------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/14/2008 at 19:38:01 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 123_1SVT_chainA_apo_prod238.out | INPCRD: 123_1SVT_chainA_apo_prod237.rst | PARM: 1SVT_chainA_sol.prmtop | RESTRT: 123_1SVT_chainA_apo_prod238.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 123_1SVT_chainA_apo_prod238.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 48.491 | New format PARM file being parsed. | Version = 1.000 Date = 04/14/08 Time = 16:53:02 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 128405 NTYPES = 16 NBONH = 124549 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 203966 NRES = 40714 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 17 17 17 | Direct force subcell size = 6.9870 6.9870 6.9870 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 118.778 Box Y = 118.778 Box Z = 118.778 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 120 NFFT2 = 120 NFFT3 = 120 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords =233800.000 ps Number of triangulated 3-point waters found: 40190 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 4136087 | Integers 3923562 | Nonbonded Pairs Initial Allocation: 786078 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 233801.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318133.9683 EKtot = 78026.3199 EPtot = -396160.2882 BOND = 1382.4514 ANGLE = 3728.0331 DIHED = 5338.2222 1-4 NB = 1796.5242 1-4 EEL = 24380.4245 VDWAALS = 52730.9337 EELEC = -485516.8772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 233802.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -318134.0115 EKtot = 78449.1246 EPtot = -396583.1361 BOND = 1390.7850 ANGLE = 3726.7863 DIHED = 5351.7899 1-4 NB = 1788.9740 1-4 EEL = 24384.9021 VDWAALS = 52294.0829 EELEC = -485520.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 233803.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318132.8445 EKtot = 78013.2768 EPtot = -396146.1213 BOND = 1402.1323 ANGLE = 3729.3890 DIHED = 5350.2214 1-4 NB = 1819.9086 1-4 EEL = 24420.0404 VDWAALS = 52687.1955 EELEC = -485555.0086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 233804.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318133.4319 EKtot = 77885.9081 EPtot = -396019.3401 BOND = 1418.3249 ANGLE = 3757.3536 DIHED = 5341.5183 1-4 NB = 1793.5795 1-4 EEL = 24376.5252 VDWAALS = 52488.0037 EELEC = -485194.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 233805.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318133.1499 EKtot = 78065.9376 EPtot = -396199.0876 BOND = 1370.5265 ANGLE = 3753.7143 DIHED = 5353.1839 1-4 NB = 1777.9543 1-4 EEL = 24321.8355 VDWAALS = 52477.5614 EELEC = -485253.8635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6214E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 233806.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318134.2578 EKtot = 78231.9406 EPtot = -396366.1984 BOND = 1369.4930 ANGLE = 3704.9720 DIHED = 5401.7427 1-4 NB = 1775.2999 1-4 EEL = 24385.8214 VDWAALS = 52216.7450 EELEC = -485220.2725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 233807.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318133.4142 EKtot = 77900.7342 EPtot = -396034.1483 BOND = 1378.6066 ANGLE = 3743.8486 DIHED = 5397.6249 1-4 NB = 1782.5727 1-4 EEL = 24307.1616 VDWAALS = 52491.0277 EELEC = -485134.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1742E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 233808.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318133.3159 EKtot = 78151.6364 EPtot = -396284.9524 BOND = 1396.8929 ANGLE = 3695.6607 DIHED = 5374.7021 1-4 NB = 1793.4098 1-4 EEL = 24330.3124 VDWAALS = 52615.0544 EELEC = -485490.9847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 233809.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318131.4300 EKtot = 77931.8563 EPtot = -396063.2863 BOND = 1381.5379 ANGLE = 3800.9133 DIHED = 5350.3378 1-4 NB = 1787.4649 1-4 EEL = 24308.8322 VDWAALS = 51828.0624 EELEC = -484520.4347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 233810.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -318132.8858 EKtot = 78408.0017 EPtot = -396540.8874 BOND = 1424.7883 ANGLE = 3647.5405 DIHED = 5368.5729 1-4 NB = 1795.6817 1-4 EEL = 24368.5907 VDWAALS = 52585.9450 EELEC = -485732.0064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 233811.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318134.2347 EKtot = 77910.7236 EPtot = -396044.9584 BOND = 1372.1941 ANGLE = 3749.0069 DIHED = 5356.6536 1-4 NB = 1804.8795 1-4 EEL = 24437.7606 VDWAALS = 52985.5035 EELEC = -485750.9566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8903E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 233812.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318132.5579 EKtot = 78149.5080 EPtot = -396282.0659 BOND = 1409.9571 ANGLE = 3687.5584 DIHED = 5345.5167 1-4 NB = 1765.0082 1-4 EEL = 24322.9988 VDWAALS = 52591.8473 EELEC = -485404.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 233813.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318130.7571 EKtot = 77935.3433 EPtot = -396066.1004 BOND = 1394.4682 ANGLE = 3730.1424 DIHED = 5328.7718 1-4 NB = 1796.0375 1-4 EEL = 24272.2588 VDWAALS = 52398.5509 EELEC = -484986.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 233814.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318131.1804 EKtot = 77933.3689 EPtot = -396064.5493 BOND = 1415.8702 ANGLE = 3733.5918 DIHED = 5374.1424 1-4 NB = 1817.6990 1-4 EEL = 24395.4129 VDWAALS = 52690.9760 EELEC = -485492.2415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 233815.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318133.8854 EKtot = 78244.7586 EPtot = -396378.6440 BOND = 1352.5900 ANGLE = 3657.3277 DIHED = 5350.8962 1-4 NB = 1796.3355 1-4 EEL = 24361.6342 VDWAALS = 52276.0687 EELEC = -485173.4962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 233816.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318132.1200 EKtot = 78367.9117 EPtot = -396500.0318 BOND = 1444.2195 ANGLE = 3651.7818 DIHED = 5355.6881 1-4 NB = 1799.5309 1-4 EEL = 24324.8130 VDWAALS = 52354.5762 EELEC = -485430.6412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 233817.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318133.1323 EKtot = 77934.5325 EPtot = -396067.6649 BOND = 1396.5716 ANGLE = 3682.7010 DIHED = 5389.0885 1-4 NB = 1775.4891 1-4 EEL = 24262.3754 VDWAALS = 51996.5893 EELEC = -484570.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8337E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 233818.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318132.5651 EKtot = 78010.2583 EPtot = -396142.8235 BOND = 1341.1758 ANGLE = 3695.6403 DIHED = 5320.6034 1-4 NB = 1792.9230 1-4 EEL = 24379.3468 VDWAALS = 52729.9073 EELEC = -485402.4200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 233819.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318133.2143 EKtot = 78111.4869 EPtot = -396244.7012 BOND = 1379.4907 ANGLE = 3753.1285 DIHED = 5391.9417 1-4 NB = 1789.5552 1-4 EEL = 24205.5011 VDWAALS = 52256.8606 EELEC = -485021.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6295E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 233820.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318134.8183 EKtot = 78234.9919 EPtot = -396369.8102 BOND = 1386.5875 ANGLE = 3741.0591 DIHED = 5354.5708 1-4 NB = 1772.9839 1-4 EEL = 24310.4440 VDWAALS = 52946.9188 EELEC = -485882.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2281E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 233821.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318133.7654 EKtot = 78234.4773 EPtot = -396368.2427 BOND = 1414.1256 ANGLE = 3730.9513 DIHED = 5391.1035 1-4 NB = 1780.7989 1-4 EEL = 24284.4807 VDWAALS = 52452.4473 EELEC = -485422.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 233822.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318132.3672 EKtot = 78344.9506 EPtot = -396477.3178 BOND = 1398.3312 ANGLE = 3705.5317 DIHED = 5433.3859 1-4 NB = 1782.3413 1-4 EEL = 24337.8737 VDWAALS = 53031.2467 EELEC = -486166.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 233823.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318133.6191 EKtot = 77982.1804 EPtot = -396115.7996 BOND = 1425.0359 ANGLE = 3643.5456 DIHED = 5326.0035 1-4 NB = 1779.1050 1-4 EEL = 24333.4404 VDWAALS = 52733.1182 EELEC = -485356.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 233824.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318132.2088 EKtot = 77947.9708 EPtot = -396080.1796 BOND = 1395.4162 ANGLE = 3714.0315 DIHED = 5341.5647 1-4 NB = 1784.3681 1-4 EEL = 24387.9774 VDWAALS = 52220.3050 EELEC = -484923.8425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 233825.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318134.1002 EKtot = 78078.6417 EPtot = -396212.7419 BOND = 1349.1771 ANGLE = 3686.9137 DIHED = 5358.6820 1-4 NB = 1791.8029 1-4 EEL = 24350.0198 VDWAALS = 52185.0749 EELEC = -484934.4124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7887E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 233826.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318133.5202 EKtot = 78009.1528 EPtot = -396142.6729 BOND = 1372.3143 ANGLE = 3678.1154 DIHED = 5355.7564 1-4 NB = 1805.3041 1-4 EEL = 24371.2211 VDWAALS = 51974.9139 EELEC = -484700.2981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 233827.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318134.1231 EKtot = 78173.6165 EPtot = -396307.7396 BOND = 1367.4702 ANGLE = 3758.1038 DIHED = 5352.4413 1-4 NB = 1772.4889 1-4 EEL = 24335.6555 VDWAALS = 52197.0390 EELEC = -485090.9384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 233828.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318134.9010 EKtot = 78214.7968 EPtot = -396349.6978 BOND = 1415.4785 ANGLE = 3749.3394 DIHED = 5341.0027 1-4 NB = 1783.9302 1-4 EEL = 24315.9534 VDWAALS = 52604.7628 EELEC = -485560.1648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 233829.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318133.5078 EKtot = 78235.3220 EPtot = -396368.8299 BOND = 1410.8912 ANGLE = 3730.5414 DIHED = 5340.1532 1-4 NB = 1784.7543 1-4 EEL = 24415.5609 VDWAALS = 53037.8285 EELEC = -486088.5594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 233830.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318135.4897 EKtot = 78136.5040 EPtot = -396271.9937 BOND = 1396.6102 ANGLE = 3714.6074 DIHED = 5352.7775 1-4 NB = 1815.1256 1-4 EEL = 24410.9959 VDWAALS = 52102.1236 EELEC = -485064.2339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7508E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 233831.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318133.2283 EKtot = 78150.8260 EPtot = -396284.0543 BOND = 1390.1611 ANGLE = 3747.6785 DIHED = 5356.4957 1-4 NB = 1789.6102 1-4 EEL = 24374.3972 VDWAALS = 52270.6778 EELEC = -485213.0749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 233832.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318132.9970 EKtot = 78271.2056 EPtot = -396404.2026 BOND = 1375.3250 ANGLE = 3642.0721 DIHED = 5372.6850 1-4 NB = 1751.3020 1-4 EEL = 24275.4358 VDWAALS = 52687.7888 EELEC = -485508.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 233833.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318132.6309 EKtot = 77910.7102 EPtot = -396043.3410 BOND = 1440.2767 ANGLE = 3734.8118 DIHED = 5324.3909 1-4 NB = 1779.7252 1-4 EEL = 24340.3039 VDWAALS = 52621.6365 EELEC = -485284.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 233834.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318132.8158 EKtot = 78394.7104 EPtot = -396527.5262 BOND = 1369.7487 ANGLE = 3690.6325 DIHED = 5350.1224 1-4 NB = 1771.7262 1-4 EEL = 24301.4107 VDWAALS = 52483.3061 EELEC = -485494.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 233835.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318133.0460 EKtot = 78296.0318 EPtot = -396429.0778 BOND = 1401.5319 ANGLE = 3646.7315 DIHED = 5322.1025 1-4 NB = 1796.8019 1-4 EEL = 24364.0069 VDWAALS = 52654.6630 EELEC = -485614.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 233836.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318132.6756 EKtot = 78155.2993 EPtot = -396287.9749 BOND = 1389.5201 ANGLE = 3703.4378 DIHED = 5387.1894 1-4 NB = 1799.2249 1-4 EEL = 24346.4397 VDWAALS = 52465.2896 EELEC = -485379.0764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 233837.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318131.5284 EKtot = 77928.6913 EPtot = -396060.2197 BOND = 1389.0874 ANGLE = 3671.5042 DIHED = 5368.3784 1-4 NB = 1788.9793 1-4 EEL = 24335.2830 VDWAALS = 52512.5762 EELEC = -485126.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 233838.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318131.3904 EKtot = 77961.0323 EPtot = -396092.4227 BOND = 1366.5933 ANGLE = 3711.7364 DIHED = 5343.2430 1-4 NB = 1757.6138 1-4 EEL = 24415.6233 VDWAALS = 52653.5419 EELEC = -485340.7744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 233839.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318131.3256 EKtot = 78171.5077 EPtot = -396302.8333 BOND = 1323.6451 ANGLE = 3669.7070 DIHED = 5396.2347 1-4 NB = 1797.4661 1-4 EEL = 24383.3284 VDWAALS = 52376.6096 EELEC = -485249.8243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 233840.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318131.1436 EKtot = 78178.1856 EPtot = -396309.3293 BOND = 1419.9208 ANGLE = 3630.0867 DIHED = 5402.7332 1-4 NB = 1791.1376 1-4 EEL = 24381.6522 VDWAALS = 52654.0718 EELEC = -485588.9315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 233841.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318130.4533 EKtot = 78051.9797 EPtot = -396182.4330 BOND = 1358.2844 ANGLE = 3613.1576 DIHED = 5357.4416 1-4 NB = 1763.7667 1-4 EEL = 24330.9183 VDWAALS = 52577.3475 EELEC = -485183.3492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 233842.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318132.0518 EKtot = 77826.6276 EPtot = -395958.6794 BOND = 1407.8864 ANGLE = 3700.1612 DIHED = 5351.0815 1-4 NB = 1761.2576 1-4 EEL = 24301.1354 VDWAALS = 52378.4675 EELEC = -484858.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4345E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 233843.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318131.5715 EKtot = 77988.3412 EPtot = -396119.9126 BOND = 1387.2877 ANGLE = 3656.1270 DIHED = 5362.2466 1-4 NB = 1798.4708 1-4 EEL = 24261.3532 VDWAALS = 52331.4404 EELEC = -484916.8384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1412E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 233844.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -318132.1651 EKtot = 78328.5095 EPtot = -396460.6746 BOND = 1424.5832 ANGLE = 3718.6017 DIHED = 5337.7834 1-4 NB = 1778.7521 1-4 EEL = 24324.3999 VDWAALS = 52711.3771 EELEC = -485756.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 233845.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318132.7760 EKtot = 77836.1237 EPtot = -395968.8997 BOND = 1421.7433 ANGLE = 3671.0091 DIHED = 5381.7537 1-4 NB = 1769.6531 1-4 EEL = 24342.1896 VDWAALS = 51840.1657 EELEC = -484395.4143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 233846.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318133.8167 EKtot = 78170.2608 EPtot = -396304.0775 BOND = 1398.3271 ANGLE = 3719.6057 DIHED = 5369.0116 1-4 NB = 1794.0239 1-4 EEL = 24385.7537 VDWAALS = 52752.0743 EELEC = -485722.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 233847.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318132.9342 EKtot = 78194.0996 EPtot = -396327.0337 BOND = 1378.8958 ANGLE = 3674.8764 DIHED = 5346.4559 1-4 NB = 1792.5211 1-4 EEL = 24317.1014 VDWAALS = 52878.0063 EELEC = -485714.8908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 233848.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318131.8215 EKtot = 78032.2060 EPtot = -396164.0275 BOND = 1340.9311 ANGLE = 3789.0546 DIHED = 5371.0711 1-4 NB = 1781.1802 1-4 EEL = 24339.3604 VDWAALS = 52737.0091 EELEC = -485522.6342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 233849.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318131.7855 EKtot = 78004.0541 EPtot = -396135.8396 BOND = 1447.0198 ANGLE = 3716.6372 DIHED = 5369.5961 1-4 NB = 1767.4128 1-4 EEL = 24396.5497 VDWAALS = 52495.5274 EELEC = -485328.5826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 233850.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318132.7808 EKtot = 78120.8749 EPtot = -396253.6557 BOND = 1402.7140 ANGLE = 3659.3932 DIHED = 5354.5823 1-4 NB = 1826.4412 1-4 EEL = 24362.0871 VDWAALS = 52381.4253 EELEC = -485240.