EKtot = 50016.0064 EPtot = -245577.3895 BOND = 1349.6036 ANGLE = 3680.2604 DIHED = 5420.0711 1-4 NB = 1797.9228 1-4 EEL = 24392.4037 VDWAALS = 30239.5125 EELEC = -312457.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9062E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 243173.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195561.0429 EKtot = 49874.9094 EPtot = -245435.9524 BOND = 1368.3927 ANGLE = 3705.2940 DIHED = 5445.6603 1-4 NB = 1797.8543 1-4 EEL = 24389.6810 VDWAALS = 29857.0013 EELEC = -311999.8360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 243174.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195559.3778 EKtot = 49834.5430 EPtot = -245393.9208 BOND = 1386.1947 ANGLE = 3724.9401 DIHED = 5385.2427 1-4 NB = 1806.2267 1-4 EEL = 24426.3030 VDWAALS = 29793.4091 EELEC = -311916.2371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 243175.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195560.3365 EKtot = 49630.0213 EPtot = -245190.3577 BOND = 1450.3816 ANGLE = 3711.2152 DIHED = 5361.4276 1-4 NB = 1789.3709 1-4 EEL = 24359.2910 VDWAALS = 29695.0560 EELEC = -311557.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 243176.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195559.6714 EKtot = 49812.8097 EPtot = -245372.4810 BOND = 1479.9706 ANGLE = 3665.0270 DIHED = 5384.5847 1-4 NB = 1763.2892 1-4 EEL = 24351.5714 VDWAALS = 29922.6176 EELEC = -311939.5416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 243177.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195561.3523 EKtot = 49939.5384 EPtot = -245500.8907 BOND = 1406.2373 ANGLE = 3704.4574 DIHED = 5391.4464 1-4 NB = 1797.6780 1-4 EEL = 24363.6907 VDWAALS = 30482.3838 EELEC = -312646.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 243178.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195562.6590 EKtot = 50042.2115 EPtot = -245604.8705 BOND = 1373.0812 ANGLE = 3722.3303 DIHED = 5428.3540 1-4 NB = 1789.0210 1-4 EEL = 24343.6875 VDWAALS = 30328.2386 EELEC = -312589.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 243179.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195560.3127 EKtot = 49880.0630 EPtot = -245440.3757 BOND = 1354.5338 ANGLE = 3735.8475 DIHED = 5367.4579 1-4 NB = 1802.5512 1-4 EEL = 24392.5952 VDWAALS = 29869.2007 EELEC = -311962.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 243180.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195558.8264 EKtot = 49826.2507 EPtot = -245385.0772 BOND = 1365.4902 ANGLE = 3742.5610 DIHED = 5378.6011 1-4 NB = 1824.2188 1-4 EEL = 24374.2808 VDWAALS = 30046.9214 EELEC = -312117.1506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 243181.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195560.9184 EKtot = 50026.4061 EPtot = -245587.3245 BOND = 1378.0384 ANGLE = 3616.3017 DIHED = 5398.1885 1-4 NB = 1796.7491 1-4 EEL = 24418.4722 VDWAALS = 30144.0719 EELEC = -312339.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 243182.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195559.4329 EKtot = 49953.1828 EPtot = -245512.6157 BOND = 1410.5175 ANGLE = 3641.7731 DIHED = 5393.8586 1-4 NB = 1804.7956 1-4 EEL = 24421.2299 VDWAALS = 29517.3091 EELEC = -311702.0996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 243183.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195561.4529 EKtot = 49923.8900 EPtot = -245485.3429 BOND = 1375.2001 ANGLE = 3671.8911 DIHED = 5375.2192 1-4 NB = 1799.2843 1-4 EEL = 24390.0508 VDWAALS = 29700.9444 EELEC = -311797.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 243184.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195560.7074 EKtot = 49947.8828 EPtot = -245508.5902 BOND = 1386.7405 ANGLE = 3658.3468 DIHED = 5362.2915 1-4 NB = 1783.8978 1-4 EEL = 24378.7031 VDWAALS = 29883.3228 EELEC = -311961.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 243185.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195560.3711 EKtot = 49935.7629 EPtot = -245496.1340 BOND = 1360.5778 ANGLE = 3655.2043 DIHED = 5381.0606 1-4 NB = 1792.4759 1-4 EEL = 24396.9045 VDWAALS = 29638.1829 EELEC = -311720.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 243186.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195560.3562 EKtot = 49734.9434 EPtot = -245295.2997 BOND = 1371.9592 ANGLE = 3718.7260 DIHED = 5392.1057 1-4 NB = 1774.0405 1-4 EEL = 24398.3071 VDWAALS = 29425.4498 EELEC = -311375.8880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 243187.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195562.0453 EKtot = 49997.5664 EPtot = -245559.6117 BOND = 1398.1318 ANGLE = 3705.0311 DIHED = 5348.5094 1-4 NB = 1802.6402 1-4 EEL = 24352.9061 VDWAALS = 30135.4225 EELEC = -312302.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 243188.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195560.3996 EKtot = 49885.3823 EPtot = -245445.7819 BOND = 1432.2956 ANGLE = 3629.9557 DIHED = 5373.9872 1-4 NB = 1779.9568 1-4 EEL = 24317.6500 VDWAALS = 29815.7433 EELEC = -311795.3704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 243189.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195562.8528 EKtot = 49992.4398 EPtot = -245555.2926 BOND = 1411.1803 ANGLE = 3723.0269 DIHED = 5377.0154 1-4 NB = 1806.6491 1-4 EEL = 24376.8348 VDWAALS = 29482.7106 EELEC = -311732.7097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 243190.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195561.3347 EKtot = 49769.5561 EPtot = -245330.8908 BOND = 1383.2624 ANGLE = 3785.8609 DIHED = 5365.7535 1-4 NB = 1782.4431 1-4 EEL = 24309.1861 VDWAALS = 29594.4875 EELEC = -311551.8844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 243191.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195561.2526 EKtot = 49921.1217 EPtot = -245482.3743 BOND = 1408.8681 ANGLE = 3748.8981 DIHED = 5385.8561 1-4 NB = 1786.7813 1-4 EEL = 24411.1063 VDWAALS = 29675.3884 EELEC = -311899.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 243192.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195561.3703 EKtot = 49903.6829 EPtot = -245465.0532 BOND = 1411.3300 ANGLE = 3686.3378 DIHED = 5367.2061 1-4 NB = 1780.7632 1-4 EEL = 24379.8620 VDWAALS = 29787.8740 EELEC = -311878.4264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 243193.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195559.4227 EKtot = 49906.9205 EPtot = -245466.3432 BOND = 1384.9260 ANGLE = 3742.7482 DIHED = 5418.8166 1-4 NB = 1791.8942 1-4 EEL = 24356.8778 VDWAALS = 29787.1287 EELEC = -311948.7347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 243194.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195560.2200 EKtot = 49854.1245 EPtot = -245414.3445 BOND = 1403.5317 ANGLE = 3789.8128 DIHED = 5363.3596 1-4 NB = 1792.4972 1-4 EEL = 24405.9589 VDWAALS = 29885.4815 EELEC = -312054.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 243195.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195561.6646 EKtot = 49827.8017 EPtot = -245389.4663 BOND = 1374.2233 ANGLE = 3671.8198 DIHED = 5407.8091 1-4 NB = 1797.2969 1-4 EEL = 24351.2314 VDWAALS = 29929.9429 EELEC = -311921.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 243196.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195560.7440 EKtot = 49902.0868 EPtot = -245462.8308 BOND = 1383.5123 ANGLE = 3777.5367 DIHED = 5384.2490 1-4 NB = 1777.7224 1-4 EEL = 24334.6210 VDWAALS = 29803.1418 EELEC = -311923.6140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 243197.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195560.1284 EKtot = 50004.3593 EPtot = -245564.4877 BOND = 1447.7202 ANGLE = 3665.0304 DIHED = 5348.6001 1-4 NB = 1774.8009 1-4 EEL = 24376.7654 VDWAALS = 29762.9321 EELEC = -311940.3366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 243198.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195561.6744 EKtot = 50047.8079 EPtot = -245609.4823 BOND = 1426.2034 ANGLE = 3642.9068 DIHED = 5361.9783 1-4 NB = 1808.5221 1-4 EEL = 24366.0820 VDWAALS = 30105.2730 EELEC = -312320.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 243199.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195561.5940 EKtot = 49979.7946 EPtot = -245541.3886 BOND = 1393.4545 ANGLE = 3737.3718 DIHED = 5363.5757 1-4 NB = 1781.5770 1-4 EEL = 24382.6802 VDWAALS = 30067.4145 EELEC = -312267.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 243200.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195560.6746 EKtot = 49871.0455 EPtot = -245431.7202 BOND = 1381.1463 ANGLE = 3770.8415 DIHED = 5370.2426 1-4 NB = 1750.5579 1-4 EEL = 24281.3235 VDWAALS = 29582.3667 EELEC = -311568.1988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 243201.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195559.0336 EKtot = 49844.2201 EPtot = -245403.2537 BOND = 1362.1396 ANGLE = 3746.3526 DIHED = 5394.7260 1-4 NB = 1796.1108 1-4 EEL = 24334.8182 VDWAALS = 29807.9537 EELEC = -311845.