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1340E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 233851.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -318131.2683 EKtot = 77965.7085 EPtot = -396096.9768 BOND = 1481.4628 ANGLE = 3651.8325 DIHED = 5321.1436 1-4 NB = 1799.8596 1-4 EEL = 24306.5892 VDWAALS = 52789.2183 EELEC = -485447.0828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 233852.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318132.6754 EKtot = 78150.7523 EPtot = -396283.4277 BOND = 1345.0276 ANGLE = 3716.4456 DIHED = 5405.7814 1-4 NB = 1800.8844 1-4 EEL = 24410.7276 VDWAALS = 52516.4031 EELEC = -485478.6975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 233853.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318132.1947 EKtot = 78008.1795 EPtot = -396140.3742 BOND = 1413.3358 ANGLE = 3728.0811 DIHED = 5376.5410 1-4 NB = 1820.6767 1-4 EEL = 24365.4097 VDWAALS = 52731.2781 EELEC = -485575.6967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6420E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 233854.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318132.4291 EKtot = 78160.7955 EPtot = -396293.2246 BOND = 1356.3263 ANGLE = 3733.2949 DIHED = 5341.1180 1-4 NB = 1794.1068 1-4 EEL = 24373.6170 VDWAALS = 52561.1815 EELEC = -485452.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 233855.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318130.7664 EKtot = 77999.5976 EPtot = -396130.3640 BOND = 1345.7308 ANGLE = 3810.6349 DIHED = 5396.2311 1-4 NB = 1785.1357 1-4 EEL = 24305.6873 VDWAALS = 52604.5785 EELEC = -485378.3623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 233856.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318132.1613 EKtot = 77828.7309 EPtot = -395960.8922 BOND = 1368.4563 ANGLE = 3767.2597 DIHED = 5339.5315 1-4 NB = 1822.2019 1-4 EEL = 24405.4652 VDWAALS = 52020.8041 EELEC = -484684.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9053E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 233857.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318131.8200 EKtot = 78110.0582 EPtot = -396241.8782 BOND = 1417.8099 ANGLE = 3767.2017 DIHED = 5328.4068 1-4 NB = 1790.2286 1-4 EEL = 24303.2268 VDWAALS = 52475.0098 EELEC = -485323.7619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 233858.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318132.3809 EKtot = 78035.7902 EPtot = -396168.1711 BOND = 1402.5731 ANGLE = 3726.2244 DIHED = 5339.0015 1-4 NB = 1788.9552 1-4 EEL = 24353.5149 VDWAALS = 52253.1294 EELEC = -485031.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 233859.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318132.8487 EKtot = 78170.6469 EPtot = -396303.4956 BOND = 1437.1021 ANGLE = 3699.6943 DIHED = 5343.0689 1-4 NB = 1804.6260 1-4 EEL = 24327.8035 VDWAALS = 52172.2869 EELEC = -485088.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 233860.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -318134.5177 EKtot = 78446.4224 EPtot = -396580.9401 BOND = 1405.0476 ANGLE = 3771.8551 DIHED = 5332.7024 1-4 NB = 1764.9361 1-4 EEL = 24280.1779 VDWAALS = 51861.7767 EELEC = -484997.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 233861.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318133.2748 EKtot = 78265.1043 EPtot = -396398.3790 BOND = 1346.5785 ANGLE = 3797.4662 DIHED = 5325.0244 1-4 NB = 1809.6405 1-4 EEL = 24390.2817 VDWAALS = 52629.6622 EELEC = -485697.0326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 233862.000 TEMP(K) = 299.60 PRESS = 0.0 Etot = -318133.2682 EKtot = 77595.1342 EPtot = -395728.4024 BOND = 1387.5307 ANGLE = 3794.6158 DIHED = 5374.5922 1-4 NB = 1792.6371 1-4 EEL = 24309.0191 VDWAALS = 52480.2787 EELEC = -484867.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6562E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 233863.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318131.6079 EKtot = 77921.5632 EPtot = -396053.1711 BOND = 1356.9967 ANGLE = 3759.9282 DIHED = 5371.9321 1-4 NB = 1790.9612 1-4 EEL = 24347.5392 VDWAALS = 52171.5134 EELEC = -484852.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 233864.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318132.9894 EKtot = 77853.2238 EPtot = -395986.2133 BOND = 1400.7636 ANGLE = 3667.1145 DIHED = 5349.1728 1-4 NB = 1796.1571 1-4 EEL = 24366.6484 VDWAALS = 52136.4110 EELEC = -484702.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 233865.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318134.0494 EKtot = 78189.5389 EPtot = -396323.5883 BOND = 1376.7164 ANGLE = 3678.8108 DIHED = 5335.5914 1-4 NB = 1790.1164 1-4 EEL = 24412.8654 VDWAALS = 51531.3838 EELEC = -484449.0725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6195E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 233866.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318132.3930 EKtot = 78040.8396 EPtot = -396173.2325 BOND = 1380.2486 ANGLE = 3706.4499 DIHED = 5352.1045 1-4 NB = 1775.2345 1-4 EEL = 24323.8890 VDWAALS = 52868.9705 EELEC = -485580.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 233867.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318132.7576 EKtot = 78080.8083 EPtot = -396213.5659 BOND = 1421.3066 ANGLE = 3744.5646 DIHED = 5337.8611 1-4 NB = 1790.7183 1-4 EEL = 24344.8264 VDWAALS = 52909.2012 EELEC = -485762.0441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 233868.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -318134.7570 EKtot = 78314.9253 EPtot = -396449.6822 BOND = 1355.4672 ANGLE = 3679.1415 DIHED = 5375.5318 1-4 NB = 1802.7911 1-4 EEL = 24377.5810 VDWAALS = 52522.3363 EELEC = -485562.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 233869.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318132.9058 EKtot = 78208.0219 EPtot = -396340.9277 BOND = 1428.7312 ANGLE = 3718.9027 DIHED = 5356.7440 1-4 NB = 1792.7294 1-4 EEL = 24351.0442 VDWAALS = 51831.8503 EELEC = -484820.9295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 233870.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318132.7171 EKtot = 77856.6190 EPtot = -395989.3360 BOND = 1428.0207 ANGLE = 3707.7421 DIHED = 5325.8639 1-4 NB = 1792.3414 1-4 EEL = 24381.0585 VDWAALS = 52561.2833 EELEC = -485185.6459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 233871.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318135.1316 EKtot = 78273.7122 EPtot = -396408.8438 BOND = 1427.5849 ANGLE = 3693.9735 DIHED = 5377.2116 1-4 NB = 1793.8211 1-4 EEL = 24342.0936 VDWAALS = 52596.2030 EELEC = -485639.7315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 233872.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318134.2544 EKtot = 77849.3652 EPtot = -395983.6196 BOND = 1373.8815 ANGLE = 3693.8633 DIHED = 5363.3271 1-4 NB = 1787.2140 1-4 EEL = 24374.9840 VDWAALS = 52282.6281 EELEC = -484859.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 233873.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318133.2600 EKtot = 77998.4774 EPtot = -396131.7374 BOND = 1384.4700 ANGLE = 3737.8541 DIHED = 5350.4898 1-4 NB = 1802.4217 1-4 EEL = 24338.0009 VDWAALS = 52106.5955 EELEC = -484851.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 233874.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318131.9120 EKtot = 77852.1136 EPtot = -395984.0256 BOND = 1447.4032 ANGLE = 3715.5391 DIHED = 5388.2193 1-4 NB = 1780.5528 1-4 EEL = 24354.7213 VDWAALS = 52598.0495 EELEC = -485268.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 233875.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318133.3253 EKtot = 78209.5722 EPtot = -396342.8975 BOND = 1359.9202 ANGLE = 3632.0609 DIHED = 5390.2955 1-4 NB = 1803.2082 1-4 EEL = 24408.6708 VDWAALS = 52163.7644 EELEC = -485100.8175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9595E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 233876.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318133.5118 EKtot = 78074.6606 EPtot = -396208.1724 BOND = 1366.2132 ANGLE = 3675.5634 DIHED = 5373.5053 1-4 NB = 1774.9321 1-4 EEL = 24378.5588 VDWAALS = 52209.5560 EELEC = -484986.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 233877.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318133.3351 EKtot = 78099.8113 EPtot = -396233.1464 BOND = 1371.7854 ANGLE = 3736.2366 DIHED = 5367.1512 1-4 NB = 1766.1479 1-4 EEL = 24306.9557 VDWAALS = 52419.8621 EELEC = -485201.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 233878.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318132.3434 EKtot = 78071.2380 EPtot = -396203.5814 BOND = 1404.9049 ANGLE = 3658.2105 DIHED = 5333.9155 1-4 NB = 1745.4015 1-4 EEL = 24360.7898 VDWAALS = 52773.9129 EELEC = -485480.7164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3005E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 233879.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318132.1825 EKtot = 78348.2327 EPtot = -396480.4152 BOND = 1404.0035 ANGLE = 3639.4530 DIHED = 5355.7790 1-4 NB = 1799.7885 1-4 EEL = 24344.9658 VDWAALS = 52892.1182 EELEC = -485916.5232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 233880.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318133.2706 EKtot = 78136.5118 EPtot = -396269.7823 BOND = 1334.5167 ANGLE = 3663.4115 DIHED = 5333.3798 1-4 NB = 1808.7178 1-4 EEL = 24389.3266 VDWAALS = 52404.4260 EELEC = -485203.5607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9316E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 233881.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318133.2557 EKtot = 78106.9555 EPtot = -396240.2112 BOND = 1385.9758 ANGLE = 3621.4665 DIHED = 5362.8248 1-4 NB = 1819.3624 1-4 EEL = 24397.9722 VDWAALS = 52612.7951 EELEC = -485440.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 233882.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318130.8768 EKtot = 78181.6890 EPtot = -396312.5657 BOND = 1424.7167 ANGLE = 3711.5017 DIHED = 5353.8993 1-4 NB = 1756.4658 1-4 EEL = 24318.9753 VDWAALS = 52894.9057 EELEC = -485773.0303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7367E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 233883.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318131.1549 EKtot = 78044.7254 EPtot = -396175.8803 BOND = 1366.1186 ANGLE = 3755.3511 DIHED = 5399.0194 1-4 NB = 1800.7902 1-4 EEL = 24376.7317 VDWAALS = 52332.0238 EELEC = -485205.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1459E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 233884.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318133.5148 EKtot = 78274.9365 EPtot = -396408.4512 BOND = 1382.6994 ANGLE = 3593.7374 DIHED = 5369.7677 1-4 NB = 1744.8738 1-4 EEL = 24369.3349 VDWAALS = 52585.5088 EELEC = -485454.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 233885.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318132.5312 EKtot = 78151.8746 EPtot = -396284.4058 BOND = 1396.4335 ANGLE = 3724.6835 DIHED = 5365.4075 1-4 NB = 1826.2784 1-4 EEL = 24358.5683 VDWAALS = 51846.5193 EELEC = -484802.2962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 233886.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318131.4230 EKtot = 77995.0307 EPtot = -396126.4537 BOND = 1354.3778 ANGLE = 3745.4149 DIHED = 5345.4067 1-4 NB = 1776.9356 1-4 EEL = 24357.8387 VDWAALS = 52493.0868 EELEC = -485199.5142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 233887.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318133.1350 EKtot = 78020.8021 EPtot = -396153.9370 BOND = 1431.2188 ANGLE = 3696.2066 DIHED = 5369.7030 1-4 NB = 1792.2202 1-4 EEL = 24425.5395 VDWAALS = 52434.8980 EELEC = -485303.7230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 233888.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318132.5485 EKtot = 78264.3635 EPtot = -396396.9121 BOND = 1378.0191 ANGLE = 3707.7991 DIHED = 5386.0056 1-4 NB = 1765.0594 1-4 EEL = 24370.7190 VDWAALS = 52444.0525 EELEC = -485448.5668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 233889.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318132.2000 EKtot = 78124.0134 EPtot = -396256.2134 BOND = 1396.3012 ANGLE = 3652.0921 DIHED = 5337.4371 1-4 NB = 1801.2719 1-4 EEL = 24375.0707 VDWAALS = 52613.5768 EELEC = -485431.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 233890.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318130.5602 EKtot = 78026.0071 EPtot = -396156.5673 BOND = 1379.0813 ANGLE = 3747.5004 DIHED = 5344.8504 1-4 NB = 1789.3054 1-4 EEL = 24387.4536 VDWAALS = 52651.6790 EELEC = -485456.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7406E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 233891.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318132.7054 EKtot = 78160.1185 EPtot = -396292.8240 BOND = 1403.8007 ANGLE = 3629.0343 DIHED = 5357.5299 1-4 NB = 1789.7105 1-4 EEL = 24319.6250 VDWAALS = 52110.9798 EELEC = -484903.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 233892.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318133.0308 EKtot = 78147.3515 EPtot = -396280.3823 BOND = 1409.2160 ANGLE = 3672.4944 DIHED = 5370.6431 1-4 NB = 1804.5928 1-4 EEL = 24412.1441 VDWAALS = 52554.2320 EELEC = -485503.7048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 233893.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318132.3903 EKtot = 78214.0906 EPtot = -396346.4809 BOND = 1387.8313 ANGLE = 3705.2863 DIHED = 5341.7334 1-4 NB = 1785.6926 1-4 EEL = 24432.9116 VDWAALS = 52912.2692 EELEC = -485912.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5357E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 233894.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318134.1382 EKtot = 77929.0551 EPtot = -396063.1933 BOND = 1338.6067 ANGLE = 3733.6457 DIHED = 5331.7622 1-4 NB = 1799.5480 1-4 EEL = 24376.2722 VDWAALS = 52230.2481 EELEC = -484873.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 233895.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318132.6129 EKtot = 78107.2712 EPtot = -396239.8841 BOND = 1408.2916 ANGLE = 3707.2524 DIHED = 5327.0064 1-4 NB = 1757.7024 1-4 EEL = 24361.9332 VDWAALS = 52445.5114 EELEC = -485247.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 233896.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318131.8868 EKtot = 78021.5377 EPtot = -396153.4246 BOND = 1386.7799 ANGLE = 3708.6214 DIHED = 5370.0572 1-4 NB = 1812.6799 1-4 EEL = 24354.7325 VDWAALS = 52747.8190 EELEC = -485534.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 233897.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318132.5772 EKtot = 78288.1054 EPtot = -396420.6826 BOND = 1421.4718 ANGLE = 3669.8486 DIHED = 5356.9383 1-4 NB = 1774.0059 1-4 EEL = 24262.7614 VDWAALS = 52522.9543 EELEC = -485428.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 233898.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318134.5227 EKtot = 78103.4877 EPtot = -396238.0105 BOND = 1386.0544 ANGLE = 3729.2547 DIHED = 5390.1912 1-4 NB = 1799.9472 1-4 EEL = 24375.2906 VDWAALS = 52300.5334 EELEC = -485219.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5642E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 233899.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318134.7046 EKtot = 78132.7058 EPtot = -396267.4105 BOND = 1380.9498 ANGLE = 3701.2498 DIHED = 5373.6056 1-4 NB = 1756.4713 1-4 EEL = 24359.9905 VDWAALS = 52601.8399 EELEC = -485441.5174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 233900.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -318131.6946 EKtot = 77769.3933 EPtot = -395901.0879 BOND = 1400.1728 ANGLE = 3708.0389 DIHED = 5356.8110 1-4 NB = 1805.1793 1-4 EEL = 24370.5876 VDWAALS = 52777.5640 EELEC = -485319.4415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 233901.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318133.9113 EKtot = 78416.5648 EPtot = -396550.4761 BOND = 1400.4429 ANGLE = 3769.6082 DIHED = 5341.0576 1-4 NB = 1767.0713 1-4 EEL = 24284.4323 VDWAALS = 53176.2991 EELEC = -486289.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 233902.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318132.3852 EKtot = 78156.5929 EPtot = -396288.9782 BOND = 1452.3601 ANGLE = 3667.1442 DIHED = 5362.6575 1-4 NB = 1748.2150 1-4 EEL = 24375.2778 VDWAALS = 52582.2725 EELEC = -485476.9053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 233903.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318132.9039 EKtot = 78222.0236 EPtot = -396354.9275 BOND = 1429.4105 ANGLE = 3698.1484 DIHED = 5345.9300 1-4 NB = 1788.7810 1-4 EEL = 24330.7054 VDWAALS = 52188.3871 EELEC = -485136.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 233904.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318134.0780 EKtot = 78358.7217 EPtot = -396492.7997 BOND = 1366.0581 ANGLE = 3742.1995 DIHED = 5392.5798 1-4 NB = 1760.5442 1-4 EEL = 24378.1396 VDWAALS = 53108.1568 EELEC = -486240.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5702E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 233905.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318132.1326 EKtot = 77932.1902 EPtot = -396064.3228 BOND = 1387.5214 ANGLE = 3772.0908 DIHED = 5349.4477 1-4 NB = 1742.5661 1-4 EEL = 24317.7135 VDWAALS = 52576.6097 EELEC = -485210.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 233906.000 TEMP(K) = 300.20 PRESS = 0.0 Etot = -318133.2399 EKtot = 77750.2901 EPtot = -395883.5300 BOND = 1419.4524 ANGLE = 3672.8153 DIHED = 5346.1032 1-4 NB = 1777.7377 1-4 EEL = 24336.8325 VDWAALS = 52509.5401 EELEC = -484946.0113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 233907.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318134.5397 EKtot = 78256.5336 EPtot = -396391.0733 BOND = 1340.1358 ANGLE = 3734.4606 DIHED = 5347.1030 1-4 NB = 1776.6480 1-4 EEL = 24340.1617 VDWAALS = 52563.3739 EELEC = -485492.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 233908.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318131.6683 EKtot = 77874.8107 EPtot = -396006.4790 BOND = 1377.8472 ANGLE = 3695.1818 DIHED = 5365.1653 1-4 NB = 1810.2625 1-4 EEL = 24343.6048 VDWAALS = 52594.2143 EELEC = -485192.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7650E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 233909.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318132.8040 EKtot = 78091.3673 EPtot = -396224.1714 BOND = 1361.1844 ANGLE = 3691.5627 DIHED = 5364.2072 1-4 NB = 1804.7042 1-4 EEL = 24390.4584 VDWAALS = 52334.6135 EELEC = -485170.9019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 233910.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318133.9806 EKtot = 78232.0562 EPtot = -396366.0368 BOND = 1357.7363 ANGLE = 3714.3068 DIHED = 5364.6767 1-4 NB = 1763.7192 1-4 EEL = 24346.7723 VDWAALS = 52486.3338 EELEC = -485399.5819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 233911.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318133.8347 EKtot = 77922.7415 EPtot = -396056.5762 BOND = 1345.7254 ANGLE = 3789.6497 DIHED = 5330.8902 1-4 NB = 1770.1806 1-4 EEL = 24326.1704 VDWAALS = 51934.1321 EELEC = -484553.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4093E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 233912.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318133.3773 EKtot = 78349.3681 EPtot = -396482.7454 BOND = 1355.3477 ANGLE = 3668.2201 DIHED = 5354.7625 1-4 NB = 1779.9630 1-4 EEL = 24296.0714 VDWAALS = 52435.5978 EELEC = -485372.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 233913.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318131.9970 EKtot = 77989.7604 EPtot = -396121.7574 BOND = 1383.5572 ANGLE = 3798.4825 DIHED = 5329.4442 1-4 NB = 1759.7428 1-4 EEL = 24290.6695 VDWAALS = 52523.8867 EELEC = -485207.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 233914.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318133.8175 EKtot = 78344.0146 EPtot = -396477.8321 BOND = 1348.1172 ANGLE = 3727.0871 DIHED = 5333.4803 1-4 NB = 1776.4959 1-4 EEL = 24279.6536 VDWAALS = 52153.0167 EELEC = -485095.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 233915.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318133.3259 EKtot = 78262.6687 EPtot = -396395.9946 BOND = 1404.3404 ANGLE = 3635.0032 DIHED = 5345.0283 1-4 NB = 1787.8959 1-4 EEL = 24364.8925 VDWAALS = 52484.1795 EELEC = -485417.3344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 233916.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318132.7585 EKtot = 78170.2666 EPtot = -396303.0251 BOND = 1428.1133 ANGLE = 3739.7545 DIHED = 5366.8706 1-4 NB = 1774.3183 1-4 EEL = 24295.0409 VDWAALS = 52740.0652 EELEC = -485647.1879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2037E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 233917.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318134.1289 EKtot = 78053.3749 EPtot = -396187.5037 BOND = 1347.3591 ANGLE = 3728.8444 DIHED = 5334.7636 1-4 NB = 1778.3706 1-4 EEL = 24323.8750 VDWAALS = 52660.4232 EELEC = -485361.1396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 233918.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318132.8823 EKtot = 78049.5973 EPtot = -396182.4796 BOND = 1376.8134 ANGLE = 3667.7098 DIHED = 5340.5483 1-4 NB = 1762.4274 1-4 EEL = 24334.2708 VDWAALS = 52558.7545 EELEC = -485223.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8995E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 233919.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318134.5197 EKtot = 78087.4658 EPtot = -396221.9855 BOND = 1361.9613 ANGLE = 3639.4666 DIHED = 5368.0755 1-4 NB = 1792.7044 1-4 EEL = 24362.9351 VDWAALS = 52899.2202 EELEC = -485646.3486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 233920.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318133.9912 EKtot = 78098.8194 EPtot = -396232.8106 BOND = 1303.5225 ANGLE = 3684.2175 DIHED = 5369.6073 1-4 NB = 1799.5573 1-4 EEL = 24326.5090 VDWAALS = 52167.2855 EELEC = -484883.5096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 233921.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318132.4484 EKtot = 77983.0566 EPtot = -396115.5050 BOND = 1387.1846 ANGLE = 3649.4576 DIHED = 5366.9371 1-4 NB = 1781.1731 1-4 EEL = 24312.8357 VDWAALS = 52428.5654 EELEC = -485041.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 233922.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318132.4343 EKtot = 78153.1732 EPtot = -396285.6075 BOND = 1361.8024 ANGLE = 3761.9005 DIHED = 5327.6486 1-4 NB = 1771.7054 1-4 EEL = 24367.2833 VDWAALS = 52293.4982 EELEC = -485169.4459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 233923.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318132.4911 EKtot = 78126.9068 EPtot = -396259.3979 BOND = 1404.0547 ANGLE = 3636.4899 DIHED = 5358.2991 1-4 NB = 1777.2847 1-4 EEL = 24308.1761 VDWAALS = 52159.3451 EELEC = -484903.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 233924.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318133.1267 EKtot = 78094.6177 EPtot = -396227.7445 BOND = 1395.7324 ANGLE = 3708.5209 DIHED = 5352.1265 1-4 NB = 1798.3438 1-4 EEL = 24355.9036 VDWAALS = 52746.7647 EELEC = -485585.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 233925.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318132.4654 EKtot = 77867.3426 EPtot = -395999.8080 BOND = 1410.4841 ANGLE = 3655.2459 DIHED = 5363.9393 1-4 NB = 1761.4926 1-4 EEL = 24362.1796 VDWAALS = 52722.3449 EELEC = -485275.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 233926.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318133.8915 EKtot = 78339.7333 EPtot = -396473.6249 BOND = 1340.3089 ANGLE = 3667.6757 DIHED = 5365.3166 1-4 NB = 1769.0998 1-4 EEL = 24309.7631 VDWAALS = 52412.2845 EELEC = -485338.0734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 233927.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318133.2154 EKtot = 78051.4888 EPtot = -396184.7042 BOND = 1387.5671 ANGLE = 3614.9413 DIHED = 5363.5390 1-4 NB = 1819.2595 1-4 EEL = 24390.3844 VDWAALS = 52160.9879 EELEC = -484921.3833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 233928.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318132.1285 EKtot = 78043.3144 EPtot = -396175.4428 BOND = 1411.5261 ANGLE = 3763.4772 DIHED = 5390.7997 1-4 NB = 1776.3804 1-4 EEL = 24310.9108 VDWAALS = 52612.8613 EELEC = -485441.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 233929.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318132.3755 EKtot = 78120.5679 EPtot = -396252.9435 BOND = 1366.1862 ANGLE = 3674.0099 DIHED = 5375.0035 1-4 NB = 1793.8419 1-4 EEL = 24331.8365 VDWAALS = 52027.5730 EELEC = -484821.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 233930.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318133.1722 EKtot = 77987.6522 EPtot = -396120.8244 BOND = 1370.0285 ANGLE = 3665.3877 DIHED = 5382.7246 1-4 NB = 1791.6311 1-4 EEL = 24281.4792 VDWAALS = 52295.5519 EELEC = -484907.6275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1448E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 233931.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318132.4959 EKtot = 78000.4711 EPtot = -396132.9670 BOND = 1406.7065 ANGLE = 3697.2364 DIHED = 5313.8797 1-4 NB = 1762.8320 1-4 EEL = 24322.4431 VDWAALS = 52476.7912 EELEC = -485112.8558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2234E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 233932.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318133.0352 EKtot = 78063.1846 EPtot = -396196.2198 BOND = 1388.3982 ANGLE = 3704.0586 DIHED = 5383.3286 1-4 NB = 1772.2520 1-4 EEL = 24327.5793 VDWAALS = 52481.9875 EELEC = -485253.8240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2928E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 233933.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318133.9693 EKtot = 78259.6572 EPtot = -396393.6265 BOND = 1373.1418 ANGLE = 3630.3708 DIHED = 5353.3463 1-4 NB = 1794.6086 1-4 EEL = 24394.2360 VDWAALS = 52628.0197 EELEC = -485567.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 233934.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318131.7578 EKtot = 78092.5798 EPtot = -396224.3376 BOND = 1342.7635 ANGLE = 3663.6683 DIHED = 5332.0024 1-4 NB = 1794.5812 1-4 EEL = 24379.2764 VDWAALS = 52359.2368 EELEC = -485095.8661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1331E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 233935.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318132.1878 EKtot = 77747.7714 EPtot = -395879.9592 BOND = 1362.6821 ANGLE = 3697.4724 DIHED = 5362.5758 1-4 NB = 1811.3259 1-4 EEL = 24385.0270 VDWAALS = 52381.4318 EELEC = -484880.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 233936.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318131.5298 EKtot = 78158.3697 EPtot = -396289.8995 BOND = 1344.6334 ANGLE = 3697.3505 DIHED = 5369.6451 1-4 NB = 1797.5455 1-4 EEL = 24332.4980 VDWAALS = 52455.1554 EELEC = -485286.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 233937.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318132.6073 EKtot = 78029.3417 EPtot = -396161.9490 BOND = 1435.7615 ANGLE = 3586.1761 DIHED = 5324.2498 1-4 NB = 1791.1544 1-4 EEL = 24351.0814 VDWAALS = 52832.7982 EELEC = -485483.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 233938.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318132.7946 EKtot = 78183.1884 EPtot = -396315.9831 BOND = 1424.4635 ANGLE = 3607.2371 DIHED = 5377.8662 1-4 NB = 1767.1849 1-4 EEL = 24375.5978 VDWAALS = 52583.8238 EELEC = -485452.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4144E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 233939.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318133.5104 EKtot = 78189.7705 EPtot = -396323.2809 BOND = 1404.4112 ANGLE = 3699.1623 DIHED = 5341.5767 1-4 NB = 1759.8889 1-4 EEL = 24327.2518 VDWAALS = 51957.8455 EELEC = -484813.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6307E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 233940.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318131.3804 EKtot = 77885.9076 EPtot = -396017.2880 BOND = 1417.6008 ANGLE = 3712.5029 DIHED = 5371.9366 1-4 NB = 1786.4244 1-4 EEL = 24336.8752 VDWAALS = 52454.1857 EELEC = -485096.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 233941.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318133.5386 EKtot = 78284.1840 EPtot = -396417.7226 BOND = 1361.4902 ANGLE = 3668.6558 DIHED = 5370.9103 1-4 NB = 1778.9961 1-4 EEL = 24313.1710 VDWAALS = 53204.7859 EELEC = -486115.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 233942.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318132.4593 EKtot = 78073.1730 EPtot = -396205.6323 BOND = 1322.8424 ANGLE = 3675.7250 DIHED = 5379.7579 1-4 NB = 1809.5472 1-4 EEL = 24353.8398 VDWAALS = 52525.2399 EELEC = -485272.5846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 233943.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318132.0014 EKtot = 78164.5259 EPtot = -396296.5272 BOND = 1393.9843 ANGLE = 3646.1301 DIHED = 5413.1240 1-4 NB = 1790.7492 1-4 EEL = 24337.2973 VDWAALS = 52650.4503 EELEC = -485528.2624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8012E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 233944.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318133.2651 EKtot = 78291.0012 EPtot = -396424.2663 BOND = 1428.2439 ANGLE = 3714.0993 DIHED = 5367.8099 1-4 NB = 1756.3975 1-4 EEL = 24372.0420 VDWAALS = 52289.3129 EELEC = -485352.1718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 233945.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318133.9455 EKtot = 78228.3186 EPtot = -396362.2641 BOND = 1412.4833 ANGLE = 3679.3795 DIHED = 5378.6367 1-4 NB = 1812.7993 1-4 EEL = 24353.1908 VDWAALS = 52328.4501 EELEC = -485327.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 233946.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318133.4770 EKtot = 78137.4982 EPtot = -396270.9752 BOND = 1402.5680 ANGLE = 3707.2677 DIHED = 5347.4304 1-4 NB = 1819.9050 1-4 EEL = 24271.9232 VDWAALS = 52157.5805 EELEC = -484977.6500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6710E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 233947.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318133.5223 EKtot = 77957.0432 EPtot = -396090.5655 BOND = 1339.9365 ANGLE = 3713.7121 DIHED = 5376.5603 1-4 NB = 1784.3659 1-4 EEL = 24441.5644 VDWAALS = 52204.6891 EELEC = -484951.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1383E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 233948.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318132.9622 EKtot = 78219.6483 EPtot = -396352.6105 BOND = 1421.9432 ANGLE = 3714.6999 DIHED = 5361.4665 1-4 NB = 1828.7757 1-4 EEL = 24306.1088 VDWAALS = 52806.1032 EELEC = -485791.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 233949.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -318132.0937 EKtot = 78041.8691 EPtot = -396173.9628 BOND = 1455.0008 ANGLE = 3698.0238 DIHED = 5336.5995 1-4 NB = 1798.3362 1-4 EEL = 24235.1479 VDWAALS = 52427.2667 EELEC = -485124.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 233950.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318132.3636 EKtot = 78114.3208 EPtot = -396246.6844 BOND = 1349.3972 ANGLE = 3699.6069 DIHED = 5380.9244 1-4 NB = 1811.4122 1-4 EEL = 24335.6899 VDWAALS = 52949.5902 EELEC = -485773.3051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 233951.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318133.1395 EKtot = 78192.2924 EPtot = -396325.4319 BOND = 1436.8818 ANGLE = 3665.9570 DIHED = 5387.2075 1-4 NB = 1774.7827 1-4 EEL = 24336.1868 VDWAALS = 52586.8682 EELEC = -485513.3159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 233952.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318132.4302 EKtot = 77954.4224 EPtot = -396086.8526 BOND = 1489.5265 ANGLE = 3723.3236 DIHED = 5362.7480 1-4 NB = 1761.0547 1-4 EEL = 24297.2701 VDWAALS = 52975.5258 EELEC = -485696.3012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 233953.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318134.2077 EKtot = 77997.2497 EPtot = -396131.4574 BOND = 1375.6937 ANGLE = 3755.3859 DIHED = 5373.7731 1-4 NB = 1795.8006 1-4 EEL = 24293.0800 VDWAALS = 52665.7913 EELEC = -485390.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 233954.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318133.7228 EKtot = 78340.1716 EPtot = -396473.8945 BOND = 1380.0152 ANGLE = 3755.0659 DIHED = 5403.4743 1-4 NB = 1773.6140 1-4 EEL = 24285.3933 VDWAALS = 53032.3446 EELEC = -486103.8017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 233955.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318131.7387 EKtot = 78039.3799 EPtot = -396171.1187 BOND = 1421.4773 ANGLE = 3723.7970 DIHED = 5345.6516 1-4 NB = 1764.8294 1-4 EEL = 24332.6244 VDWAALS = 52466.8466 EELEC = -485226.3448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 233956.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318131.0348 EKtot = 78103.6539 EPtot = -396234.6887 BOND = 1414.9839 ANGLE = 3675.3855 DIHED = 5390.1719 1-4 NB = 1766.6878 1-4 EEL = 24391.3130 VDWAALS = 52399.9664 EELEC = -485273.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 233957.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318131.8657 EKtot = 78010.8909 EPtot = -396142.7567 BOND = 1375.5760 ANGLE = 3802.5000 DIHED = 5352.7111 1-4 NB = 1818.5898 1-4 EEL = 24294.2360 VDWAALS = 52340.1347 EELEC = -485126.