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 243202.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195561.4408 EKtot = 50064.5716 EPtot = -245626.0124 BOND = 1398.7646 ANGLE = 3719.1278 DIHED = 5385.5622 1-4 NB = 1799.0916 1-4 EEL = 24403.0746 VDWAALS = 29776.0474 EELEC = -312107.6805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 243203.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195561.1420 EKtot = 49914.5102 EPtot = -245475.6523 BOND = 1389.8001 ANGLE = 3691.9091 DIHED = 5370.5020 1-4 NB = 1769.2404 1-4 EEL = 24344.4864 VDWAALS = 29872.7539 EELEC = -311914.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 243204.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195562.0788 EKtot = 50049.4810 EPtot = -245611.5598 BOND = 1389.0998 ANGLE = 3721.2601 DIHED = 5390.7366 1-4 NB = 1797.3943 1-4 EEL = 24370.4842 VDWAALS = 30168.2879 EELEC = -312448.8227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 243205.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195560.5143 EKtot = 49769.0372 EPtot = -245329.5514 BOND = 1422.6873 ANGLE = 3728.4024 DIHED = 5367.4806 1-4 NB = 1789.9360 1-4 EEL = 24394.2853 VDWAALS = 29620.3065 EELEC = -311652.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 243206.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195560.9537 EKtot = 49784.3769 EPtot = -245345.3306 BOND = 1415.2474 ANGLE = 3713.1629 DIHED = 5373.8642 1-4 NB = 1795.9405 1-4 EEL = 24374.0612 VDWAALS = 29917.9512 EELEC = -311935.5579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 243207.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195561.7955 EKtot = 49913.9499 EPtot = -245475.7453 BOND = 1317.1569 ANGLE = 3732.1412 DIHED = 5440.4722 1-4 NB = 1797.7565 1-4 EEL = 24352.8457 VDWAALS = 29999.3955 EELEC = -312115.5133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 243208.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195560.7479 EKtot = 49908.8501 EPtot = -245469.5980 BOND = 1421.1757 ANGLE = 3703.0712 DIHED = 5428.2858 1-4 NB = 1770.9968 1-4 EEL = 24305.5391 VDWAALS = 29672.2868 EELEC = -311770.9533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 243209.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195561.4825 EKtot = 49970.8841 EPtot = -245532.3666 BOND = 1380.9898 ANGLE = 3652.8767 DIHED = 5429.8144 1-4 NB = 1809.8699 1-4 EEL = 24345.2872 VDWAALS = 29859.3919 EELEC = -312010.5965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 243210.000 TEMP(K) = 304.14 PRESS = 0.0 Etot = -195561.6999 EKtot = 50151.9673 EPtot = -245713.6671 BOND = 1395.7103 ANGLE = 3688.5989 DIHED = 5345.0458 1-4 NB = 1784.2416 1-4 EEL = 24409.6396 VDWAALS = 29921.6789 EELEC = -312258.5822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 243211.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195559.9077 EKtot = 49762.8972 EPtot = -245322.8048 BOND = 1427.3660 ANGLE = 3811.9593 DIHED = 5384.5857 1-4 NB = 1784.9950 1-4 EEL = 24363.9573 VDWAALS = 29565.9835 EELEC = -311661.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 243212.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195559.2419 EKtot = 49961.0325 EPtot = -245520.2744 BOND = 1416.7709 ANGLE = 3725.9101 DIHED = 5395.6395 1-4 NB = 1805.4422 1-4 EEL = 24400.3139 VDWAALS = 30023.2012 EELEC = -312287.5522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 243213.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195560.8148 EKtot = 49910.1663 EPtot = -245470.9810 BOND = 1372.9956 ANGLE = 3737.1928 DIHED = 5430.3709 1-4 NB = 1785.5153 1-4 EEL = 24414.6062 VDWAALS = 29710.2998 EELEC = -311921.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 243214.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195560.4042 EKtot = 49889.4600 EPtot = -245449.8642 BOND = 1374.5364 ANGLE = 3735.8147 DIHED = 5407.1547 1-4 NB = 1781.9956 1-4 EEL = 24356.0072 VDWAALS = 29357.1446 EELEC = -311462.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 243215.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195562.1031 EKtot = 49943.6495 EPtot = -245505.7526 BOND = 1397.9972 ANGLE = 3709.4448 DIHED = 5369.9667 1-4 NB = 1782.4447 1-4 EEL = 24426.4010 VDWAALS = 30098.9664 EELEC = -312290.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 243216.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195561.1640 EKtot = 50009.6034 EPtot = -245570.7674 BOND = 1371.0122 ANGLE = 3648.8075 DIHED = 5417.5233 1-4 NB = 1799.7529 1-4 EEL = 24392.9812 VDWAALS = 29897.1493 EELEC = -312097.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 243217.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195560.9835 EKtot = 49797.5256 EPtot = -245358.5091 BOND = 1425.8747 ANGLE = 3667.2341 DIHED = 5389.2868 1-4 NB = 1804.4761 1-4 EEL = 24411.7535 VDWAALS = 29794.6773 EELEC = -311851.8116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 243218.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195560.1633 EKtot = 49961.9937 EPtot = -245522.1570 BOND = 1374.3747 ANGLE = 3729.7903 DIHED = 5376.2687 1-4 NB = 1789.7817 1-4 EEL = 24344.9928 VDWAALS = 29312.4848 EELEC = -311449.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 243219.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195562.8588 EKtot = 50003.1037 EPtot = -245565.9625 BOND = 1408.2455 ANGLE = 3690.2642 DIHED = 5428.6899 1-4 NB = 1800.0425 1-4 EEL = 24397.8010 VDWAALS = 29722.0472 EELEC = -312013.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 243220.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195561.7410 EKtot = 50016.7874 EPtot = -245578.5284 BOND = 1375.8243 ANGLE = 3670.4442 DIHED = 5386.7608 1-4 NB = 1787.6748 1-4 EEL = 24367.5667 VDWAALS = 30250.4722 EELEC = -312417.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 243221.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195560.9708 EKtot = 49883.5463 EPtot = -245444.5171 BOND = 1386.4580 ANGLE = 3768.0818 DIHED = 5381.8806 1-4 NB = 1788.6839 1-4 EEL = 24320.7213 VDWAALS = 29803.5278 EELEC = -311893.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 243222.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195560.5359 EKtot = 49928.2359 EPtot = -245488.7718 BOND = 1391.8928 ANGLE = 3692.9712 DIHED = 5390.7129 1-4 NB = 1783.7123 1-4 EEL = 24373.8725 VDWAALS = 29985.8914 EELEC = -312107.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 243223.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195561.2899 EKtot = 49870.0920 EPtot = -245431.3819 BOND = 1334.1399 ANGLE = 3647.5751 DIHED = 5372.7857 1-4 NB = 1782.1566 1-4 EEL = 24465.4704 VDWAALS = 29809.7279 EELEC = -311843.2376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 243224.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195561.5368 EKtot = 49821.5374 EPtot = -245383.0742 BOND = 1363.2613 ANGLE = 3684.0806 DIHED = 5393.7364 1-4 NB = 1797.3127 1-4 EEL = 24369.0049 VDWAALS = 29756.8165 EELEC = -311747.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 243225.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -195561.5515 EKtot = 49742.6048 EPtot = -245304.1563 BOND = 1409.4761 ANGLE = 3709.9557 DIHED = 5365.4113 1-4 NB = 1796.3592 1-4 EEL = 24413.3268 VDWAALS = 29864.5955 EELEC = -311863.2809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 243226.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195560.8137 EKtot = 49858.4094 EPtot = -245419.2232 BOND = 1393.1661 ANGLE = 3705.9146 DIHED = 5349.9126 1-4 NB = 1799.0198 1-4 EEL = 24383.5800 VDWAALS = 29593.7327 EELEC = -311644.5489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 243227.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195561.1459 EKtot = 49783.4775 EPtot = -245344.6233 BOND = 1401.8036 ANGLE = 3644.1067 DIHED = 5357.0328 1-4 NB = 1803.6193 1-4 EEL = 24445.0186 VDWAALS = 30050.0397 EELEC = -312046.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 243228.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195561.1939 EKtot = 49766.2321 EPtot = -245327.4260 BOND = 1375.2001 ANGLE = 3644.7529 DIHED = 5375.9447 1-4 NB = 1800.0482 1-4 EEL = 24337.6341 VDWAALS = 29805.8050 EELEC = -311666.8109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 243229.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195560.5634 EKtot = 49953.2528 EPtot = -245513.8163 BOND = 1404.2645 ANGLE = 3726.9442 DIHED = 5349.8003 1-4 NB = 1769.2737 1-4 EEL = 24360.4651 VDWAALS = 29915.1354 EELEC = -312039.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 243230.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195560.9293 EKtot = 50021.8000 EPtot = -245582.7293 BOND = 1391.3950 ANGLE = 3632.6933 DIHED = 5370.0860 1-4 NB = 1827.0328 1-4 EEL = 24436.7118 VDWAALS = 29767.1515 EELEC = -312007.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 243231.