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5298E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 233958.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318132.5948 EKtot = 78136.9709 EPtot = -396269.5658 BOND = 1351.0741 ANGLE = 3782.7723 DIHED = 5396.4492 1-4 NB = 1790.0738 1-4 EEL = 24303.9971 VDWAALS = 52787.4270 EELEC = -485681.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 233959.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318132.5268 EKtot = 77855.4705 EPtot = -395987.9973 BOND = 1378.5694 ANGLE = 3711.4508 DIHED = 5394.0561 1-4 NB = 1818.4979 1-4 EEL = 24350.9515 VDWAALS = 52627.6989 EELEC = -485269.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 233960.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318133.6488 EKtot = 77994.3487 EPtot = -396127.9975 BOND = 1366.8319 ANGLE = 3688.6754 DIHED = 5400.4511 1-4 NB = 1781.4575 1-4 EEL = 24364.0873 VDWAALS = 52354.4492 EELEC = -485083.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 233961.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318132.6444 EKtot = 78261.4533 EPtot = -396394.0977 BOND = 1396.9146 ANGLE = 3724.8339 DIHED = 5392.9031 1-4 NB = 1803.1629 1-4 EEL = 24336.4391 VDWAALS = 52722.8615 EELEC = -485771.2128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 233962.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318133.3963 EKtot = 78290.2931 EPtot = -396423.6895 BOND = 1385.9933 ANGLE = 3748.3293 DIHED = 5320.0263 1-4 NB = 1784.8806 1-4 EEL = 24284.9263 VDWAALS = 53392.7364 EELEC = -486340.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9544E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 233963.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318132.4414 EKtot = 77835.1350 EPtot = -395967.5764 BOND = 1419.2752 ANGLE = 3734.0749 DIHED = 5384.4792 1-4 NB = 1799.1886 1-4 EEL = 24259.5735 VDWAALS = 52386.5324 EELEC = -484950.7002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 233964.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318132.8746 EKtot = 78227.3604 EPtot = -396360.2350 BOND = 1427.1088 ANGLE = 3727.6691 DIHED = 5354.9894 1-4 NB = 1780.7081 1-4 EEL = 24314.6715 VDWAALS = 52576.5752 EELEC = -485541.9571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 233965.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318133.0989 EKtot = 78081.4288 EPtot = -396214.5277 BOND = 1393.4750 ANGLE = 3712.8507 DIHED = 5382.2127 1-4 NB = 1766.1340 1-4 EEL = 24271.2733 VDWAALS = 52973.6391 EELEC = -485714.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 233966.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318133.6725 EKtot = 78066.4461 EPtot = -396200.1186 BOND = 1449.8860 ANGLE = 3705.5078 DIHED = 5378.4075 1-4 NB = 1777.6367 1-4 EEL = 24278.6622 VDWAALS = 52507.3290 EELEC = -485297.5478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 233967.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318134.2436 EKtot = 78271.4866 EPtot = -396405.7302 BOND = 1388.7904 ANGLE = 3665.7728 DIHED = 5422.8085 1-4 NB = 1777.6978 1-4 EEL = 24292.5371 VDWAALS = 51875.6371 EELEC = -484828.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9577E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 233968.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318131.3826 EKtot = 77839.8818 EPtot = -395971.2644 BOND = 1415.3136 ANGLE = 3789.2174 DIHED = 5356.1453 1-4 NB = 1752.9544 1-4 EEL = 24375.9350 VDWAALS = 52466.5953 EELEC = -485127.4253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8767E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 233969.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318133.1635 EKtot = 77789.4660 EPtot = -395922.6295 BOND = 1420.5271 ANGLE = 3737.7412 DIHED = 5364.1469 1-4 NB = 1797.0441 1-4 EEL = 24316.4471 VDWAALS = 52510.1645 EELEC = -485068.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 233970.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318133.8039 EKtot = 78108.8969 EPtot = -396242.7008 BOND = 1390.7121 ANGLE = 3747.4095 DIHED = 5351.7101 1-4 NB = 1763.8681 1-4 EEL = 24239.3988 VDWAALS = 52745.6520 EELEC = -485481.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 233971.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318133.0380 EKtot = 77996.3064 EPtot = -396129.3445 BOND = 1369.8410 ANGLE = 3806.0858 DIHED = 5378.2114 1-4 NB = 1762.2510 1-4 EEL = 24282.1686 VDWAALS = 52531.8805 EELEC = -485259.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4274E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 233972.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318132.9914 EKtot = 78073.0375 EPtot = -396206.0289 BOND = 1432.9555 ANGLE = 3700.3266 DIHED = 5424.9456 1-4 NB = 1767.9625 1-4 EEL = 24269.5428 VDWAALS = 53358.4816 EELEC = -486160.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 233973.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318133.8426 EKtot = 78034.4182 EPtot = -396168.2608 BOND = 1389.4207 ANGLE = 3684.8512 DIHED = 5378.2053 1-4 NB = 1802.7470 1-4 EEL = 24332.9009 VDWAALS = 51855.6753 EELEC = -484612.0612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 233974.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318132.6858 EKtot = 78030.8807 EPtot = -396163.5665 BOND = 1439.7164 ANGLE = 3704.5248 DIHED = 5400.7308 1-4 NB = 1759.7469 1-4 EEL = 24276.5065 VDWAALS = 52290.3641 EELEC = -485035.1561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3659E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 233975.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318132.4818 EKtot = 78262.1318 EPtot = -396394.6135 BOND = 1365.3483 ANGLE = 3743.8790 DIHED = 5339.5056 1-4 NB = 1760.0232 1-4 EEL = 24288.2525 VDWAALS = 53126.2259 EELEC = -486017.8480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 233976.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318134.2781 EKtot = 78050.4557 EPtot = -396184.7338 BOND = 1368.2573 ANGLE = 3725.4351 DIHED = 5356.5343 1-4 NB = 1796.5820 1-4 EEL = 24402.3891 VDWAALS = 52214.4270 EELEC = -485048.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 233977.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318133.3300 EKtot = 77949.2580 EPtot = -396082.5880 BOND = 1410.6879 ANGLE = 3622.7030 DIHED = 5355.9491 1-4 NB = 1791.7490 1-4 EEL = 24356.8856 VDWAALS = 52665.3378 EELEC = -485285.9004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7237E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 233978.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318133.2119 EKtot = 77884.3528 EPtot = -396017.5646 BOND = 1473.5406 ANGLE = 3696.5760 DIHED = 5373.2592 1-4 NB = 1751.2286 1-4 EEL = 24256.4141 VDWAALS = 52672.7936 EELEC = -485241.3767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 233979.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318130.6803 EKtot = 77911.4308 EPtot = -396042.1111 BOND = 1436.3933 ANGLE = 3670.2333 DIHED = 5360.2852 1-4 NB = 1786.0290 1-4 EEL = 24324.0639 VDWAALS = 52539.4605 EELEC = -485158.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 233980.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318132.6017 EKtot = 77977.5421 EPtot = -396110.1438 BOND = 1363.1870 ANGLE = 3724.2023 DIHED = 5386.8359 1-4 NB = 1812.9882 1-4 EEL = 24347.8771 VDWAALS = 52822.3770 EELEC = -485567.6112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 233981.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318133.1205 EKtot = 78171.6959 EPtot = -396304.8164 BOND = 1380.0627 ANGLE = 3644.9846 DIHED = 5340.4886 1-4 NB = 1792.3849 1-4 EEL = 24362.8783 VDWAALS = 52201.4723 EELEC = -485027.0879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 233982.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318132.7871 EKtot = 78281.6165 EPtot = -396414.4036 BOND = 1368.7207 ANGLE = 3685.0459 DIHED = 5356.5655 1-4 NB = 1770.0168 1-4 EEL = 24345.3368 VDWAALS = 52647.7378 EELEC = -485587.8272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1218E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 233983.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318132.0916 EKtot = 78167.9720 EPtot = -396300.0636 BOND = 1348.8758 ANGLE = 3718.6566 DIHED = 5371.0628 1-4 NB = 1776.4572 1-4 EEL = 24330.9529 VDWAALS = 52250.7174 EELEC = -485096.7864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 233984.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318134.0423 EKtot = 78055.5739 EPtot = -396189.6161 BOND = 1413.0696 ANGLE = 3682.9831 DIHED = 5388.6763 1-4 NB = 1778.7439 1-4 EEL = 24359.8197 VDWAALS = 52670.0813 EELEC = -485482.9900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 233985.000 TEMP(K) = 299.76 PRESS = 0.0 Etot = -318132.9868 EKtot = 77635.9730 EPtot = -395768.9598 BOND = 1363.8540 ANGLE = 3717.9415 DIHED = 5359.9641 1-4 NB = 1785.2535 1-4 EEL = 24327.8130 VDWAALS = 51993.1463 EELEC = -484316.9324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1888E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 233986.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318132.8905 EKtot = 77990.4593 EPtot = -396123.3498 BOND = 1410.1835 ANGLE = 3726.0874 DIHED = 5361.5842 1-4 NB = 1795.4799 1-4 EEL = 24242.6789 VDWAALS = 52671.2563 EELEC = -485330.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 233987.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318132.2353 EKtot = 78182.3146 EPtot = -396314.5499 BOND = 1348.5884 ANGLE = 3749.7983 DIHED = 5372.9524 1-4 NB = 1800.1899 1-4 EEL = 24304.5264 VDWAALS = 52279.7401 EELEC = -485170.3454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4344E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 233988.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318134.4621 EKtot = 78359.4271 EPtot = -396493.8891 BOND = 1334.3512 ANGLE = 3780.7222 DIHED = 5398.1240 1-4 NB = 1812.0773 1-4 EEL = 24311.7919 VDWAALS = 52608.4144 EELEC = -485739.3702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5857E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 233989.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318134.0539 EKtot = 78013.4034 EPtot = -396147.4573 BOND = 1369.5749 ANGLE = 3708.9799 DIHED = 5390.6804 1-4 NB = 1774.1018 1-4 EEL = 24338.7285 VDWAALS = 52726.7162 EELEC = -485456.2391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 233990.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318131.8666 EKtot = 78136.1771 EPtot = -396268.0437 BOND = 1396.9953 ANGLE = 3691.3787 DIHED = 5370.9627 1-4 NB = 1785.8696 1-4 EEL = 24346.7715 VDWAALS = 52123.9145 EELEC = -484983.9360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3858E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 233991.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318132.4541 EKtot = 77991.4743 EPtot = -396123.9284 BOND = 1398.4290 ANGLE = 3698.2722 DIHED = 5306.1947 1-4 NB = 1791.6684 1-4 EEL = 24234.3416 VDWAALS = 52470.5193 EELEC = -485023.3535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 233992.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318132.0842 EKtot = 77985.3659 EPtot = -396117.4501 BOND = 1381.7266 ANGLE = 3743.7848 DIHED = 5357.6980 1-4 NB = 1811.8397 1-4 EEL = 24274.8645 VDWAALS = 52659.3237 EELEC = -485346.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 233993.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318133.8289 EKtot = 78060.0570 EPtot = -396193.8859 BOND = 1364.3701 ANGLE = 3695.7708 DIHED = 5354.3586 1-4 NB = 1813.9497 1-4 EEL = 24347.0299 VDWAALS = 52158.6850 EELEC = -484928.0501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 233994.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -318134.5050 EKtot = 78497.8510 EPtot = -396632.3560 BOND = 1438.1408 ANGLE = 3704.9813 DIHED = 5372.9917 1-4 NB = 1765.3094 1-4 EEL = 24291.5999 VDWAALS = 52678.8618 EELEC = -485884.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 233995.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318132.9851 EKtot = 78030.0545 EPtot = -396163.0397 BOND = 1393.1516 ANGLE = 3767.3067 DIHED = 5386.2957 1-4 NB = 1746.8078 1-4 EEL = 24304.9567 VDWAALS = 52499.3894 EELEC = -485260.9474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 233996.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318132.7373 EKtot = 78077.7457 EPtot = -396210.4830 BOND = 1330.6937 ANGLE = 3730.1576 DIHED = 5390.4907 1-4 NB = 1825.2612 1-4 EEL = 24383.5039 VDWAALS = 52464.6511 EELEC = -485335.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2780E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 233997.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318133.2813 EKtot = 78372.7333 EPtot = -396506.0146 BOND = 1364.7106 ANGLE = 3712.2540 DIHED = 5357.9290 1-4 NB = 1806.7708 1-4 EEL = 24343.0180 VDWAALS = 52692.0123 EELEC = -485782.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 233998.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318131.5453 EKtot = 77979.0412 EPtot = -396110.5865 BOND = 1453.2703 ANGLE = 3677.2449 DIHED = 5378.6131 1-4 NB = 1769.2081 1-4 EEL = 24275.6091 VDWAALS = 52072.1509 EELEC = -484736.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 233999.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318133.0415 EKtot = 78108.6008 EPtot = -396241.6423 BOND = 1464.7785 ANGLE = 3655.5890 DIHED = 5385.0876 1-4 NB = 1785.8033 1-4 EEL = 24337.6941 VDWAALS = 52375.1264 EELEC = -485245.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9850E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 234000.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -318134.6638 EKtot = 78514.6327 EPtot = -396649.2965 BOND = 1378.0115 ANGLE = 3765.0659 DIHED = 5344.4706 1-4 NB = 1784.3083 1-4 EEL = 24398.6995 VDWAALS = 52522.4347 EELEC = -485842.2869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 234001.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318132.9017 EKtot = 78012.5830 EPtot = -396145.4847 BOND = 1369.4049 ANGLE = 3763.4406 DIHED = 5331.3774 1-4 NB = 1780.7219 1-4 EEL = 24392.3076 VDWAALS = 52515.5757 EELEC = -485298.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 234002.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318133.6743 EKtot = 78185.8626 EPtot = -396319.5369 BOND = 1415.0532 ANGLE = 3783.8797 DIHED = 5334.9273 1-4 NB = 1788.9392 1-4 EEL = 24340.9715 VDWAALS = 52177.4473 EELEC = -485160.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 234003.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318134.8208 EKtot = 78159.5042 EPtot = -396294.3251 BOND = 1385.4371 ANGLE = 3709.7484 DIHED = 5368.4038 1-4 NB = 1786.6766 1-4 EEL = 24317.5464 VDWAALS = 52789.2834 EELEC = -485651.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 234004.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318133.7015 EKtot = 78101.9090 EPtot = -396235.6105 BOND = 1355.7516 ANGLE = 3728.8481 DIHED = 5398.2567 1-4 NB = 1768.3151 1-4 EEL = 24344.2547 VDWAALS = 52448.3623 EELEC = -485279.3990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 234005.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318134.1485 EKtot = 78166.3246 EPtot = -396300.4731 BOND = 1405.1829 ANGLE = 3636.3192 DIHED = 5398.7346 1-4 NB = 1802.6395 1-4 EEL = 24360.0561 VDWAALS = 52754.4191 EELEC = -485657.8244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 234006.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318133.8544 EKtot = 78273.6975 EPtot = -396407.5519 BOND = 1360.9624 ANGLE = 3705.7413 DIHED = 5346.0835 1-4 NB = 1792.8987 1-4 EEL = 24291.1046 VDWAALS = 52300.2840 EELEC = -485204.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 234007.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318132.9986 EKtot = 78073.6916 EPtot = -396206.6902 BOND = 1382.4162 ANGLE = 3683.9937 DIHED = 5358.7146 1-4 NB = 1796.1077 1-4 EEL = 24371.2277 VDWAALS = 52768.7361 EELEC = -485567.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5608E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 234008.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318132.4268 EKtot = 78028.8244 EPtot = -396161.2512 BOND = 1394.4043 ANGLE = 3680.5198 DIHED = 5342.9872 1-4 NB = 1779.6493 1-4 EEL = 24323.9067 VDWAALS = 52569.3370 EELEC = -485252.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6518E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 234009.000 TEMP(K) = 300.19 PRESS = 0.0 Etot = -318131.8373 EKtot = 77747.0677 EPtot = -395878.9050 BOND = 1329.6966 ANGLE = 3677.6367 DIHED = 5365.0014 1-4 NB = 1780.2971 1-4 EEL = 24383.8604 VDWAALS = 52606.4518 EELEC = -485021.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4175E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 234010.