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195561.4228 EKtot = 50090.4886 EPtot = -245651.9115 BOND = 1371.9082 ANGLE = 3644.2250 DIHED = 5405.5170 1-4 NB = 1793.6268 1-4 EEL = 24489.5538 VDWAALS = 29746.1359 EELEC = -312102.8781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 243232.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195560.9030 EKtot = 50019.8851 EPtot = -245580.7881 BOND = 1414.3872 ANGLE = 3736.3925 DIHED = 5407.9634 1-4 NB = 1743.4698 1-4 EEL = 24367.2773 VDWAALS = 29746.0543 EELEC = -311996.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 243233.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195561.0617 EKtot = 49979.4689 EPtot = -245540.5307 BOND = 1373.0825 ANGLE = 3673.1966 DIHED = 5384.5010 1-4 NB = 1796.1225 1-4 EEL = 24372.1433 VDWAALS = 29424.4318 EELEC = -311564.0084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 243234.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195560.6715 EKtot = 49951.8640 EPtot = -245512.5355 BOND = 1356.8393 ANGLE = 3657.6878 DIHED = 5355.5728 1-4 NB = 1790.7549 1-4 EEL = 24374.1664 VDWAALS = 29811.8769 EELEC = -311859.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 243235.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195562.2416 EKtot = 49903.2480 EPtot = -245465.4896 BOND = 1411.2551 ANGLE = 3582.4031 DIHED = 5335.9278 1-4 NB = 1785.4732 1-4 EEL = 24339.9195 VDWAALS = 29842.2608 EELEC = -311762.7292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 243236.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195560.3993 EKtot = 49876.4735 EPtot = -245436.8728 BOND = 1445.1536 ANGLE = 3670.6152 DIHED = 5405.7130 1-4 NB = 1785.3718 1-4 EEL = 24383.9944 VDWAALS = 29609.2226 EELEC = -311736.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 243237.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195559.6301 EKtot = 49769.9759 EPtot = -245329.6060 BOND = 1360.0146 ANGLE = 3765.5327 DIHED = 5378.6295 1-4 NB = 1800.0984 1-4 EEL = 24344.9919 VDWAALS = 29571.2972 EELEC = -311550.1703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 243238.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195561.2514 EKtot = 49861.6855 EPtot = -245422.9369 BOND = 1436.1675 ANGLE = 3711.2197 DIHED = 5393.0911 1-4 NB = 1791.5453 1-4 EEL = 24398.8342 VDWAALS = 29496.1865 EELEC = -311649.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 243239.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195561.1581 EKtot = 49967.9038 EPtot = -245529.0619 BOND = 1375.5165 ANGLE = 3648.4846 DIHED = 5397.0799 1-4 NB = 1814.4080 1-4 EEL = 24375.6439 VDWAALS = 30093.7590 EELEC = -312233.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 243240.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -195560.5241 EKtot = 49594.4845 EPtot = -245155.0086 BOND = 1383.2767 ANGLE = 3715.8557 DIHED = 5399.6053 1-4 NB = 1773.7117 1-4 EEL = 24376.6188 VDWAALS = 30246.7106 EELEC = -312050.7875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 243241.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195560.5170 EKtot = 49700.0127 EPtot = -245260.5297 BOND = 1361.3846 ANGLE = 3741.8903 DIHED = 5383.2905 1-4 NB = 1787.4074 1-4 EEL = 24411.8815 VDWAALS = 29918.9831 EELEC = -311865.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 243242.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195559.6524 EKtot = 49761.0202 EPtot = -245320.6726 BOND = 1401.5883 ANGLE = 3790.9336 DIHED = 5370.8658 1-4 NB = 1803.4183 1-4 EEL = 24340.9567 VDWAALS = 29600.5630 EELEC = -311628.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 243243.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195559.4421 EKtot = 49852.2199 EPtot = -245411.6620 BOND = 1426.4291 ANGLE = 3680.6701 DIHED = 5348.9210 1-4 NB = 1779.0304 1-4 EEL = 24391.3090 VDWAALS = 29890.5372 EELEC = -311928.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 243244.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195559.1110 EKtot = 49879.9305 EPtot = -245439.0416 BOND = 1374.9062 ANGLE = 3685.4798 DIHED = 5370.3137 1-4 NB = 1826.0413 1-4 EEL = 24409.6657 VDWAALS = 29903.0840 EELEC = -312008.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 243245.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195559.1666 EKtot = 49999.7631 EPtot = -245558.9297 BOND = 1425.6775 ANGLE = 3762.7152 DIHED = 5328.7085 1-4 NB = 1797.6703 1-4 EEL = 24387.0236 VDWAALS = 30630.0801 EELEC = -312890.8048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 243246.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195561.0181 EKtot = 49839.0588 EPtot = -245400.0769 BOND = 1412.0660 ANGLE = 3721.9568 DIHED = 5392.5574 1-4 NB = 1775.6105 1-4 EEL = 24388.8253 VDWAALS = 29722.1870 EELEC = -311813.2800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 243247.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195559.9357 EKtot = 50006.1191 EPtot = -245566.0549 BOND = 1379.4135 ANGLE = 3742.7339 DIHED = 5359.5617 1-4 NB = 1822.9029 1-4 EEL = 24386.7951 VDWAALS = 30022.8794 EELEC = -312280.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 243248.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195560.3678 EKtot = 49837.9473 EPtot = -245398.3151 BOND = 1420.9692 ANGLE = 3763.3688 DIHED = 5339.2205 1-4 NB = 1775.4215 1-4 EEL = 24337.1602 VDWAALS = 30000.5981 EELEC = -312035.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 243249.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195561.7250 EKtot = 50013.0765 EPtot = -245574.8015 BOND = 1441.6373 ANGLE = 3702.1391 DIHED = 5371.7680 1-4 NB = 1789.6053 1-4 EEL = 24405.6259 VDWAALS = 30032.8061 EELEC = -312318.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 243250.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195560.0197 EKtot = 49777.3260 EPtot = -245337.3457 BOND = 1505.9986 ANGLE = 3695.3518 DIHED = 5397.8603 1-4 NB = 1768.8975 1-4 EEL = 24343.0223 VDWAALS = 29495.9908 EELEC = -311544.4670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 243251.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195561.9282 EKtot = 50100.3288 EPtot = -245662.2569 BOND = 1345.3816 ANGLE = 3761.9597 DIHED = 5344.2304 1-4 NB = 1770.0072 1-4 EEL = 24351.8945 VDWAALS = 29885.7931 EELEC = -312121.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 243252.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -195559.9566 EKtot = 49609.8922 EPtot = -245169.8488 BOND = 1425.0450 ANGLE = 3723.1374 DIHED = 5349.7235 1-4 NB = 1784.6324 1-4 EEL = 24410.3329 VDWAALS = 30033.6729 EELEC = -311896.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 243253.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195558.8166 EKtot = 49830.2829 EPtot = -245389.0995 BOND = 1419.8521 ANGLE = 3717.2797 DIHED = 5351.6715 1-4 NB = 1798.8274 1-4 EEL = 24287.5623 VDWAALS = 29589.3499 EELEC = -311553.6426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 243254.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195560.6361 EKtot = 49951.8122 EPtot = -245512.4483 BOND = 1379.4145 ANGLE = 3704.7733 DIHED = 5435.0089 1-4 NB = 1802.5152 1-4 EEL = 24397.4158 VDWAALS = 29740.7737 EELEC = -311972.3497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 243255.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195559.7071 EKtot = 49777.8789 EPtot = -245337.5859 BOND = 1361.0283 ANGLE = 3683.0228 DIHED = 5400.9268 1-4 NB = 1812.0721 1-4 EEL = 24495.2769 VDWAALS = 30102.1161 EELEC = -312192.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 243256.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195561.3460 EKtot = 49778.5791 EPtot = -245339.9250 BOND = 1421.3722 ANGLE = 3638.4960 DIHED = 5366.9294 1-4 NB = 1791.8159 1-4 EEL = 24366.0907 VDWAALS = 29587.0369 EELEC = -311511.6662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 243257.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195561.3113 EKtot = 49835.5667 EPtot = -245396.8781 BOND = 1371.6133 ANGLE = 3723.6231 DIHED = 5353.3004 1-4 NB = 1788.4776 1-4 EEL = 24334.5834 VDWAALS = 29846.6259 EELEC = -311815.1018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 243258.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195560.7121 EKtot = 50022.3475 EPtot = -245583.0597 BOND = 1421.4427 ANGLE = 3671.2085 DIHED = 5396.1575 1-4 NB = 1813.8954 1-4 EEL = 24410.4563 VDWAALS = 29994.6955 EELEC = -312290.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 243259.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195562.0320 EKtot = 49925.5921 EPtot = -245487.6240 BOND = 1343.3027 ANGLE = 3717.2649 DIHED = 5368.5126 1-4 NB = 1781.5028 1-4 EEL = 24379.6168 VDWAALS = 29978.6962 EELEC = -312056.5201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 243260.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195561.4692 EKtot = 49949.4654 EPtot = -245510.9346 BOND = 1355.7387 ANGLE = 3711.4760 DIHED = 5341.3218 1-4 NB = 1812.8038 1-4 EEL = 24364.6811 VDWAALS = 29764.8338 EELEC = -311861.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 243261.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195560.8306 EKtot = 49902.5133 EPtot = -245463.3439 BOND = 1415.4774 ANGLE = 3730.8163 DIHED = 5374.6035 1-4 NB = 1745.2061 1-4 EEL = 24408.3372 VDWAALS = 30512.2564 EELEC = -312650.0407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 243262.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195560.6031 EKtot = 50016.5920 EPtot = -245577.1951 BOND = 1438.4564 ANGLE = 3733.8161 DIHED = 5380.1026 1-4 NB = 1769.2907 1-4 EEL = 24362.2605 VDWAALS = 29938.2665 EELEC = -312199.3880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 243263.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195559.2930 EKtot = 49985.9871 EPtot = -245545.2801 BOND = 1398.1681 ANGLE = 3735.5090 DIHED = 5411.5107 1-4 NB = 1807.5982 1-4 EEL = 24424.2333 VDWAALS = 30162.8646 EELEC = -312485.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 243264.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195560.5351 EKtot = 50117.6847 EPtot = -245678.2198 BOND = 1389.3573 ANGLE = 3695.9090 DIHED = 5394.8718 1-4 NB = 1808.5642 1-4 EEL = 24434.1297 VDWAALS = 29718.3919 EELEC = -312119.4437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 243265.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195560.1978 EKtot = 49991.5689 EPtot = -245551.7667 BOND = 1413.5312 ANGLE = 3750.1363 DIHED = 5399.5303 1-4 NB = 1790.9271 1-4 EEL = 24417.9261 VDWAALS = 29841.8861 EELEC = -312165.7039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 243266.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -195559.8228 EKtot = 50015.4913 EPtot = -245575.3141 BOND = 1423.0093 ANGLE = 3630.6353 DIHED = 5366.8857 1-4 NB = 1823.4771 1-4 EEL = 24405.1743 VDWAALS = 29687.5049 EELEC = -311912.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 243267.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195559.9876 EKtot = 49784.5828 EPtot = -245344.5704 BOND = 1459.6045 ANGLE = 3737.5106 DIHED = 5378.3599 1-4 NB = 1785.6385 1-4 EEL = 24328.2417 VDWAALS = 29914.2588 EELEC = -311948.1845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 243268.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195561.8017 EKtot = 50019.6476 EPtot = -245581.4494 BOND = 1396.2835 ANGLE = 3709.2097 DIHED = 5350.3358 1-4 NB = 1831.8689 1-4 EEL = 24430.6013 VDWAALS = 30045.4525 EELEC = -312345.2011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 243269.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195560.2117 EKtot = 49979.9506 EPtot = -245540.1622 BOND = 1401.3054 ANGLE = 3724.9646 DIHED = 5353.8443 1-4 NB = 1786.8762 1-4 EEL = 24383.1413 VDWAALS = 29599.4571 EELEC = -311789.7511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 243270.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195559.8381 EKtot = 49806.5717 EPtot = -245366.4098 BOND = 1394.6898 ANGLE = 3764.1481 DIHED = 5427.1047 1-4 NB = 1805.9534 1-4 EEL = 24393.5742 VDWAALS = 29819.2204 EELEC = -311971.1005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 243271.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -195559.9041 EKtot = 49661.2705 EPtot = -245221.1746 BOND = 1424.1378 ANGLE = 3707.0826 DIHED = 5432.2221 1-4 NB = 1822.7641 1-4 EEL = 24346.8032 VDWAALS = 29737.4869 EELEC = -311691.6713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 243272.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195562.0620 EKtot = 49905.6174 EPtot = -245467.6795 BOND = 1408.0048 ANGLE = 3743.0843 DIHED = 5376.3813 1-4 NB = 1787.8471 1-4 EEL = 24431.5888 VDWAALS = 29954.0660 EELEC = -312168.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 243273.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195561.4350 EKtot = 49883.9029 EPtot = -245445.3380 BOND = 1398.0093 ANGLE = 3714.2884 DIHED = 5354.2084 1-4 NB = 1813.1679 1-4 EEL = 24387.1005 VDWAALS = 29977.8048 EELEC = -312089.9172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 243274.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195561.2692 EKtot = 49809.8190 EPtot = -245371.0882 BOND = 1381.1330 ANGLE = 3717.2602 DIHED = 5383.9322 1-4 NB = 1777.5712 1-4 EEL = 24375.9999 VDWAALS = 29835.6173 EELEC = -311842.6020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 243275.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195560.7798 EKtot = 49961.6543 EPtot = -245522.4341 BOND = 1394.8571 ANGLE = 3653.6494 DIHED = 5405.2221 1-4 NB = 1798.8864 1-4 EEL = 24403.5519 VDWAALS = 29610.0512 EELEC = -311788.6523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 243276.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195559.1831 EKtot = 49923.5727 EPtot = -245482.7557 BOND = 1396.1670 ANGLE = 3759.5921 DIHED = 5410.0060 1-4 NB = 1764.7080 1-4 EEL = 24333.1951 VDWAALS = 29856.3196 EELEC = -312002.7436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 243277.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195559.9326 EKtot = 49956.1107 EPtot = -245516.0433 BOND = 1434.0129 ANGLE = 3716.0121 DIHED = 5368.4175 1-4 NB = 1771.2900 1-4 EEL = 24381.4283 VDWAALS = 29560.8118 EELEC = -311748.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 243278.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195561.1484 EKtot = 49707.2568 EPtot = -245268.4052 BOND = 1413.2991 ANGLE = 3716.6044 DIHED = 5400.6125 1-4 NB = 1788.6585 1-4 EEL = 24343.0345 VDWAALS = 29937.6555 EELEC = -311868.2697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 243279.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195560.9952 EKtot = 49772.8706 EPtot = -245333.8658 BOND = 1419.9343 ANGLE = 3719.2523 DIHED = 5381.8389 1-4 NB = 1772.8115 1-4 EEL = 24375.0163 VDWAALS = 30074.9076 EELEC = -312077.6267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 243280.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195559.5626 EKtot = 49899.5889 EPtot = -245459.1515 BOND = 1381.8756 ANGLE = 3702.4376 DIHED = 5387.4795 1-4 NB = 1773.3224 1-4 EEL = 24392.8484 VDWAALS = 29788.1600 EELEC = -311885.2749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 243281.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195560.5988 EKtot = 49829.4380 EPtot = -245390.0368 BOND = 1373.2299 ANGLE = 3729.4469 DIHED = 5373.6717 1-4 NB = 1799.7561 1-4 EEL = 24337.5094 VDWAALS = 29716.0250 EELEC = -311719.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 243282.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195561.1074 EKtot = 49970.6061 EPtot = -245531.7134 BOND = 1372.1189 ANGLE = 3798.1669 DIHED = 5384.6238 1-4 NB = 1773.3989 1-4 EEL = 24366.4089 VDWAALS = 30104.1708 EELEC = -312330.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 243283.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195561.5135 EKtot = 50037.2595 EPtot = -245598.7730 BOND = 1450.4384 ANGLE = 3658.5290 DIHED = 5384.5001 1-4 NB = 1768.8995 1-4 EEL = 24306.9312 VDWAALS = 30009.7348 EELEC = -312177.8060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 243284.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195560.6895 EKtot = 49897.9328 EPtot = -245458.6223 BOND = 1427.6336 ANGLE = 3744.5284 DIHED = 5351.0364 1-4 NB = 1770.6219 1-4 EEL = 24408.6497 VDWAALS = 29834.4981 EELEC = -311995.5904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 243285.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195561.0631 EKtot = 50035.8055 EPtot = -245596.8686 BOND = 1390.6226 ANGLE = 3701.7406 DIHED = 5398.2216 1-4 NB = 1801.6516 1-4 EEL = 24394.3131 VDWAALS = 29961.4127 EELEC = -312244.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 243286.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195560.5889 EKtot = 50123.2184 EPtot = -245683.8073 BOND = 1402.3869 ANGLE = 3650.2029 DIHED = 5376.7334 1-4 NB = 1814.0767 1-4 EEL = 24394.3148 VDWAALS = 30058.8298 EELEC = -312380.3519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 243287.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195560.5623 EKtot = 49920.5588 EPtot = -245481.1211 BOND = 1371.4066 ANGLE = 3733.7711 DIHED = 5386.8790 1-4 NB = 1784.9926 1-4 EEL = 24383.6852 VDWAALS = 29928.9199 EELEC = -312070.7754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 243288.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195560.0603 EKtot = 50018.0856 EPtot = -245578.1459 BOND = 1388.0307 ANGLE = 3751.7174 DIHED = 5388.4460 1-4 NB = 1780.7458 1-4 EEL = 24406.9125 VDWAALS = 29672.5938 EELEC = -311966.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 243289.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195560.2752 EKtot = 49986.5735 EPtot = -245546.8487 BOND = 1428.4551 ANGLE = 3767.4019 DIHED = 5417.7949 1-4 NB = 1778.7500 1-4 EEL = 24414.4384 VDWAALS = 30058.3464 EELEC = -312412.0354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 243290.