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318133.6990 EKtot = 77914.9672 EPtot = -396048.6661 BOND = 1361.1527 ANGLE = 3762.8825 DIHED = 5354.3731 1-4 NB = 1793.2154 1-4 EEL = 24338.2656 VDWAALS = 52893.4386 EELEC = -485551.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 234011.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318133.3762 EKtot = 78157.4642 EPtot = -396290.8405 BOND = 1384.0793 ANGLE = 3735.3975 DIHED = 5351.2652 1-4 NB = 1765.2844 1-4 EEL = 24347.2750 VDWAALS = 52185.0847 EELEC = -485059.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1443E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 234012.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318135.1523 EKtot = 78061.7676 EPtot = -396196.9198 BOND = 1393.0583 ANGLE = 3626.7578 DIHED = 5343.4373 1-4 NB = 1802.3215 1-4 EEL = 24306.4003 VDWAALS = 52649.6352 EELEC = -485318.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 234013.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318133.3488 EKtot = 78096.5886 EPtot = -396229.9373 BOND = 1313.2964 ANGLE = 3711.2504 DIHED = 5394.7394 1-4 NB = 1815.3472 1-4 EEL = 24366.8212 VDWAALS = 52103.0600 EELEC = -484934.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 234014.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318133.0475 EKtot = 78106.1759 EPtot = -396239.2234 BOND = 1415.2627 ANGLE = 3646.4305 DIHED = 5341.8145 1-4 NB = 1784.2786 1-4 EEL = 24298.1335 VDWAALS = 52638.3149 EELEC = -485363.4581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7621E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 234015.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318132.5127 EKtot = 78189.8713 EPtot = -396322.3839 BOND = 1369.9858 ANGLE = 3729.7789 DIHED = 5374.0278 1-4 NB = 1789.3614 1-4 EEL = 24281.8732 VDWAALS = 53620.5055 EELEC = -486487.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 234016.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318132.8611 EKtot = 78182.5017 EPtot = -396315.3628 BOND = 1334.5319 ANGLE = 3790.0864 DIHED = 5366.4216 1-4 NB = 1812.8488 1-4 EEL = 24359.9330 VDWAALS = 52709.9290 EELEC = -485689.1136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6756E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 234017.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -318133.1367 EKtot = 78411.8803 EPtot = -396545.0170 BOND = 1389.7927 ANGLE = 3739.2009 DIHED = 5363.3125 1-4 NB = 1821.1737 1-4 EEL = 24339.0466 VDWAALS = 52720.4847 EELEC = -485918.0283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 234018.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318133.7965 EKtot = 78057.4218 EPtot = -396191.2183 BOND = 1375.1483 ANGLE = 3661.5379 DIHED = 5390.8617 1-4 NB = 1775.7525 1-4 EEL = 24300.3085 VDWAALS = 52392.0282 EELEC = -485086.8553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 234019.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318131.5166 EKtot = 78186.1376 EPtot = -396317.6542 BOND = 1381.6803 ANGLE = 3743.3556 DIHED = 5332.5516 1-4 NB = 1797.0716 1-4 EEL = 24377.0789 VDWAALS = 52045.3000 EELEC = -484994.6921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4263E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 234020.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318131.6294 EKtot = 78255.7328 EPtot = -396387.3622 BOND = 1391.1543 ANGLE = 3740.6042 DIHED = 5384.0513 1-4 NB = 1814.6255 1-4 EEL = 24345.8184 VDWAALS = 52672.1595 EELEC = -485735.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 234021.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318132.5089 EKtot = 78168.0428 EPtot = -396300.5517 BOND = 1428.4638 ANGLE = 3686.2915 DIHED = 5360.7783 1-4 NB = 1768.6630 1-4 EEL = 24321.3659 VDWAALS = 52484.4841 EELEC = -485350.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3964E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 234022.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318132.1495 EKtot = 78197.5954 EPtot = -396329.7449 BOND = 1383.7446 ANGLE = 3732.6400 DIHED = 5361.1965 1-4 NB = 1809.3974 1-4 EEL = 24364.3287 VDWAALS = 52466.8455 EELEC = -485447.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 234023.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318132.6733 EKtot = 78091.8096 EPtot = -396224.4829 BOND = 1390.3902 ANGLE = 3689.8861 DIHED = 5348.3885 1-4 NB = 1800.6395 1-4 EEL = 24295.3975 VDWAALS = 52685.5420 EELEC = -485434.7267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 234024.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318134.0561 EKtot = 78226.9280 EPtot = -396360.9841 BOND = 1430.1456 ANGLE = 3708.8760 DIHED = 5371.5190 1-4 NB = 1804.4045 1-4 EEL = 24277.0530 VDWAALS = 52959.9114 EELEC = -485912.8936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 234025.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318132.6593 EKtot = 77777.9604 EPtot = -395910.6197 BOND = 1467.1799 ANGLE = 3745.6563 DIHED = 5349.0897 1-4 NB = 1786.5361 1-4 EEL = 24335.8217 VDWAALS = 52158.3183 EELEC = -484753.2218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 234026.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318134.2089 EKtot = 78081.9855 EPtot = -396216.1944 BOND = 1378.0621 ANGLE = 3778.9570 DIHED = 5363.3528 1-4 NB = 1799.3552 1-4 EEL = 24331.1723 VDWAALS = 52401.3458 EELEC = -485268.4397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 234027.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318134.2347 EKtot = 78248.4081 EPtot = -396382.6428 BOND = 1391.4424 ANGLE = 3721.2083 DIHED = 5343.5111 1-4 NB = 1811.4865 1-4 EEL = 24330.7141 VDWAALS = 52961.9139 EELEC = -485942.9190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 234028.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318133.2592 EKtot = 77995.2790 EPtot = -396128.5382 BOND = 1459.2123 ANGLE = 3791.9894 DIHED = 5401.1355 1-4 NB = 1758.3287 1-4 EEL = 24253.9903 VDWAALS = 52792.3130 EELEC = -485585.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 234029.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318133.1320 EKtot = 77923.5157 EPtot = -396056.6477 BOND = 1367.6886 ANGLE = 3715.4861 DIHED = 5402.6816 1-4 NB = 1767.0525 1-4 EEL = 24272.6325 VDWAALS = 51920.8653 EELEC = -484503.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 234030.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318133.7526 EKtot = 78265.6155 EPtot = -396399.3681 BOND = 1409.8821 ANGLE = 3748.4470 DIHED = 5375.3106 1-4 NB = 1778.1001 1-4 EEL = 24379.7075 VDWAALS = 52653.6237 EELEC = -485744.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 234031.000 TEMP(K) = 301.13 PRESS = 0.0 Etot = -318132.6186 EKtot = 77991.3865 EPtot = -396124.0051 BOND = 1461.4173 ANGLE = 3733.1717 DIHED = 5384.8009 1-4 NB = 1777.3416 1-4 EEL = 24372.3798 VDWAALS = 52739.7829 EELEC = -485592.8993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 234032.000 TEMP(K) = 300.29 PRESS = 0.0 Etot = -318132.0185 EKtot = 77773.5513 EPtot = -395905.5697 BOND = 1422.5396 ANGLE = 3748.2348 DIHED = 5428.9372 1-4 NB = 1773.8292 1-4 EEL = 24351.6434 VDWAALS = 52469.9755 EELEC = -485100.7293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6362E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 234033.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318132.8120 EKtot = 77872.0874 EPtot = -396004.8995 BOND = 1337.8751 ANGLE = 3816.8917 DIHED = 5371.0071 1-4 NB = 1775.3167 1-4 EEL = 24359.6184 VDWAALS = 52210.5960 EELEC = -484876.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 234034.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318136.1710 EKtot = 78108.7924 EPtot = -396244.9634 BOND = 1319.4407 ANGLE = 3698.2282 DIHED = 5364.6315 1-4 NB = 1810.5666 1-4 EEL = 24454.9646 VDWAALS = 52386.4292 EELEC = -485279.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 234035.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318133.8478 EKtot = 78220.0457 EPtot = -396353.8935 BOND = 1421.6950 ANGLE = 3735.6497 DIHED = 5383.9530 1-4 NB = 1765.2955 1-4 EEL = 24284.8656 VDWAALS = 52732.6905 EELEC = -485678.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 234036.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318135.3731 EKtot = 78319.4757 EPtot = -396454.8488 BOND = 1444.7333 ANGLE = 3654.6279 DIHED = 5381.3683 1-4 NB = 1801.0204 1-4 EEL = 24394.5599 VDWAALS = 52860.6275 EELEC = -485991.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 234037.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318134.2455 EKtot = 77937.0099 EPtot = -396071.2554 BOND = 1381.4419 ANGLE = 3809.5785 DIHED = 5371.1821 1-4 NB = 1781.0795 1-4 EEL = 24318.5344 VDWAALS = 52551.8472 EELEC = -485284.9191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8701E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 234038.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318135.1743 EKtot = 78294.7688 EPtot = -396429.9431 BOND = 1383.0709 ANGLE = 3694.0370 DIHED = 5396.6151 1-4 NB = 1786.1858 1-4 EEL = 24386.8524 VDWAALS = 52791.4545 EELEC = -485868.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 234039.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318131.8265 EKtot = 78166.4427 EPtot = -396298.2691 BOND = 1390.1763 ANGLE = 3671.5549 DIHED = 5365.8031 1-4 NB = 1818.5973 1-4 EEL = 24428.9776 VDWAALS = 52364.4026 EELEC = -485337.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1208E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 234040.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318134.9291 EKtot = 77972.0783 EPtot = -396107.0074 BOND = 1346.3732 ANGLE = 3708.7754 DIHED = 5372.9656 1-4 NB = 1809.5771 1-4 EEL = 24407.0141 VDWAALS = 52193.1405 EELEC = -484944.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 234041.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318132.8391 EKtot = 77981.4825 EPtot = -396114.3216 BOND = 1374.2576 ANGLE = 3698.8298 DIHED = 5372.5435 1-4 NB = 1809.5815 1-4 EEL = 24439.1665 VDWAALS = 52379.2564 EELEC = -485187.9569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 234042.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318133.0802 EKtot = 78205.6253 EPtot = -396338.7054 BOND = 1395.5904 ANGLE = 3748.0307 DIHED = 5383.3673 1-4 NB = 1809.1342 1-4 EEL = 24393.2191 VDWAALS = 52724.9019 EELEC = -485792.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 234043.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -318134.7258 EKtot = 78474.6651 EPtot = -396609.3909 BOND = 1394.3640 ANGLE = 3696.5871 DIHED = 5382.6443 1-4 NB = 1738.4472 1-4 EEL = 24291.7683 VDWAALS = 52641.5320 EELEC = -485754.7338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 234044.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318135.5915 EKtot = 78394.7656 EPtot = -396530.3570 BOND = 1402.9538 ANGLE = 3687.0891 DIHED = 5369.5296 1-4 NB = 1785.6562 1-4 EEL = 24322.4145 VDWAALS = 52766.8023 EELEC = -485864.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 234045.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318134.2892 EKtot = 78169.4077 EPtot = -396303.6969 BOND = 1372.0005 ANGLE = 3657.2999 DIHED = 5373.7328 1-4 NB = 1809.2250 1-4 EEL = 24420.0933 VDWAALS = 52195.7552 EELEC = -485131.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 234046.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318133.4759 EKtot = 78156.6012 EPtot = -396290.0771 BOND = 1373.3732 ANGLE = 3651.1943 DIHED = 5365.2381 1-4 NB = 1783.2658 1-4 EEL = 24434.4685 VDWAALS = 52339.8804 EELEC = -485237.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 234047.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318132.3673 EKtot = 78133.9903 EPtot = -396266.3575 BOND = 1388.0300 ANGLE = 3696.8635 DIHED = 5393.6851 1-4 NB = 1796.1382 1-4 EEL = 24310.7139 VDWAALS = 52390.9198 EELEC = -485242.7080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 234048.000 TEMP(K) = 300.10 PRESS = 0.0 Etot = -318132.5541 EKtot = 77724.3624 EPtot = -395856.9165 BOND = 1376.1725 ANGLE = 3801.7588 DIHED = 5364.1739 1-4 NB = 1802.3484 1-4 EEL = 24369.1922 VDWAALS = 52318.5103 EELEC = -484889.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6960E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 234049.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318133.5960 EKtot = 78160.5977 EPtot = -396294.1938 BOND = 1381.2115 ANGLE = 3717.2810 DIHED = 5336.2516 1-4 NB = 1800.4074 1-4 EEL = 24447.3518 VDWAALS = 52360.7348 EELEC = -485337.4318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 234050.000 TEMP(K) = 299.94 PRESS = 0.0 Etot = -318134.0197 EKtot = 77682.7267 EPtot = -395816.7464 BOND = 1340.1125 ANGLE = 3740.8396 DIHED = 5375.4634 1-4 NB = 1781.2074 1-4 EEL = 24379.8992 VDWAALS = 52519.1053 EELEC = -484953.3739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 234051.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318134.9626 EKtot = 78076.6602 EPtot = -396211.6228 BOND = 1380.5529 ANGLE = 3714.3593 DIHED = 5365.0503 1-4 NB = 1801.0859 1-4 EEL = 24370.5045 VDWAALS = 52667.2729 EELEC = -485510.4485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 234052.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318133.0735 EKtot = 78093.5615 EPtot = -396226.6350 BOND = 1430.0091 ANGLE = 3709.3389 DIHED = 5341.7398 1-4 NB = 1787.4977 1-4 EEL = 24411.4912 VDWAALS = 52016.8355 EELEC = -484923.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2898E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 234053.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318131.9750 EKtot = 77978.0911 EPtot = -396110.0661 BOND = 1384.5965 ANGLE = 3820.4814 DIHED = 5387.3570 1-4 NB = 1779.4235 1-4 EEL = 24292.7033 VDWAALS = 52104.8665 EELEC = -484879.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8790E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 234054.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318133.0640 EKtot = 78070.4008 EPtot = -396203.4648 BOND = 1342.1140 ANGLE = 3767.3700 DIHED = 5376.0835 1-4 NB = 1803.1035 1-4 EEL = 24371.1135 VDWAALS = 52288.9667 EELEC = -485152.2161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 234055.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318133.3715 EKtot = 78048.4575 EPtot = -396181.8290 BOND = 1396.8300 ANGLE = 3678.3419 DIHED = 5381.4672 1-4 NB = 1806.3593 1-4 EEL = 24359.2033 VDWAALS = 52303.0419 EELEC = -485107.0726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 234056.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318133.1167 EKtot = 78240.8664 EPtot = -396373.9831 BOND = 1397.2004 ANGLE = 3615.7203 DIHED = 5404.7828 1-4 NB = 1792.8448 1-4 EEL = 24475.8462 VDWAALS = 52213.5155 EELEC = -485273.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 234057.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318133.1082 EKtot = 78208.1977 EPtot = -396341.3059 BOND = 1410.8933 ANGLE = 3752.1235 DIHED = 5373.2242 1-4 NB = 1781.1973 1-4 EEL = 24336.2679 VDWAALS = 53419.9076 EELEC = -486414.9198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3900E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 234058.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318134.5727 EKtot = 77972.1970 EPtot = -396106.7697 BOND = 1384.0314 ANGLE = 3663.5184 DIHED = 5418.9222 1-4 NB = 1794.3150 1-4 EEL = 24361.4606 VDWAALS = 52627.9983 EELEC = -485357.0157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9476E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 234059.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318132.4646 EKtot = 78069.2598 EPtot = -396201.7243 BOND = 1456.2099 ANGLE = 3674.6819 DIHED = 5380.7032 1-4 NB = 1806.0699 1-4 EEL = 24396.8936 VDWAALS = 52666.5953 EELEC = -485582.8781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 234060.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318132.7815 EKtot = 77987.5832 EPtot = -396120.3647 BOND = 1398.2364 ANGLE = 3709.5404 DIHED = 5366.4194 1-4 NB = 1785.2810 1-4 EEL = 24331.0840 VDWAALS = 52530.4201 EELEC = -485241.3460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6685E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 234061.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318134.3406 EKtot = 78129.9979 EPtot = -396264.3386 BOND = 1335.1571 ANGLE = 3756.7156 DIHED = 5368.5818 1-4 NB = 1794.4553 1-4 EEL = 24382.8316 VDWAALS = 52347.4251 EELEC = -485249.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 234062.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318132.7567 EKtot = 77848.2388 EPtot = -395980.9955 BOND = 1358.0763 ANGLE = 3726.5162 DIHED = 5369.2905 1-4 NB = 1782.2359 1-4 EEL = 24354.9630 VDWAALS = 52726.5271 EELEC = -485298.6044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4197E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 234063.000 TEMP(K) = 300.54 PRESS = 0.0 Etot = -318132.7780 EKtot = 77837.3205 EPtot = -395970.0985 BOND = 1380.9641 ANGLE = 3744.9555 DIHED = 5338.7961 1-4 NB = 1784.6666 1-4 EEL = 24334.9150 VDWAALS = 52901.5138 EELEC = -485455.9096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 234064.000 TEMP(K) = 300.63 PRESS = 0.0 Etot = -318132.0852 EKtot = 77861.8849 EPtot = -395993.9702 BOND = 1366.1982 ANGLE = 3771.3439 DIHED = 5399.2889 1-4 NB = 1789.8836 1-4 EEL = 24314.1295 VDWAALS = 52444.2353 EELEC = -485079.0496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3663E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 234065.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318133.8407 EKtot = 78370.1671 EPtot = -396504.0078 BOND = 1385.1909 ANGLE = 3680.5731 DIHED = 5379.5020 1-4 NB = 1775.3292 1-4 EEL = 24337.5723 VDWAALS = 52523.2658 EELEC = -485585.4413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 234066.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318133.2358 EKtot = 77849.6968 EPtot = -395982.9326 BOND = 1349.4241 ANGLE = 3666.6707 DIHED = 5443.8624 1-4 NB = 1813.3515 1-4 EEL = 24369.7981 VDWAALS = 52637.1675 EELEC = -485263.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 234067.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318132.1775 EKtot = 77840.1357 EPtot = -395972.3132 BOND = 1404.9472 ANGLE = 3655.5119 DIHED = 5401.4785 1-4 NB = 1787.6939 1-4 EEL = 24315.3306 VDWAALS = 51626.1419 EELEC = -484163.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 234068.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318132.8362 EKtot = 78355.9533 EPtot = -396488.7895 BOND = 1370.5363 ANGLE = 3723.3825 DIHED = 5412.7880 1-4 NB = 1781.5218 1-4 EEL = 24303.6665 VDWAALS = 52715.0966 EELEC = -485795.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 234069.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318132.8455 EKtot = 78178.5312 EPtot = -396311.3767 BOND = 1394.4344 ANGLE = 3699.0089 DIHED = 5388.2713 1-4 NB = 1773.3914 1-4 EEL = 24405.0122 VDWAALS = 52635.8899 EELEC = -485607.3848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 234070.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318132.6971 EKtot = 78120.1460 EPtot = -396252.8431 BOND = 1362.1146 ANGLE = 3673.0867 DIHED = 5389.9365 1-4 NB = 1788.1550 1-4 EEL = 24300.1184 VDWAALS = 52440.6183 EELEC = -485206.8725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 234071.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318132.2045 EKtot = 78415.3872 EPtot = -396547.5917 BOND = 1366.5430 ANGLE = 3713.8262 DIHED = 5366.7275 1-4 NB = 1803.7433 1-4 EEL = 24405.7799 VDWAALS = 52475.3898 EELEC = -485679.6014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6408E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 234072.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318132.6273 EKtot = 78031.5631 EPtot = -396164.1904 BOND = 1344.6279 ANGLE = 3803.8180 DIHED = 5397.5709 1-4 NB = 1790.9297 1-4 EEL = 24356.4610 VDWAALS = 52835.7047 EELEC = -485693.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4255E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 234073.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318132.1405 EKtot = 78150.1807 EPtot = -396282.3212 BOND = 1363.9242 ANGLE = 3761.9272 DIHED = 5376.9635 1-4 NB = 1781.4538 1-4 EEL = 24391.3796 VDWAALS = 52446.1909 EELEC = -485404.1604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 234074.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318132.5331 EKtot = 78232.0804 EPtot = -396364.6135 BOND = 1431.5876 ANGLE = 3706.9566 DIHED = 5369.8944 1-4 NB = 1805.3929 1-4 EEL = 24386.8230 VDWAALS = 52470.9178 EELEC = -485536.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3078E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 234075.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318133.7780 EKtot = 77890.1355 EPtot = -396023.9134 BOND = 1391.0927 ANGLE = 3652.5762 DIHED = 5390.1064 1-4 NB = 1810.6791 1-4 EEL = 24392.5218 VDWAALS = 52821.7205 EELEC = -485482.6102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 234076.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318132.0765 EKtot = 78158.9227 EPtot = -396290.9992 BOND = 1436.0355 ANGLE = 3751.3353 DIHED = 5382.7747 1-4 NB = 1764.8284 1-4 EEL = 24343.8319 VDWAALS = 52594.7777 EELEC = -485564.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 234077.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318133.0655 EKtot = 78373.2022 EPtot = -396506.2677 BOND = 1375.4467 ANGLE = 3751.3668 DIHED = 5449.0880 1-4 NB = 1785.0967 1-4 EEL = 24407.5774 VDWAALS = 52811.4687 EELEC = -486086.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 234078.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318132.4746 EKtot = 78023.5980 EPtot = -396156.0726 BOND = 1379.8277 ANGLE = 3772.1652 DIHED = 5369.6445 1-4 NB = 1767.1189 1-4 EEL = 24322.3353 VDWAALS = 52727.0579 EELEC = -485494.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6039E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 234079.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318132.7694 EKtot = 77957.8942 EPtot = -396090.6636 BOND = 1394.3894 ANGLE = 3688.3595 DIHED = 5343.9859 1-4 NB = 1809.1065 1-4 EEL = 24371.1153 VDWAALS = 52408.1809 EELEC = -485105.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 234080.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318133.4977 EKtot = 78265.9348 EPtot = -396399.4326 BOND = 1375.7832 ANGLE = 3737.1278 DIHED = 5394.9837 1-4 NB = 1793.5438 1-4 EEL = 24375.4071 VDWAALS = 52629.8897 EELEC = -485706.1679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 234081.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318132.6352 EKtot = 78136.6639 EPtot = -396269.2990 BOND = 1328.3157 ANGLE = 3730.2766 DIHED = 5382.4987 1-4 NB = 1790.7756 1-4 EEL = 24381.0190 VDWAALS = 52187.5628 EELEC = -485069.7473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 234082.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318132.7662 EKtot = 78131.8695 EPtot = -396264.6357 BOND = 1440.5816 ANGLE = 3638.2743 DIHED = 5368.9849 1-4 NB = 1774.3656 1-4 EEL = 24360.0049 VDWAALS = 52942.4597 EELEC = -485789.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1953E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 234083.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318132.8922 EKtot = 77899.2837 EPtot = -396032.1759 BOND = 1337.6057 ANGLE = 3697.4821 DIHED = 5374.3760 1-4 NB = 1820.6937 1-4 EEL = 24426.0360 VDWAALS = 52491.9182 EELEC = -485180.2877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 234084.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318132.0971 EKtot = 78033.8617 EPtot = -396165.9588 BOND = 1416.9137 ANGLE = 3577.7989 DIHED = 5388.8755 1-4 NB = 1817.7011 1-4 EEL = 24425.1664 VDWAALS = 52203.2821 EELEC = -484995.6966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3045E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 234085.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318132.5529 EKtot = 78133.7360 EPtot = -396266.2889 BOND = 1369.7472 ANGLE = 3746.6058 DIHED = 5382.9395 1-4 NB = 1770.2638 1-4 EEL = 24361.1778 VDWAALS = 52496.7734 EELEC = -485393.7964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 234086.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318132.6498 EKtot = 78259.9819 EPtot = -396392.6317 BOND = 1411.2593 ANGLE = 3807.7301 DIHED = 5343.1743 1-4 NB = 1780.1216 1-4 EEL = 24321.4460 VDWAALS = 52080.4828 EELEC = -485136.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5844E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 234087.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -318133.6803 EKtot = 78414.9641 EPtot = -396548.6444 BOND = 1375.5309 ANGLE = 3732.9299 DIHED = 5392.3873 1-4 NB = 1788.2200 1-4 EEL = 24289.7067 VDWAALS = 52529.7479 EELEC = -485657.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 234088.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318133.0872 EKtot = 77981.4154 EPtot = -396114.5026 BOND = 1432.6471 ANGLE = 3742.3694 DIHED = 5416.5901 1-4 NB = 1764.5580 1-4 EEL = 24277.8355 VDWAALS = 52941.1602 EELEC = -485689.6630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1576E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 234089.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318132.9014 EKtot = 77968.7548 EPtot = -396101.6562 BOND = 1403.1994 ANGLE = 3768.5383 DIHED = 5364.6763 1-4 NB = 1758.4406 1-4 EEL = 24251.9292 VDWAALS = 51919.1344 EELEC = -484567.5745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 234090.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318133.3511 EKtot = 78185.2986 EPtot = -396318.6497 BOND = 1356.9978 ANGLE = 3677.6301 DIHED = 5354.4202 1-4 NB = 1786.6450 1-4 EEL = 24388.1388 VDWAALS = 52444.9768 EELEC = -485327.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 234091.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -318133.6386 EKtot = 78488.6052 EPtot = -396622.2438 BOND = 1391.3788 ANGLE = 3806.6416 DIHED = 5345.2817 1-4 NB = 1757.9764 1-4 EEL = 24373.7963 VDWAALS = 52823.3969 EELEC = -486120.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 234092.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -318133.5150 EKtot = 78551.4786 EPtot = -396684.9937 BOND = 1404.2489 ANGLE = 3785.7044 DIHED = 5371.7306 1-4 NB = 1825.5684 1-4 EEL = 24286.3111 VDWAALS = 52153.7158 EELEC = -485512.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 234093.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318133.9815 EKtot = 78113.1450 EPtot = -396247.1265 BOND = 1364.7585 ANGLE = 3723.3311 DIHED = 5356.6595 1-4 NB = 1825.7740 1-4 EEL = 24359.1912 VDWAALS = 52437.5692 EELEC = -485314.4101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 234094.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318133.9722 EKtot = 78116.4805 EPtot = -396250.4527 BOND = 1402.4199 ANGLE = 3759.7931 DIHED = 5388.9002 1-4 NB = 1782.9768 1-4 EEL = 24318.8463 VDWAALS = 52740.8478 EELEC = -485644.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7363E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 234095.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318134.4998 EKtot = 78111.6878 EPtot = -396246.1875 BOND = 1385.6566 ANGLE = 3747.0004 DIHED = 5331.2699 1-4 NB = 1784.4362 1-4 EEL = 24305.1669 VDWAALS = 52819.8682 EELEC = -485619.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3320E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 234096.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318134.9626 EKtot = 78067.0760 EPtot = -396202.0386 BOND = 1331.1187 ANGLE = 3748.5030 DIHED = 5416.6050 1-4 NB = 1807.6461 1-4 EEL = 24389.5234 VDWAALS = 52501.9231 EELEC = -485397.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 234097.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318134.5703 EKtot = 78110.4814 EPtot = -396245.0517 BOND = 1393.9100 ANGLE = 3779.2680 DIHED = 5346.8466 1-4 NB = 1823.7374 1-4 EEL = 24371.3154 VDWAALS = 52278.5287 EELEC = -485238.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2478E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 234098.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -318132.4409 EKtot = 77933.1397 EPtot = -396065.5806 BOND = 1360.7057 ANGLE = 3790.7762 DIHED = 5305.4528 1-4 NB = 1769.7434 1-4 EEL = 24319.3107 VDWAALS = 52307.5651 EELEC = -484919.1345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6986E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 234099.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318134.3306 EKtot = 78082.9819 EPtot = -396217.3125 BOND = 1396.0584 ANGLE = 3707.1481 DIHED = 5330.3367 1-4 NB = 1793.6762 1-4 EEL = 24325.1127 VDWAALS = 53067.0605 EELEC = -485836.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 234100.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318132.4752 EKtot = 78462.7122 EPtot = -396595.1875 BOND = 1349.2141 ANGLE = 3750.0728 DIHED = 5357.7011 1-4 NB = 1777.6431 1-4 EEL = 24272.3557 VDWAALS = 52845.1180 EELEC = -485947.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 234101.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318133.1793 EKtot = 78137.7499 EPtot = -396270.9292 BOND = 1365.6912 ANGLE = 3744.2901 DIHED = 5392.3275 1-4 NB = 1775.8304 1-4 EEL = 24310.3234 VDWAALS = 52846.1991 EELEC = -485705.5910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 234102.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318133.8461 EKtot = 77897.0747 EPtot = -396030.9208 BOND = 1378.4821 ANGLE = 3748.6416 DIHED = 5373.3092 1-4 NB = 1774.4942 1-4 EEL = 24341.0927 VDWAALS = 51950.1236 EELEC = -484597.0641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 234103.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318133.4189 EKtot = 78128.2297 EPtot = -396261.6486 BOND = 1437.6934 ANGLE = 3670.2024 DIHED = 5369.7743 1-4 NB = 1780.0642 1-4 EEL = 24305.1142 VDWAALS = 52445.7050 EELEC = -485270.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1304E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 234104.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318134.1838 EKtot = 77916.6927 EPtot = -396050.8765 BOND = 1390.9190 ANGLE = 3713.9330 DIHED = 5358.2302 1-4 NB = 1800.8961 1-4 EEL = 24336.0122 VDWAALS = 51791.8473 EELEC = -484442.7143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 234105.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318131.4086 EKtot = 78227.7844 EPtot = -396359.1930 BOND = 1389.6382 ANGLE = 3777.6300 DIHED = 5339.1088 1-4 NB = 1795.5131 1-4 EEL = 24352.1779 VDWAALS = 52238.6331 EELEC = -485251.8940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 234106.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318133.2554 EKtot = 78168.8716 EPtot = -396302.1271 BOND = 1451.3117 ANGLE = 3696.0779 DIHED = 5364.2154 1-4 NB = 1812.0551 1-4 EEL = 24378.1222 VDWAALS = 52333.9979 EELEC = -485337.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7899E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 234107.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318132.2283 EKtot = 78257.9085 EPtot = -396390.1367 BOND = 1434.0557 ANGLE = 3737.8222 DIHED = 5343.7762 1-4 NB = 1762.2279 1-4 EEL = 24261.6370 VDWAALS = 52997.2023 EELEC = -485926.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 234108.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318132.5478 EKtot = 78005.1340 EPtot = -396137.6818 BOND = 1452.7899 ANGLE = 3703.4885 DIHED = 5385.2452 1-4 NB = 1805.4046 1-4 EEL = 24373.6138 VDWAALS = 52598.3394 EELEC = -485456.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8665E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 234109.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318132.5264 EKtot = 78342.0075 EPtot = -396474.5339 BOND = 1385.1553 ANGLE = 3797.6533 DIHED = 5407.9788 1-4 NB = 1810.6306 1-4 EEL = 24336.4354 VDWAALS = 52969.5691 EELEC = -486181.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1521E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 234110.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318133.3397 EKtot = 78119.5868 EPtot = -396252.9265 BOND = 1405.3000 ANGLE = 3740.2931 DIHED = 5392.1367 1-4 NB = 1794.5693 1-4 EEL = 24352.3524 VDWAALS = 52302.5316 EELEC = -485240.1096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 234111.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318133.5415 EKtot = 78175.9921 EPtot = -396309.5336 BOND = 1433.4079 ANGLE = 3725.7227 DIHED = 5405.8934 1-4 NB = 1793.8869 1-4 EEL = 24329.5498 VDWAALS = 52985.2710 EELEC = -485983.2653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 234112.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318132.9676 EKtot = 78018.7243 EPtot = -396151.6919 BOND = 1453.2346 ANGLE = 3785.4669 DIHED = 5369.9259 1-4 NB = 1760.8638 1-4 EEL = 24297.9980 VDWAALS = 52246.7687 EELEC = -485065.9498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 234113.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318134.7318 EKtot = 78198.3158 EPtot = -396333.0475 BOND = 1423.9467 ANGLE = 3730.5952 DIHED = 5358.8792 1-4 NB = 1786.6289 1-4 EEL = 24334.4765 VDWAALS = 52830.7907 EELEC = -485798.3648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 234114.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318132.7094 EKtot = 78015.7337 EPtot = -396148.4431 BOND = 1455.0130 ANGLE = 3672.0163 DIHED = 5347.0492 1-4 NB = 1804.7388 1-4 EEL = 24412.4448 VDWAALS = 52597.5838 EELEC = -485437.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9095E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 234115.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318132.6015 EKtot = 78428.3644 EPtot = -396560.9659 BOND = 1409.4726 ANGLE = 3774.9714 DIHED = 5313.6603 1-4 NB = 1753.9996 1-4 EEL = 24330.2714 VDWAALS = 52189.6439 EELEC = -485332.9851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 234116.