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195561.3257 EKtot = 49895.2920 EPtot = -245456.6177 BOND = 1418.1886 ANGLE = 3776.4522 DIHED = 5381.3276 1-4 NB = 1802.1204 1-4 EEL = 24404.2160 VDWAALS = 29673.4111 EELEC = -311912.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 243291.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195561.2793 EKtot = 49831.5882 EPtot = -245392.8675 BOND = 1413.9801 ANGLE = 3751.8630 DIHED = 5357.5118 1-4 NB = 1783.3481 1-4 EEL = 24381.5065 VDWAALS = 30135.6578 EELEC = -312216.7348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 243292.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195563.2315 EKtot = 50007.8861 EPtot = -245571.1176 BOND = 1393.5630 ANGLE = 3759.5522 DIHED = 5370.5256 1-4 NB = 1777.8218 1-4 EEL = 24371.3341 VDWAALS = 30121.7979 EELEC = -312365.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 243293.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195560.7967 EKtot = 49695.9576 EPtot = -245256.7543 BOND = 1350.3881 ANGLE = 3744.1183 DIHED = 5389.0652 1-4 NB = 1812.0787 1-4 EEL = 24366.3803 VDWAALS = 29657.0167 EELEC = -311575.8015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 243294.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195560.1784 EKtot = 49795.3278 EPtot = -245355.5062 BOND = 1395.5477 ANGLE = 3760.8618 DIHED = 5375.5696 1-4 NB = 1781.3502 1-4 EEL = 24385.4073 VDWAALS = 29711.0460 EELEC = -311765.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 243295.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195561.0178 EKtot = 49987.0157 EPtot = -245548.0335 BOND = 1404.5799 ANGLE = 3706.0815 DIHED = 5361.3355 1-4 NB = 1824.2363 1-4 EEL = 24467.0490 VDWAALS = 30242.1784 EELEC = -312553.4939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 243296.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195561.8836 EKtot = 50010.8608 EPtot = -245572.7444 BOND = 1376.2989 ANGLE = 3685.0741 DIHED = 5419.7395 1-4 NB = 1829.7171 1-4 EEL = 24363.5048 VDWAALS = 30059.5770 EELEC = -312306.6560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 243297.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195561.6396 EKtot = 49821.2201 EPtot = -245382.8597 BOND = 1393.2534 ANGLE = 3715.1401 DIHED = 5394.4283 1-4 NB = 1773.8907 1-4 EEL = 24298.1374 VDWAALS = 29639.7110 EELEC = -311597.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 243298.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195560.6104 EKtot = 50024.0795 EPtot = -245584.6899 BOND = 1419.8845 ANGLE = 3744.9365 DIHED = 5404.2541 1-4 NB = 1776.7884 1-4 EEL = 24330.6554 VDWAALS = 29727.9903 EELEC = -311989.1991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 243299.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195560.4411 EKtot = 49856.1063 EPtot = -245416.5473 BOND = 1404.6394 ANGLE = 3716.1697 DIHED = 5379.8948 1-4 NB = 1805.2874 1-4 EEL = 24339.4818 VDWAALS = 29857.8912 EELEC = -311919.9116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 243300.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195560.7223 EKtot = 50020.0411 EPtot = -245580.7634 BOND = 1371.9018 ANGLE = 3748.8493 DIHED = 5431.7347 1-4 NB = 1795.7772 1-4 EEL = 24344.2174 VDWAALS = 29916.0546 EELEC = -312189.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 243301.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195560.3516 EKtot = 49922.5656 EPtot = -245482.9172 BOND = 1383.1745 ANGLE = 3763.3602 DIHED = 5416.5404 1-4 NB = 1806.5645 1-4 EEL = 24436.5591 VDWAALS = 29953.3882 EELEC = -312242.5039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 243302.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195560.0391 EKtot = 49771.2414 EPtot = -245331.2804 BOND = 1363.9052 ANGLE = 3734.3433 DIHED = 5397.2800 1-4 NB = 1840.2764 1-4 EEL = 24381.3744 VDWAALS = 30259.0939 EELEC = -312307.5536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 243303.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195561.4659 EKtot = 50090.8918 EPtot = -245652.3577 BOND = 1415.7165 ANGLE = 3782.5873 DIHED = 5444.9048 1-4 NB = 1765.7926 1-4 EEL = 24351.9725 VDWAALS = 29393.1328 EELEC = -311806.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 243304.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195560.0567 EKtot = 49887.0287 EPtot = -245447.0854 BOND = 1373.2165 ANGLE = 3772.4482 DIHED = 5411.9939 1-4 NB = 1794.6965 1-4 EEL = 24358.1532 VDWAALS = 29732.1318 EELEC = -311889.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 243305.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195559.4991 EKtot = 49822.0693 EPtot = -245381.5683 BOND = 1424.3449 ANGLE = 3766.2134 DIHED = 5413.4055 1-4 NB = 1783.6911 1-4 EEL = 24315.2368 VDWAALS = 29824.0181 EELEC = -311908.4782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 243306.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195559.9360 EKtot = 49974.5792 EPtot = -245534.5153 BOND = 1394.7084 ANGLE = 3728.1328 DIHED = 5382.2764 1-4 NB = 1758.9639 1-4 EEL = 24397.3627 VDWAALS = 29922.0189 EELEC = -312117.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 243307.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195559.6271 EKtot = 49730.2982 EPtot = -245289.9253 BOND = 1415.9658 ANGLE = 3677.7504 DIHED = 5418.3639 1-4 NB = 1790.6239 1-4 EEL = 24417.3425 VDWAALS = 30027.2042 EELEC = -312037.1760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 243308.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -195559.8773 EKtot = 49715.7126 EPtot = -245275.5899 BOND = 1449.9212 ANGLE = 3741.4717 DIHED = 5401.6544 1-4 NB = 1803.5229 1-4 EEL = 24390.6893 VDWAALS = 29706.9858 EELEC = -311769.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 243309.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195561.1285 EKtot = 50001.3490 EPtot = -245562.4776 BOND = 1406.6330 ANGLE = 3755.4836 DIHED = 5411.9090 1-4 NB = 1810.0098 1-4 EEL = 24375.5072 VDWAALS = 29565.8006 EELEC = -311887.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 243310.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -195561.0925 EKtot = 49693.2204 EPtot = -245254.3129 BOND = 1463.4878 ANGLE = 3650.3723 DIHED = 5356.9454 1-4 NB = 1758.3263 1-4 EEL = 24337.9473 VDWAALS = 30331.3438 EELEC = -312152.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 243311.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195560.9245 EKtot = 49745.0082 EPtot = -245305.9327 BOND = 1419.4341 ANGLE = 3727.0438 DIHED = 5386.4276 1-4 NB = 1777.4586 1-4 EEL = 24344.0516 VDWAALS = 29606.7931 EELEC = -311567.1414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 243312.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195560.9238 EKtot = 49833.8058 EPtot = -245394.7296 BOND = 1360.1686 ANGLE = 3692.5680 DIHED = 5412.1098 1-4 NB = 1802.0079 1-4 EEL = 24382.9439 VDWAALS = 30317.7076 EELEC = -312362.2355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 243313.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -195560.9524 EKtot = 50173.8114 EPtot = -245734.7638 BOND = 1400.9317 ANGLE = 3702.8639 DIHED = 5415.4322 1-4 NB = 1798.3566 1-4 EEL = 24412.1718 VDWAALS = 30200.9008 EELEC = -312665.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 243314.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195561.1067 EKtot = 50105.6860 EPtot = -245666.7927 BOND = 1443.8341 ANGLE = 3713.1656 DIHED = 5365.9753 1-4 NB = 1803.1079 1-4 EEL = 24367.4810 VDWAALS = 29622.2372 EELEC = -311982.5939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 243315.000 TEMP(K) = 304.78 PRESS = 0.0 Etot = -195561.0517 EKtot = 50256.9363 EPtot = -245817.9880 BOND = 1431.1178 ANGLE = 3665.0719 DIHED = 5370.8558 1-4 NB = 1798.2476 1-4 EEL = 24416.7366 VDWAALS = 29704.4536 EELEC = -312204.4713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 243316.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195562.5652 EKtot = 49844.5825 EPtot = -245407.1478 BOND = 1393.4984 ANGLE = 3731.2450 DIHED = 5356.5376 1-4 NB = 1784.0949 1-4 EEL = 24427.9599 VDWAALS = 29767.9073 EELEC = -311868.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 243317.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195559.2914 EKtot = 49904.3247 EPtot = -245463.6161 BOND = 1415.2700 ANGLE = 3759.0569 DIHED = 5413.9963 1-4 NB = 1791.2023 1-4 EEL = 24380.0621 VDWAALS = 29913.5717 EELEC = -312136.7754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 243318.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195560.5963 EKtot = 49963.3115 EPtot = -245523.9078 BOND = 1385.9971 ANGLE = 3683.9711 DIHED = 5415.3533 1-4 NB = 1774.8593 1-4 EEL = 24380.3614 VDWAALS = 29597.7713 EELEC = -311762.2214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 243319.000 TEMP(K) = 299.43 PRESS = 0.0 Etot = -195557.8414 EKtot = 49375.0278 EPtot = -244932.8692 BOND = 1482.9875 ANGLE = 3698.0364 DIHED = 5378.3983 1-4 NB = 1804.0994 1-4 EEL = 24400.1364 VDWAALS = 29394.4237 EELEC = -311090.9509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 243320.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195561.6086 EKtot = 49752.4769 EPtot = -245314.0856 BOND = 1383.8166 ANGLE = 3708.5561 DIHED = 5347.2857 1-4 NB = 1814.1082 1-4 EEL = 24468.9698 VDWAALS = 29621.1424 EELEC = -311657.9643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 243321.000 TEMP(K) = 304.23 PRESS = 0.0 Etot = -195560.2845 EKtot = 50166.8444 EPtot = -245727.1289 BOND = 1365.8284 ANGLE = 3673.9527 DIHED = 5375.0305 1-4 NB = 1785.8991 1-4 EEL = 24448.5338 VDWAALS = 30008.4848 EELEC = -312384.8582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 243322.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195561.6001 EKtot = 49976.0759 EPtot = -245537.6760 BOND = 1413.0063 ANGLE = 3732.9294 DIHED = 5357.2220 1-4 NB = 1774.7270 1-4 EEL = 24337.1240 VDWAALS = 29895.9864 EELEC = -312048.6712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 243323.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195561.3548 EKtot = 49775.2901 EPtot = -245336.6449 BOND = 1381.6281 ANGLE = 3758.8694 DIHED = 5419.3182 1-4 NB = 1784.0088 1-4 EEL = 24374.0869 VDWAALS = 30110.1110 EELEC = -312164.6672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 243324.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195561.5414 EKtot = 49988.8116 EPtot = -245550.3530 BOND = 1434.1413 ANGLE = 3738.9805 DIHED = 5368.6363 1-4 NB = 1796.2220 1-4 EEL = 24372.1256 VDWAALS = 29629.6936 EELEC = -311890.1523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 243325.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195560.5200 EKtot = 49896.6494 EPtot = -245457.1694 BOND = 1457.3645 ANGLE = 3797.9217 DIHED = 5359.1214 1-4 NB = 1782.7371 1-4 EEL = 24393.9165 VDWAALS = 30077.5813 EELEC = -312325.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 243326.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195561.8811 EKtot = 50027.0798 EPtot = -245588.9609 BOND = 1403.6800 ANGLE = 3744.9338 DIHED = 5393.7993 1-4 NB = 1791.2074 1-4 EEL = 24361.9388 VDWAALS = 29889.5212 EELEC = -312174.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 243327.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195561.9389 EKtot = 49876.4349 EPtot = -245438.3739 BOND = 1384.1918 ANGLE = 3762.2003 DIHED = 5384.0883 1-4 NB = 1826.4325 1-4 EEL = 24377.0409 VDWAALS = 29889.8972 EELEC = -312062.2249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 243328.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195561.2576 EKtot = 50026.8030 EPtot = -245588.0606 BOND = 1394.9854 ANGLE = 3767.6374 DIHED = 5396.2558 1-4 NB = 1769.2330 1-4 EEL = 24386.0656 VDWAALS = 30021.1898 EELEC = -312323.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 243329.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195561.5365 EKtot = 50077.0654 EPtot = -245638.6019 BOND = 1439.0701 ANGLE = 3751.8542 DIHED = 5389.3815 1-4 NB = 1797.9951 1-4 EEL = 24454.0653 VDWAALS = 30148.3367 EELEC = -312619.3047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 243330.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195563.4032 EKtot = 50051.4497 EPtot = -245614.8529 BOND = 1388.3558 ANGLE = 3697.3668 DIHED = 5395.2837 1-4 NB = 1773.1075 1-4 EEL = 24421.8188 VDWAALS = 30122.7254 EELEC = -312413.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 243331.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195560.5953 EKtot = 50084.6133 EPtot = -245645.2086 BOND = 1415.3483 ANGLE = 3752.5617 DIHED = 5393.7964 1-4 NB = 1833.3889 1-4 EEL = 24480.2247 VDWAALS = 29636.8893 EELEC = -312157.4179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 243332.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195559.6634 EKtot = 49994.1793 EPtot = -245553.8427 BOND = 1409.5424 ANGLE = 3758.7597 DIHED = 5378.6082 1-4 NB = 1810.4153 1-4 EEL = 24327.6243 VDWAALS = 30298.8777 EELEC = -312537.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 243333.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -195559.8215 EKtot = 49619.6818 EPtot = -245179.5033 BOND = 1479.6782 ANGLE = 3692.5931 DIHED = 5400.6782 1-4 NB = 1781.3567 1-4 EEL = 24330.2829 VDWAALS = 29900.1480 EELEC = -311764.2404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 243334.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195558.6078 EKtot = 49730.8293 EPtot = -245289.4371 BOND = 1412.3867 ANGLE = 3699.3391 DIHED = 5402.9659 1-4 NB = 1788.5781 1-4 EEL = 24337.7147 VDWAALS = 30171.1607 EELEC = -312101.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 243335.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195559.0835 EKtot = 49745.7577 EPtot = -245304.8412 BOND = 1414.6377 ANGLE = 3746.3798 DIHED = 5391.0862 1-4 NB = 1783.1349 1-4 EEL = 24432.2627 VDWAALS = 29909.1662 EELEC = -311981.5086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 243336.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -195561.1594 EKtot = 49658.3930 EPtot = -245219.5524 BOND = 1401.7987 ANGLE = 3744.4156 DIHED = 5379.4950 1-4 NB = 1821.2875 1-4 EEL = 24386.2183 VDWAALS = 29759.1593 EELEC = -311711.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 243337.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195560.0005 EKtot = 49812.5138 EPtot = -245372.5144 BOND = 1374.6871 ANGLE = 3791.3429 DIHED = 5429.4500 1-4 NB = 1782.6565 1-4 EEL = 24345.8744 VDWAALS = 29551.0782 EELEC = -311647.6036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 243338.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195561.3260 EKtot = 50020.4296 EPtot = -245581.7556 BOND = 1367.8813 ANGLE = 3644.8675 DIHED = 5366.3283 1-4 NB = 1819.2013 1-4 EEL = 24354.9939 VDWAALS = 29808.6075 EELEC = -311943.6353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 243339.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195558.9892 EKtot = 49972.8377 EPtot = -245531.8269 BOND = 1438.1452 ANGLE = 3704.6271 DIHED = 5407.2289 1-4 NB = 1797.5843 1-4 EEL = 24415.1405 VDWAALS = 30350.3226 EELEC = -312644.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 243340.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195559.1818 EKtot = 49750.4964 EPtot = -245309.6782 BOND = 1364.5063 ANGLE = 3796.0325 DIHED = 5390.6436 1-4 NB = 1837.4645 1-4 EEL = 24403.1982 VDWAALS = 30214.8195 EELEC = -312316.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 243341.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195558.1269 EKtot = 49915.5411 EPtot = -245473.6680 BOND = 1403.2583 ANGLE = 3629.3232 DIHED = 5400.6005 1-4 NB = 1793.6305 1-4 EEL = 24405.1613 VDWAALS = 30029.4079 EELEC = -312135.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 243342.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195559.2156 EKtot = 49897.0267 EPtot = -245456.2423 BOND = 1367.9108 ANGLE = 3679.3322 DIHED = 5375.1925 1-4 NB = 1826.2942 1-4 EEL = 24387.3815 VDWAALS = 30383.4184 EELEC = -312475.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 243343.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195559.7706 EKtot = 49860.0189 EPtot = -245419.7895 BOND = 1387.1249 ANGLE = 3644.4307 DIHED = 5407.4012 1-4 NB = 1796.7295 1-4 EEL = 24388.3814 VDWAALS = 29618.4622 EELEC = -311662.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 243344.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195559.3174 EKtot = 49932.5981 EPtot = -245491.9155 BOND = 1404.4170 ANGLE = 3671.8620 DIHED = 5403.6986 1-4 NB = 1762.6317 1-4 EEL = 24400.9821 VDWAALS = 30084.2764 EELEC = -312219.7834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 243345.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195560.2759 EKtot = 49974.7960 EPtot = -245535.0719 BOND = 1339.4257 ANGLE = 3725.5115 DIHED = 5401.9256 1-4 NB = 1787.2542 1-4 EEL = 24380.3428 VDWAALS = 29915.7281 EELEC = -312085.2598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 243346.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195561.2945 EKtot = 49973.4418 EPtot = -245534.7363 BOND = 1332.3320 ANGLE = 3755.9847 DIHED = 5361.8267 1-4 NB = 1802.3481 1-4 EEL = 24380.5671 VDWAALS = 29951.3112 EELEC = -312119.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 243347.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195559.0325 EKtot = 49953.1260 EPtot = -245512.1585 BOND = 1392.3823 ANGLE = 3713.9083 DIHED = 5386.7533 1-4 NB = 1807.2620 1-4 EEL = 24408.2821 VDWAALS = 30014.1162 EELEC = -312234.8628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 243348.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195561.5506 EKtot = 50059.3831 EPtot = -245620.9336 BOND = 1386.0131 ANGLE = 3655.7176 DIHED = 5349.9547 1-4 NB = 1793.5097 1-4 EEL = 24382.0796 VDWAALS = 30359.8780 EELEC = -312548.