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318134.4048 EKtot = 78369.2188 EPtot = -396503.6237 BOND = 1384.9531 ANGLE = 3706.0723 DIHED = 5381.4470 1-4 NB = 1773.7374 1-4 EEL = 24336.2121 VDWAALS = 52225.2013 EELEC = -485311.2469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 234117.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -318133.6095 EKtot = 78399.6827 EPtot = -396533.2922 BOND = 1411.5417 ANGLE = 3728.1401 DIHED = 5366.2981 1-4 NB = 1784.4635 1-4 EEL = 24287.9345 VDWAALS = 52787.5371 EELEC = -485899.2072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 234118.000 TEMP(K) = 300.46 PRESS = 0.0 Etot = -318132.4228 EKtot = 77817.5443 EPtot = -395949.9671 BOND = 1389.9001 ANGLE = 3800.6169 DIHED = 5385.7327 1-4 NB = 1782.6680 1-4 EEL = 24317.7325 VDWAALS = 52199.1380 EELEC = -484825.7552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 234119.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318133.6382 EKtot = 78275.0865 EPtot = -396408.7247 BOND = 1378.0464 ANGLE = 3696.1682 DIHED = 5326.1605 1-4 NB = 1793.1239 1-4 EEL = 24348.9495 VDWAALS = 52285.2820 EELEC = -485236.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 234120.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318133.2421 EKtot = 78220.5832 EPtot = -396353.8254 BOND = 1406.3197 ANGLE = 3680.0707 DIHED = 5385.3840 1-4 NB = 1801.0273 1-4 EEL = 24394.7163 VDWAALS = 52131.9473 EELEC = -485153.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7553E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 234121.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318132.5514 EKtot = 78065.2874 EPtot = -396197.8388 BOND = 1404.7642 ANGLE = 3705.2534 DIHED = 5354.7862 1-4 NB = 1803.6276 1-4 EEL = 24358.6515 VDWAALS = 52447.8413 EELEC = -485272.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5495E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 234122.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318131.4008 EKtot = 78205.3822 EPtot = -396336.7830 BOND = 1439.4912 ANGLE = 3741.4714 DIHED = 5366.1972 1-4 NB = 1735.8783 1-4 EEL = 24332.3512 VDWAALS = 52279.0317 EELEC = -485231.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 234123.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318132.2690 EKtot = 78198.1986 EPtot = -396330.4676 BOND = 1438.3830 ANGLE = 3665.2360 DIHED = 5349.6283 1-4 NB = 1773.0850 1-4 EEL = 24382.2741 VDWAALS = 52663.5675 EELEC = -485602.6414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 234124.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318131.5234 EKtot = 78058.9499 EPtot = -396190.4733 BOND = 1402.0467 ANGLE = 3826.0676 DIHED = 5384.1836 1-4 NB = 1814.5487 1-4 EEL = 24425.9272 VDWAALS = 52635.9618 EELEC = -485679.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 234125.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318133.1247 EKtot = 78165.4589 EPtot = -396298.5836 BOND = 1420.9069 ANGLE = 3631.2544 DIHED = 5326.5632 1-4 NB = 1809.6254 1-4 EEL = 24425.4508 VDWAALS = 52311.4090 EELEC = -485223.7933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9018E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 234126.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318132.7551 EKtot = 78240.4721 EPtot = -396373.2272 BOND = 1407.6510 ANGLE = 3725.1535 DIHED = 5328.4567 1-4 NB = 1796.7970 1-4 EEL = 24420.8288 VDWAALS = 52571.1108 EELEC = -485623.2251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 234127.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -318132.4765 EKtot = 78347.5202 EPtot = -396479.9968 BOND = 1441.2078 ANGLE = 3802.3703 DIHED = 5410.7015 1-4 NB = 1759.1590 1-4 EEL = 24301.1250 VDWAALS = 52324.1303 EELEC = -485518.6907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3424E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 234128.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318133.1275 EKtot = 78100.2630 EPtot = -396233.3906 BOND = 1418.4793 ANGLE = 3822.8139 DIHED = 5367.9195 1-4 NB = 1772.6620 1-4 EEL = 24334.1386 VDWAALS = 52554.7810 EELEC = -485504.1849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 234129.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318132.2336 EKtot = 78075.0202 EPtot = -396207.2537 BOND = 1416.3908 ANGLE = 3800.8399 DIHED = 5370.1955 1-4 NB = 1754.7746 1-4 EEL = 24329.7598 VDWAALS = 52749.1504 EELEC = -485628.3648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1275E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 234130.000 TEMP(K) = 300.67 PRESS = 0.0 Etot = -318132.8595 EKtot = 77870.8300 EPtot = -396003.6895 BOND = 1410.8448 ANGLE = 3747.0365 DIHED = 5408.0186 1-4 NB = 1798.6681 1-4 EEL = 24364.7154 VDWAALS = 52476.0176 EELEC = -485208.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2246E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 234131.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318132.1109 EKtot = 77849.4573 EPtot = -395981.5683 BOND = 1396.9767 ANGLE = 3803.4023 DIHED = 5420.9539 1-4 NB = 1750.3363 1-4 EEL = 24327.9470 VDWAALS = 52279.3250 EELEC = -484960.5094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7332E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 234132.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318131.8972 EKtot = 77792.3462 EPtot = -395924.2434 BOND = 1422.6115 ANGLE = 3788.0009 DIHED = 5391.4799 1-4 NB = 1783.6070 1-4 EEL = 24328.1691 VDWAALS = 52323.8986 EELEC = -484962.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 234133.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318130.7006 EKtot = 77904.1545 EPtot = -396034.8550 BOND = 1447.1949 ANGLE = 3766.8658 DIHED = 5387.9775 1-4 NB = 1775.6650 1-4 EEL = 24369.8275 VDWAALS = 52464.4553 EELEC = -485246.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 234134.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318132.0054 EKtot = 78092.4982 EPtot = -396224.5036 BOND = 1431.7426 ANGLE = 3769.0990 DIHED = 5386.9132 1-4 NB = 1779.0439 1-4 EEL = 24371.5262 VDWAALS = 52193.6961 EELEC = -485156.5246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 234135.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318132.9079 EKtot = 78330.6132 EPtot = -396463.5211 BOND = 1388.1065 ANGLE = 3767.5763 DIHED = 5360.0563 1-4 NB = 1771.9408 1-4 EEL = 24288.0223 VDWAALS = 52645.7481 EELEC = -485684.9715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5347E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 234136.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318130.3113 EKtot = 77888.4797 EPtot = -396018.7910 BOND = 1372.6879 ANGLE = 3792.0471 DIHED = 5382.3747 1-4 NB = 1792.4400 1-4 EEL = 24325.6792 VDWAALS = 52253.8758 EELEC = -484937.8956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 234137.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318131.8717 EKtot = 78074.4433 EPtot = -396206.3150 BOND = 1437.7376 ANGLE = 3680.6537 DIHED = 5376.8190 1-4 NB = 1782.5857 1-4 EEL = 24314.6745 VDWAALS = 52753.4199 EELEC = -485552.2055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9741E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 234138.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318133.1690 EKtot = 78069.1796 EPtot = -396202.3486 BOND = 1402.5848 ANGLE = 3745.3268 DIHED = 5393.7776 1-4 NB = 1758.6924 1-4 EEL = 24305.6830 VDWAALS = 52467.4866 EELEC = -485275.8997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7630E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 234139.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -318135.0692 EKtot = 78444.4983 EPtot = -396579.5675 BOND = 1487.4158 ANGLE = 3685.6403 DIHED = 5409.7403 1-4 NB = 1779.7804 1-4 EEL = 24362.2704 VDWAALS = 52929.3312 EELEC = -486233.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 234140.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318131.8232 EKtot = 78259.0159 EPtot = -396390.8391 BOND = 1453.5644 ANGLE = 3712.4127 DIHED = 5349.5622 1-4 NB = 1750.3780 1-4 EEL = 24375.1959 VDWAALS = 52061.8312 EELEC = -485093.7836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 234141.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318132.9029 EKtot = 78325.7051 EPtot = -396458.6080 BOND = 1417.3657 ANGLE = 3700.3356 DIHED = 5360.5181 1-4 NB = 1764.4161 1-4 EEL = 24326.4609 VDWAALS = 52376.4046 EELEC = -485404.1091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 234142.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318133.4854 EKtot = 78136.8946 EPtot = -396270.3799 BOND = 1380.8005 ANGLE = 3753.4033 DIHED = 5365.3988 1-4 NB = 1792.6917 1-4 EEL = 24344.2303 VDWAALS = 52316.8984 EELEC = -485223.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 234143.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318133.0796 EKtot = 78112.4371 EPtot = -396245.5167 BOND = 1357.2020 ANGLE = 3726.3035 DIHED = 5361.4831 1-4 NB = 1801.4866 1-4 EEL = 24384.3986 VDWAALS = 52577.9180 EELEC = -485454.3084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5483E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 234144.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318132.9294 EKtot = 78178.8361 EPtot = -396311.7656 BOND = 1451.9307 ANGLE = 3700.2971 DIHED = 5372.5452 1-4 NB = 1772.8167 1-4 EEL = 24387.6070 VDWAALS = 52013.7603 EELEC = -485010.7226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3654E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 234145.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318132.9807 EKtot = 77778.5827 EPtot = -395911.5634 BOND = 1394.8516 ANGLE = 3682.1742 DIHED = 5373.2354 1-4 NB = 1762.2940 1-4 EEL = 24362.3819 VDWAALS = 52436.2184 EELEC = -484922.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6446E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 234146.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -318134.2752 EKtot = 78393.8095 EPtot = -396528.0847 BOND = 1359.1703 ANGLE = 3757.5431 DIHED = 5389.2542 1-4 NB = 1758.1630 1-4 EEL = 24401.7739 VDWAALS = 52387.4510 EELEC = -485581.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 234147.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318133.0002 EKtot = 77958.1762 EPtot = -396091.1764 BOND = 1382.7318 ANGLE = 3727.9403 DIHED = 5413.8328 1-4 NB = 1790.0618 1-4 EEL = 24348.9159 VDWAALS = 52299.1848 EELEC = -485053.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7865E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 234148.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -318134.9477 EKtot = 78571.4916 EPtot = -396706.4393 BOND = 1386.0940 ANGLE = 3683.6957 DIHED = 5367.0334 1-4 NB = 1795.0917 1-4 EEL = 24339.6338 VDWAALS = 52439.6910 EELEC = -485717.6789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9454E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 234149.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318133.9015 EKtot = 78245.2445 EPtot = -396379.1460 BOND = 1359.7730 ANGLE = 3706.1528 DIHED = 5415.4909 1-4 NB = 1766.8618 1-4 EEL = 24264.3059 VDWAALS = 52534.0657 EELEC = -485425.7959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6072E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 234150.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318134.8664 EKtot = 78141.1402 EPtot = -396276.0067 BOND = 1386.4559 ANGLE = 3673.5531 DIHED = 5346.4185 1-4 NB = 1756.6487 1-4 EEL = 24362.6483 VDWAALS = 52109.4900 EELEC = -484911.2212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7265E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 234151.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318132.6069 EKtot = 77899.8046 EPtot = -396032.4115 BOND = 1409.0087 ANGLE = 3721.1262 DIHED = 5392.3977 1-4 NB = 1784.0184 1-4 EEL = 24346.6035 VDWAALS = 52464.8733 EELEC = -485150.4393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 234152.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318132.8130 EKtot = 78219.1457 EPtot = -396351.9587 BOND = 1417.4278 ANGLE = 3677.5406 DIHED = 5335.8388 1-4 NB = 1820.6191 1-4 EEL = 24345.1535 VDWAALS = 52147.6436 EELEC = -485096.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 234153.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -318131.5962 EKtot = 77924.4862 EPtot = -396056.0824 BOND = 1396.3957 ANGLE = 3727.0734 DIHED = 5363.1184 1-4 NB = 1781.6554 1-4 EEL = 24359.2667 VDWAALS = 51823.8242 EELEC = -484507.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9030E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 234154.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318133.6214 EKtot = 78350.1237 EPtot = -396483.7452 BOND = 1364.3476 ANGLE = 3752.3772 DIHED = 5374.7217 1-4 NB = 1795.3265 1-4 EEL = 24341.7379 VDWAALS = 52028.0880 EELEC = -485140.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 234155.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318132.8009 EKtot = 78144.6954 EPtot = -396277.4963 BOND = 1430.6723 ANGLE = 3705.1863 DIHED = 5392.3083 1-4 NB = 1784.6941 1-4 EEL = 24329.1568 VDWAALS = 52194.3815 EELEC = -485113.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 234156.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318133.7208 EKtot = 78151.6673 EPtot = -396285.3882 BOND = 1366.6549 ANGLE = 3707.9123 DIHED = 5413.6225 1-4 NB = 1798.5959 1-4 EEL = 24349.7085 VDWAALS = 52824.7687 EELEC = -485746.6510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3457E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 234157.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318131.4988 EKtot = 77839.7482 EPtot = -395971.2469 BOND = 1382.4416 ANGLE = 3718.6653 DIHED = 5370.1880 1-4 NB = 1829.2304 1-4 EEL = 24363.5197 VDWAALS = 52071.6962 EELEC = -484706.9881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 234158.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318133.1926 EKtot = 77874.3084 EPtot = -396007.5010 BOND = 1422.4004 ANGLE = 3634.3428 DIHED = 5335.9211 1-4 NB = 1784.6598 1-4 EEL = 24344.6410 VDWAALS = 52475.7637 EELEC = -485005.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6382E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 234159.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318132.9645 EKtot = 78128.4924 EPtot = -396261.4568 BOND = 1351.2391 ANGLE = 3706.3383 DIHED = 5386.5505 1-4 NB = 1821.1082 1-4 EEL = 24391.4970 VDWAALS = 52583.0787 EELEC = -485501.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8787E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 234160.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318132.7198 EKtot = 78122.9857 EPtot = -396255.7055 BOND = 1401.5031 ANGLE = 3721.4023 DIHED = 5352.8877 1-4 NB = 1774.7606 1-4 EEL = 24370.6795 VDWAALS = 53065.7167 EELEC = -485942.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 234161.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318133.7070 EKtot = 77947.7521 EPtot = -396081.4591 BOND = 1435.2060 ANGLE = 3668.8568 DIHED = 5369.2096 1-4 NB = 1791.0212 1-4 EEL = 24378.2746 VDWAALS = 52676.2533 EELEC = -485400.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 234162.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318132.6664 EKtot = 77850.0855 EPtot = -395982.7519 BOND = 1379.9592 ANGLE = 3680.9591 DIHED = 5392.6778 1-4 NB = 1787.6347 1-4 EEL = 24330.0765 VDWAALS = 52331.5329 EELEC = -484885.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 234163.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318132.8141 EKtot = 77788.2189 EPtot = -395921.0329 BOND = 1342.5112 ANGLE = 3704.4225 DIHED = 5373.1967 1-4 NB = 1785.5091 1-4 EEL = 24404.5771 VDWAALS = 52148.7372 EELEC = -484679.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 234164.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318132.5408 EKtot = 78168.5325 EPtot = -396301.0733 BOND = 1358.7032 ANGLE = 3771.4157 DIHED = 5374.9444 1-4 NB = 1772.4879 1-4 EEL = 24314.0562 VDWAALS = 52780.2177 EELEC = -485672.8984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8973E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 234165.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318132.5853 EKtot = 78095.1879 EPtot = -396227.7732 BOND = 1413.3658 ANGLE = 3718.6622 DIHED = 5340.4594 1-4 NB = 1782.0284 1-4 EEL = 24357.8534 VDWAALS = 52769.8115 EELEC = -485609.9539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 234166.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -318134.2300 EKtot = 78308.9549 EPtot = -396443.1850 BOND = 1352.2933 ANGLE = 3680.6659 DIHED = 5385.4737 1-4 NB = 1776.4272 1-4 EEL = 24442.1604 VDWAALS = 52763.2820 EELEC = -485843.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 234167.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318131.9805 EKtot = 78166.8670 EPtot = -396298.8475 BOND = 1416.5733 ANGLE = 3676.0528 DIHED = 5340.5917 1-4 NB = 1786.2412 1-4 EEL = 24362.8595 VDWAALS = 52594.8868 EELEC = -485476.0527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 234168.