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 243349.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195560.7893 EKtot = 49770.8407 EPtot = -245331.6300 BOND = 1362.4941 ANGLE = 3657.2171 DIHED = 5360.4925 1-4 NB = 1802.1356 1-4 EEL = 24328.5715 VDWAALS = 29637.5136 EELEC = -311480.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 243350.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -195559.8240 EKtot = 49685.6760 EPtot = -245245.5000 BOND = 1384.9278 ANGLE = 3704.3760 DIHED = 5390.8451 1-4 NB = 1764.1827 1-4 EEL = 24367.2585 VDWAALS = 30054.2190 EELEC = -311911.3091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 243351.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195559.7880 EKtot = 49854.8530 EPtot = -245414.6411 BOND = 1416.9523 ANGLE = 3667.4624 DIHED = 5345.2277 1-4 NB = 1769.8907 1-4 EEL = 24450.7022 VDWAALS = 29654.0913 EELEC = -311718.9677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 243352.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195560.5059 EKtot = 49830.9204 EPtot = -245391.4263 BOND = 1399.5438 ANGLE = 3615.4972 DIHED = 5361.4591 1-4 NB = 1781.6752 1-4 EEL = 24434.6052 VDWAALS = 29884.8312 EELEC = -311869.0379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 243353.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195560.8543 EKtot = 49972.5564 EPtot = -245533.4107 BOND = 1355.4382 ANGLE = 3685.7442 DIHED = 5338.1521 1-4 NB = 1794.4434 1-4 EEL = 24356.6105 VDWAALS = 29521.1935 EELEC = -311584.9926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 243354.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195560.9441 EKtot = 49884.5605 EPtot = -245445.5046 BOND = 1405.9002 ANGLE = 3725.1724 DIHED = 5375.9797 1-4 NB = 1803.1658 1-4 EEL = 24402.2023 VDWAALS = 30067.4162 EELEC = -312225.3412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 243355.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195559.3221 EKtot = 49867.2891 EPtot = -245426.6112 BOND = 1366.9046 ANGLE = 3723.0858 DIHED = 5393.0790 1-4 NB = 1788.0906 1-4 EEL = 24354.9841 VDWAALS = 30013.2308 EELEC = -312065.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 243356.000 TEMP(K) = 304.58 PRESS = 0.0 Etot = -195561.3271 EKtot = 50223.3085 EPtot = -245784.6356 BOND = 1437.8847 ANGLE = 3661.6367 DIHED = 5380.2625 1-4 NB = 1800.4182 1-4 EEL = 24412.4739 VDWAALS = 29837.3029 EELEC = -312314.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 243357.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195559.9485 EKtot = 49968.7054 EPtot = -245528.6539 BOND = 1438.4495 ANGLE = 3745.8523 DIHED = 5405.9189 1-4 NB = 1781.3086 1-4 EEL = 24383.4481 VDWAALS = 30150.4730 EELEC = -312434.1043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 243358.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195562.9587 EKtot = 50070.1566 EPtot = -245633.1153 BOND = 1466.2218 ANGLE = 3671.6745 DIHED = 5373.1171 1-4 NB = 1779.3056 1-4 EEL = 24422.1817 VDWAALS = 29924.5506 EELEC = -312270.1667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 243359.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195562.7314 EKtot = 49829.4915 EPtot = -245392.2229 BOND = 1407.0571 ANGLE = 3684.0512 DIHED = 5340.4626 1-4 NB = 1777.8833 1-4 EEL = 24364.8808 VDWAALS = 29761.8046 EELEC = -311728.3625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 243360.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195561.3211 EKtot = 49842.5756 EPtot = -245403.8967 BOND = 1404.2114 ANGLE = 3694.1884 DIHED = 5393.3108 1-4 NB = 1779.6864 1-4 EEL = 24400.0990 VDWAALS = 29887.9541 EELEC = -311963.3468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 243361.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195560.6405 EKtot = 49950.6425 EPtot = -245511.2831 BOND = 1403.5044 ANGLE = 3613.4978 DIHED = 5395.5617 1-4 NB = 1803.1067 1-4 EEL = 24387.9321 VDWAALS = 29829.3404 EELEC = -311944.2262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 243362.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195561.2788 EKtot = 49867.1635 EPtot = -245428.4424 BOND = 1382.0133 ANGLE = 3711.8763 DIHED = 5383.0979 1-4 NB = 1784.5870 1-4 EEL = 24363.8269 VDWAALS = 29947.1362 EELEC = -312000.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 243363.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -195561.6541 EKtot = 50160.3724 EPtot = -245722.0264 BOND = 1446.4519 ANGLE = 3694.0709 DIHED = 5423.6813 1-4 NB = 1766.6725 1-4 EEL = 24437.6729 VDWAALS = 29974.1644 EELEC = -312464.7402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 243364.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195560.0218 EKtot = 49685.8985 EPtot = -245245.9203 BOND = 1439.6513 ANGLE = 3760.2693 DIHED = 5375.0405 1-4 NB = 1777.5125 1-4 EEL = 24364.1683 VDWAALS = 29715.0885 EELEC = -311677.6506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 243365.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195561.0238 EKtot = 49978.6365 EPtot = -245539.6603 BOND = 1378.8051 ANGLE = 3735.3598 DIHED = 5411.4952 1-4 NB = 1809.1009 1-4 EEL = 24435.5938 VDWAALS = 30363.0929 EELEC = -312673.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 243366.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195558.5138 EKtot = 49846.1619 EPtot = -245404.6758 BOND = 1418.6658 ANGLE = 3702.9496 DIHED = 5381.3300 1-4 NB = 1807.1124 1-4 EEL = 24380.1232 VDWAALS = 30246.6963 EELEC = -312341.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 243367.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195559.6511 EKtot = 49793.6509 EPtot = -245353.3020 BOND = 1438.3083 ANGLE = 3705.2935 DIHED = 5338.1836 1-4 NB = 1792.6466 1-4 EEL = 24411.2202 VDWAALS = 30112.4074 EELEC = -312151.3616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 243368.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195561.4299 EKtot = 49844.6362 EPtot = -245406.0661 BOND = 1421.1349 ANGLE = 3711.7449 DIHED = 5375.7101 1-4 NB = 1798.4679 1-4 EEL = 24395.1215 VDWAALS = 29836.3202 EELEC = -311944.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 243369.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195562.5612 EKtot = 49942.9636 EPtot = -245505.5248 BOND = 1313.8756 ANGLE = 3735.4315 DIHED = 5369.1242 1-4 NB = 1800.4558 1-4 EEL = 24343.3956 VDWAALS = 30051.9077 EELEC = -312119.7152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 243370.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195560.7440 EKtot = 49929.8191 EPtot = -245490.5630 BOND = 1398.5317 ANGLE = 3729.5709 DIHED = 5359.2166 1-4 NB = 1814.8358 1-4 EEL = 24421.2348 VDWAALS = 29518.3288 EELEC = -311732.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 243371.000 TEMP(K) = 303.96 PRESS = 0.0 Etot = -195560.3404 EKtot = 50121.5273 EPtot = -245681.8678 BOND = 1404.2870 ANGLE = 3684.5434 DIHED = 5364.1214 1-4 NB = 1792.8541 1-4 EEL = 24449.8757 VDWAALS = 29903.8762 EELEC = -312281.4256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 243372.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195559.9387 EKtot = 49905.4949 EPtot = -245465.4336 BOND = 1427.2934 ANGLE = 3745.7311 DIHED = 5397.6491 1-4 NB = 1773.6213 1-4 EEL = 24434.8728 VDWAALS = 30102.9248 EELEC = -312347.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 243373.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -195559.7054 EKtot = 49465.2444 EPtot = -245024.9499 BOND = 1386.5311 ANGLE = 3747.1739 DIHED = 5384.0489 1-4 NB = 1802.0725 1-4 EEL = 24354.9162 VDWAALS = 29491.2727 EELEC = -311190.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 243374.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195561.7538 EKtot = 50047.0639 EPtot = -245608.8177 BOND = 1405.2533 ANGLE = 3659.7378 DIHED = 5367.0059 1-4 NB = 1811.5352 1-4 EEL = 24439.7573 VDWAALS = 30034.9135 EELEC = -312327.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 243375.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195560.6053 EKtot = 49875.4195 EPtot = -245436.0248 BOND = 1393.2917 ANGLE = 3696.9361 DIHED = 5370.0602 1-4 NB = 1815.8936 1-4 EEL = 24404.9325 VDWAALS = 29875.1343 EELEC = -311992.2733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9724E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 243376.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195561.1089 EKtot = 50004.3518 EPtot = -245565.4608 BOND = 1443.0929 ANGLE = 3656.2873 DIHED = 5403.0551 1-4 NB = 1827.8982 1-4 EEL = 24457.3242 VDWAALS = 30321.1468 EELEC = -312674.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 243377.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195560.5598 EKtot = 49870.7947 EPtot = -245431.3545 BOND = 1375.9375 ANGLE = 3786.5259 DIHED = 5406.0578 1-4 NB = 1791.4765 1-4 EEL = 24391.9118 VDWAALS = 29585.2126 EELEC = -311768.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 243378.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195560.3235 EKtot = 50017.2855 EPtot = -245577.6090 BOND = 1403.8311 ANGLE = 3671.3378 DIHED = 5380.9683 1-4 NB = 1799.6271 1-4 EEL = 24439.0855 VDWAALS = 30116.7720 EELEC = -312389.2308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 243379.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195559.9097 EKtot = 49869.1970 EPtot = -245429.1066 BOND = 1410.5629 ANGLE = 3683.4906 DIHED = 5387.7121 1-4 NB = 1811.5887 1-4 EEL = 24421.4340 VDWAALS = 29921.9506 EELEC = -312065.8456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 243380.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195559.0540 EKtot = 49769.9439 EPtot = -245328.9979 BOND = 1448.5009 ANGLE = 3704.3425 DIHED = 5376.6398 1-4 NB = 1783.2918 1-4 EEL = 24409.1767 VDWAALS = 29932.0719 EELEC = -311983.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2251E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 243381.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195559.8439 EKtot = 49806.8174 EPtot = -245366.6613 BOND = 1374.1695 ANGLE = 3742.7012 DIHED = 5395.4821 1-4 NB = 1764.1241 1-4 EEL = 24368.7119 VDWAALS = 30065.4489 EELEC = -312077.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 243382.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195559.9548 EKtot = 50128.4301 EPtot = -245688.3849 BOND = 1416.1884 ANGLE = 3718.0175 DIHED = 5417.9175 1-4 NB = 1783.1945 1-4 EEL = 24441.0817 VDWAALS = 29920.7489 EELEC = -312385.5334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 243383.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195560.5073 EKtot = 49947.1883 EPtot = -245507.6956 BOND = 1411.7400 ANGLE = 3672.6293 DIHED = 5376.4639 1-4 NB = 1788.8336 1-4 EEL = 24453.2057 VDWAALS = 29799.7444 EELEC = -312010.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 243384.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195559.5720 EKtot = 49847.0023 EPtot = -245406.5743 BOND = 1419.7333 ANGLE = 3672.1839 DIHED = 5436.9158 1-4 NB = 1794.6051 1-4 EEL = 24388.4485 VDWAALS = 30066.6367 EELEC = -312185.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 243385.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195559.2072 EKtot = 49863.9059 EPtot = -245423.1131 BOND = 1365.0202 ANGLE = 3746.8800 DIHED = 5418.3754 1-4 NB = 1805.6993 1-4 EEL = 24430.0361 VDWAALS = 30083.1334 EELEC = -312272.2576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 243386.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195560.4400 EKtot = 49844.6902 EPtot = -245405.1301 BOND = 1396.7125 ANGLE = 3685.0020 DIHED = 5403.1886 1-4 NB = 1803.6072 1-4 EEL = 24409.9407 VDWAALS = 29983.6116 EELEC = -312087.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 243387.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195557.6992 EKtot = 49694.0119 EPtot = -245251.7111 BOND = 1442.0756 ANGLE = 3750.0537 DIHED = 5380.3397 1-4 NB = 1779.0632 1-4 EEL = 24339.6225 VDWAALS = 29635.6977 EELEC = -311578.5636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 243388.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195560.0967 EKtot = 49714.8997 EPtot = -245274.9964 BOND = 1418.6908 ANGLE = 3730.4738 DIHED = 5330.7612 1-4 NB = 1821.2719 1-4 EEL = 24397.2598 VDWAALS = 29850.0876 EELEC = -311823.5415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 243389.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195560.2935 EKtot = 50057.2772 EPtot = -245617.5707 BOND = 1342.6859 ANGLE = 3727.9260 DIHED = 5374.6974 1-4 NB = 1747.4110 1-4 EEL = 24382.4635 VDWAALS = 29867.1375 EELEC = -312059.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 243390.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195560.3578 EKtot = 50109.0266 EPtot = -245669.3844 BOND = 1403.0541 ANGLE = 3728.4323 DIHED = 5358.8583 1-4 NB = 1783.2217 1-4 EEL = 24403.6634 VDWAALS = 29846.9529 EELEC = -312193.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 243391.000 TEMP(K) = 300.43 PRESS = 0.0 Etot = -195558.9654 EKtot = 49539.2528 EPtot = -245098.2182 BOND = 1387.3825 ANGLE = 3704.0833 DIHED = 5377.3481 1-4 NB = 1766.1839 1-4 EEL = 24407.6532 VDWAALS = 29906.4788 EELEC = -311647.3480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 243392.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195559.2756 EKtot = 49821.1571 EPtot = -245380.4326 BOND = 1404.9499 ANGLE = 3627.5300 DIHED = 5363.4682 1-4 NB = 1791.7527 1-4 EEL = 24360.9167 VDWAALS = 29830.1086 EELEC = -311759.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 243393.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195560.0139 EKtot = 49757.9360 EPtot = -245317.9499 BOND = 1426.6470 ANGLE = 3606.5785 DIHED = 5367.4627 1-4 NB = 1783.2236 1-4 EEL = 24350.6470 VDWAALS = 29350.4810 EELEC = -311202.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 243394.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195558.7574 EKtot = 49702.3535 EPtot = -245261.1108 BOND = 1412.1997 ANGLE = 3720.6603 DIHED = 5385.0185 1-4 NB = 1796.1187 1-4 EEL = 24373.1138 VDWAALS = 29556.7976 EELEC = -311505.0195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 243395.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195561.1837 EKtot = 50078.7811 EPtot = -245639.9648 BOND = 1354.9127 ANGLE = 3711.7702 DIHED = 5449.7890 1-4 NB = 1776.1554 1-4 EEL = 24324.2005 VDWAALS = 30113.6098 EELEC = -312370.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 243396.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195560.3826 EKtot = 49957.5167 EPtot = -245517.8993 BOND = 1365.0546 ANGLE = 3766.7189 DIHED = 5343.6701 1-4 NB = 1831.7731 1-4 EEL = 24381.0047 VDWAALS = 29780.8449 EELEC = -311986.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 243397.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195559.4338 EKtot = 49660.7477 EPtot = -245220.1815 BOND = 1403.9630 ANGLE = 3751.5063 DIHED = 5378.9152 1-4 NB = 1789.6330 1-4 EEL = 24368.9727 VDWAALS = 29769.2567 EELEC = -311682.4284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 243398.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -195559.1338 EKtot = 49728.7389 EPtot = -245287.8727 BOND = 1430.7319 ANGLE = 3765.1907 DIHED = 5333.4054 1-4 NB = 1799.7243 1-4 EEL = 24359.5219 VDWAALS = 29896.7102 EELEC = -311873.1571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 243399.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195560.5606 EKtot = 49778.7008 EPtot = -245339.2614 BOND = 1383.6722 ANGLE = 3658.7284 DIHED = 5392.1913 1-4 NB = 1765.6667 1-4 EEL = 24304.8875 VDWAALS = 29864.9429 EELEC = -311709.3505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 243400.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195559.9360 EKtot = 49900.9879 EPtot = -245460.9239 BOND = 1382.9924 ANGLE = 3678.9641 DIHED = 5371.9965 1-4 NB = 1803.1397 1-4 EEL = 24357.9952 VDWAALS = 30190.9872 EELEC = -312246.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2616E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 243400.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195560.4977 EKtot = 49909.4030 EPtot = -245469.9007 BOND = 1400.7155 ANGLE = 3718.1493 DIHED = 5392.2451 1-4 NB = 1790.0173 1-4 EEL = 24396.5918 VDWAALS = 29882.5225 EELEC = -312050.1422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 243400.000 TEMP(K) = 0.83 PRESS = 0.0 Etot = 0.9513 EKtot = 137.0575 EPtot = 137.3115 BOND = 31.5737 ANGLE = 46.4403 DIHED = 25.5071 1-4 NB = 18.5898 1-4 EEL = 43.2845 VDWAALS = 232.9460 EELEC = 295.6187 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0314 Ewald error estimate: 0.5778E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 7173.38 34.52 | Nonbond 13095.96 63.02 | Bond 3.20 0.02 | Angle 30.47 0.15 | Dihedral 121.72 0.59 | Shake 115.80 0.56 | RunMD 238.55 1.15 | Other 1.06 0.01 | ------------------------------ | Total 20780.14 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 482.86 2.32 | Build List 571.16 2.75 | --------------------------------- | Total 1054.02 5.07 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7353.75 35.39 | Exclude Masked 153.96 0.74 | Other 765.18 3.68 | --------------------------------- | Total 8272.89 39.81 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 220.13 1.06 | Grid Charges 195.64 0.94 | Scalar Sum 962.28 4.63 | Gradient Sum 288.86 1.39 | FFT 2068.34 9.95 | --------------------------------- | Total 3735.25 17.98 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.53 0.13 | Image Reassign 6.75 0.03 | FFT Reassign 0.06 0.00 | ------------------------------------ | Total 33.34 0.16 | Master Setup CPU time: 0.68 seconds | Master NonSetup CPU time: 21826.92 seconds | Master Total CPU time: 21827.60 seconds 6.06 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 21904 seconds | Master Total wall time: 21905 seconds 6.08 hours