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318132.3903 EKtot = 78031.0540 EPtot = -396163.4443 BOND = 1449.7230 ANGLE = 3685.9794 DIHED = 5388.1392 1-4 NB = 1795.5298 1-4 EEL = 24371.2200 VDWAALS = 52131.8798 EELEC = -484985.9155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 234169.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318132.8214 EKtot = 77880.8436 EPtot = -396013.6651 BOND = 1396.0389 ANGLE = 3732.8209 DIHED = 5359.6616 1-4 NB = 1766.4112 1-4 EEL = 24319.1191 VDWAALS = 52198.0274 EELEC = -484785.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 234170.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318132.8606 EKtot = 78079.4508 EPtot = -396212.3114 BOND = 1370.9035 ANGLE = 3700.5398 DIHED = 5344.7265 1-4 NB = 1815.2444 1-4 EEL = 24412.3146 VDWAALS = 51956.0841 EELEC = -484812.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4052E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 234171.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318133.3004 EKtot = 78144.8056 EPtot = -396278.1059 BOND = 1359.3070 ANGLE = 3751.4626 DIHED = 5389.7259 1-4 NB = 1766.9906 1-4 EEL = 24372.4157 VDWAALS = 52543.1013 EELEC = -485461.1090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 234172.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318134.0004 EKtot = 78117.4835 EPtot = -396251.4839 BOND = 1409.2102 ANGLE = 3689.4644 DIHED = 5360.7213 1-4 NB = 1797.1599 1-4 EEL = 24379.1713 VDWAALS = 52016.7801 EELEC = -484903.9911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8634E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 234173.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318134.2862 EKtot = 78437.0520 EPtot = -396571.3382 BOND = 1457.5563 ANGLE = 3689.8721 DIHED = 5366.2848 1-4 NB = 1781.3750 1-4 EEL = 24372.1852 VDWAALS = 52360.9716 EELEC = -485599.5833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8872E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 234174.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318133.5247 EKtot = 77970.8616 EPtot = -396104.3863 BOND = 1387.4055 ANGLE = 3725.4154 DIHED = 5423.1778 1-4 NB = 1816.8145 1-4 EEL = 24394.6016 VDWAALS = 52122.2687 EELEC = -484974.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 234175.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318133.2476 EKtot = 78015.0599 EPtot = -396148.3075 BOND = 1406.0189 ANGLE = 3754.3409 DIHED = 5368.0704 1-4 NB = 1812.9535 1-4 EEL = 24398.3161 VDWAALS = 52189.9285 EELEC = -485077.9358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3588E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 234176.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318133.5511 EKtot = 78258.0506 EPtot = -396391.6017 BOND = 1355.0487 ANGLE = 3783.4271 DIHED = 5379.8404 1-4 NB = 1812.5396 1-4 EEL = 24355.3485 VDWAALS = 52937.2950 EELEC = -486015.1010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9552E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 234177.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318132.9796 EKtot = 78103.9731 EPtot = -396236.9527 BOND = 1366.2457 ANGLE = 3839.2446 DIHED = 5353.7774 1-4 NB = 1817.1796 1-4 EEL = 24343.0467 VDWAALS = 52524.1909 EELEC = -485480.6375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 234178.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318133.2669 EKtot = 78109.1085 EPtot = -396242.3754 BOND = 1379.6538 ANGLE = 3692.5209 DIHED = 5358.3715 1-4 NB = 1801.3335 1-4 EEL = 24410.1284 VDWAALS = 51902.9804 EELEC = -484787.3640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6128E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 234179.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318131.7494 EKtot = 78184.2236 EPtot = -396315.9730 BOND = 1403.0972 ANGLE = 3742.0572 DIHED = 5384.7555 1-4 NB = 1771.5595 1-4 EEL = 24400.8676 VDWAALS = 52584.7396 EELEC = -485603.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 234180.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -318131.8415 EKtot = 78365.5670 EPtot = -396497.4085 BOND = 1415.5231 ANGLE = 3736.6026 DIHED = 5377.8890 1-4 NB = 1778.2002 1-4 EEL = 24341.2638 VDWAALS = 52639.0243 EELEC = -485785.9116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 234181.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318133.0431 EKtot = 78165.2126 EPtot = -396298.2557 BOND = 1453.3392 ANGLE = 3749.1473 DIHED = 5403.7087 1-4 NB = 1749.0389 1-4 EEL = 24338.0391 VDWAALS = 52129.8041 EELEC = -485121.3331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 234182.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318135.4494 EKtot = 78038.4011 EPtot = -396173.8505 BOND = 1415.5942 ANGLE = 3690.1308 DIHED = 5386.7979 1-4 NB = 1806.9285 1-4 EEL = 24421.0999 VDWAALS = 52774.2538 EELEC = -485668.6556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 234183.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318134.4745 EKtot = 77985.3628 EPtot = -396119.8373 BOND = 1418.3718 ANGLE = 3720.0577 DIHED = 5350.6126 1-4 NB = 1792.0004 1-4 EEL = 24409.5461 VDWAALS = 52748.1373 EELEC = -485558.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 234184.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318132.7969 EKtot = 78244.5557 EPtot = -396377.3526 BOND = 1419.3387 ANGLE = 3738.5601 DIHED = 5349.5541 1-4 NB = 1774.0969 1-4 EEL = 24388.5419 VDWAALS = 52736.8926 EELEC = -485784.3370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 234185.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318131.9797 EKtot = 78108.4729 EPtot = -396240.4525 BOND = 1415.5772 ANGLE = 3723.2745 DIHED = 5371.4839 1-4 NB = 1789.5246 1-4 EEL = 24395.6993 VDWAALS = 52532.2403 EELEC = -485468.2523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 234186.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318131.0897 EKtot = 78029.7913 EPtot = -396160.8810 BOND = 1366.8137 ANGLE = 3715.0340 DIHED = 5357.7804 1-4 NB = 1787.2324 1-4 EEL = 24376.0832 VDWAALS = 51868.7594 EELEC = -484632.5839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 234187.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318134.0070 EKtot = 78016.8587 EPtot = -396150.8658 BOND = 1375.2689 ANGLE = 3707.2374 DIHED = 5349.3666 1-4 NB = 1789.3911 1-4 EEL = 24415.7227 VDWAALS = 52751.6179 EELEC = -485539.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2191E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 234188.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318134.0001 EKtot = 78184.3504 EPtot = -396318.3505 BOND = 1368.7687 ANGLE = 3749.7730 DIHED = 5342.1635 1-4 NB = 1788.9737 1-4 EEL = 24375.7964 VDWAALS = 52011.1275 EELEC = -484954.9534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 234189.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318134.0852 EKtot = 78129.7993 EPtot = -396263.8845 BOND = 1379.1136 ANGLE = 3703.7751 DIHED = 5368.4156 1-4 NB = 1790.4677 1-4 EEL = 24372.0384 VDWAALS = 52440.2703 EELEC = -485317.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6372E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 234190.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318132.6380 EKtot = 78198.4145 EPtot = -396331.0525 BOND = 1392.5835 ANGLE = 3722.9302 DIHED = 5390.3748 1-4 NB = 1779.4151 1-4 EEL = 24366.6857 VDWAALS = 52422.1360 EELEC = -485405.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 234191.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318133.7011 EKtot = 78278.6185 EPtot = -396412.3195 BOND = 1386.5717 ANGLE = 3701.2769 DIHED = 5386.0897 1-4 NB = 1791.2342 1-4 EEL = 24331.8558 VDWAALS = 52366.4796 EELEC = -485375.8275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 234192.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318131.2430 EKtot = 78052.7440 EPtot = -396183.9870 BOND = 1371.6063 ANGLE = 3775.4089 DIHED = 5349.0488 1-4 NB = 1808.5222 1-4 EEL = 24440.1339 VDWAALS = 52582.0151 EELEC = -485510.7223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6681E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 234193.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318132.5387 EKtot = 78142.5925 EPtot = -396275.1312 BOND = 1357.5310 ANGLE = 3760.0785 DIHED = 5378.7072 1-4 NB = 1785.7671 1-4 EEL = 24412.2453 VDWAALS = 52634.9256 EELEC = -485604.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9374E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 234194.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318131.8183 EKtot = 78171.5220 EPtot = -396303.3402 BOND = 1384.8640 ANGLE = 3782.1398 DIHED = 5443.0901 1-4 NB = 1784.8936 1-4 EEL = 24421.6053 VDWAALS = 52846.2679 EELEC = -485966.2009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5864E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 234195.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318132.7327 EKtot = 78093.6389 EPtot = -396226.3717 BOND = 1387.5082 ANGLE = 3752.7576 DIHED = 5364.6059 1-4 NB = 1804.6310 1-4 EEL = 24407.9812 VDWAALS = 52493.1612 EELEC = -485437.0167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 234196.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318130.8349 EKtot = 77975.9207 EPtot = -396106.7556 BOND = 1405.6594 ANGLE = 3755.1987 DIHED = 5375.7970 1-4 NB = 1766.9411 1-4 EEL = 24356.7634 VDWAALS = 52134.8673 EELEC = -484901.9826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 234197.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -318133.6758 EKtot = 78493.7276 EPtot = -396627.4034 BOND = 1344.7335 ANGLE = 3709.2829 DIHED = 5359.5773 1-4 NB = 1810.0742 1-4 EEL = 24377.9362 VDWAALS = 52223.7744 EELEC = -485452.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7409E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 234198.000 TEMP(K) = 300.62 PRESS = 0.0 Etot = -318130.8166 EKtot = 77859.2372 EPtot = -395990.0537 BOND = 1442.1330 ANGLE = 3693.7670 DIHED = 5384.1212 1-4 NB = 1796.3888 1-4 EEL = 24399.6313 VDWAALS = 52380.2892 EELEC = -485086.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 234199.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318131.0163 EKtot = 77953.2347 EPtot = -396084.2510 BOND = 1363.0347 ANGLE = 3786.5248 DIHED = 5345.2269 1-4 NB = 1803.4628 1-4 EEL = 24368.8502 VDWAALS = 52355.6626 EELEC = -485107.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 234200.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318133.3580 EKtot = 78040.1817 EPtot = -396173.5397 BOND = 1365.5515 ANGLE = 3756.1264 DIHED = 5369.7914 1-4 NB = 1819.0580 1-4 EEL = 24356.0318 VDWAALS = 52734.7970 EELEC = -485574.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3066E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 234201.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318132.4987 EKtot = 78225.5213 EPtot = -396358.0200 BOND = 1363.5920 ANGLE = 3751.0266 DIHED = 5383.0667 1-4 NB = 1808.6974 1-4 EEL = 24343.1208 VDWAALS = 52315.4843 EELEC = -485323.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9607E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 234202.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318131.5479 EKtot = 78179.1931 EPtot = -396310.7410 BOND = 1380.0799 ANGLE = 3754.0496 DIHED = 5416.9378 1-4 NB = 1820.2809 1-4 EEL = 24335.9846 VDWAALS = 52400.3250 EELEC = -485418.3988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 234203.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318130.9819 EKtot = 78203.7573 EPtot = -396334.7391 BOND = 1411.5128 ANGLE = 3822.2874 DIHED = 5420.1228 1-4 NB = 1791.6171 1-4 EEL = 24368.9051 VDWAALS = 52365.9011 EELEC = -485515.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1999E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 234204.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318129.7379 EKtot = 77882.7425 EPtot = -396012.4803 BOND = 1373.5976 ANGLE = 3770.3371 DIHED = 5393.2979 1-4 NB = 1805.1043 1-4 EEL = 24390.5018 VDWAALS = 52498.8262 EELEC = -485244.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 234205.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318133.0995 EKtot = 78245.3670 EPtot = -396378.4665 BOND = 1378.4219 ANGLE = 3723.4229 DIHED = 5422.2137 1-4 NB = 1819.9618 1-4 EEL = 24396.3830 VDWAALS = 52588.6239 EELEC = -485707.4938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 234206.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -318134.0195 EKtot = 78688.0839 EPtot = -396822.1034 BOND = 1373.8690 ANGLE = 3727.1772 DIHED = 5385.8432 1-4 NB = 1808.8195 1-4 EEL = 24357.7494 VDWAALS = 52225.7858 EELEC = -485701.3475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3768E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 234207.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318133.1542 EKtot = 78236.7950 EPtot = -396369.9492 BOND = 1414.6701 ANGLE = 3758.9701 DIHED = 5365.5885 1-4 NB = 1771.9398 1-4 EEL = 24271.0346 VDWAALS = 52895.6546 EELEC = -485847.8069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7080E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 234208.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318131.8094 EKtot = 78160.2782 EPtot = -396292.0876 BOND = 1377.2583 ANGLE = 3750.7079 DIHED = 5325.4435 1-4 NB = 1787.1130 1-4 EEL = 24402.8629 VDWAALS = 52298.0273 EELEC = -485233.5007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 234209.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318134.9224 EKtot = 78099.7629 EPtot = -396234.6853 BOND = 1369.8823 ANGLE = 3725.0576 DIHED = 5410.9149 1-4 NB = 1821.6281 1-4 EEL = 24461.2738 VDWAALS = 52882.5244 EELEC = -485905.9663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 234210.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318130.5239 EKtot = 78289.0021 EPtot = -396419.5260 BOND = 1368.6689 ANGLE = 3754.5606 DIHED = 5384.5900 1-4 NB = 1823.9300 1-4 EEL = 24396.1102 VDWAALS = 52755.3026 EELEC = -485902.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 234211.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318132.9939 EKtot = 78259.9631 EPtot = -396392.9570 BOND = 1427.8738 ANGLE = 3791.4293 DIHED = 5394.0541 1-4 NB = 1749.4070 1-4 EEL = 24285.3692 VDWAALS = 52724.1530 EELEC = -485765.2434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4069E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 234212.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318133.1829 EKtot = 78268.3559 EPtot = -396401.5387 BOND = 1368.1912 ANGLE = 3735.5673 DIHED = 5350.0088 1-4 NB = 1799.8547 1-4 EEL = 24408.7680 VDWAALS = 52495.1134 EELEC = -485559.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 234213.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318132.2899 EKtot = 78040.3316 EPtot = -396172.6215 BOND = 1433.7767 ANGLE = 3703.2360 DIHED = 5387.8438 1-4 NB = 1791.3466 1-4 EEL = 24379.8139 VDWAALS = 53084.7240 EELEC = -485953.3624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2925E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 234214.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318134.2963 EKtot = 78266.9141 EPtot = -396401.2105 BOND = 1405.5790 ANGLE = 3717.0951 DIHED = 5413.0087 1-4 NB = 1789.9263 1-4 EEL = 24326.7961 VDWAALS = 52710.9221 EELEC = -485764.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2265E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 234215.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318135.0089 EKtot = 78273.3716 EPtot = -396408.3805 BOND = 1400.8323 ANGLE = 3765.7071 DIHED = 5388.7005 1-4 NB = 1772.8165 1-4 EEL = 24354.5682 VDWAALS = 52325.7641 EELEC = -485416.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 234216.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318132.0742 EKtot = 77909.9518 EPtot = -396042.0260 BOND = 1415.2976 ANGLE = 3733.3281 DIHED = 5366.4322 1-4 NB = 1816.5250 1-4 EEL = 24395.9257 VDWAALS = 51996.7843 EELEC = -484766.3188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 234217.000 TEMP(K) = 300.32 PRESS = 0.0 Etot = -318132.2037 EKtot = 77780.5891 EPtot = -395912.7928 BOND = 1384.3586 ANGLE = 3748.9143 DIHED = 5377.6144 1-4 NB = 1784.6861 1-4 EEL = 24379.9167 VDWAALS = 52454.4267 EELEC = -485042.7096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 234218.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318131.9894 EKtot = 78069.5120 EPtot = -396201.5014 BOND = 1382.2336 ANGLE = 3733.8378 DIHED = 5364.4592 1-4 NB = 1795.4796 1-4 EEL = 24425.9758 VDWAALS = 51871.6954 EELEC = -484775.1829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 234219.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318133.0402 EKtot = 78226.5598 EPtot = -396359.6000 BOND = 1404.5375 ANGLE = 3743.3502 DIHED = 5348.3143 1-4 NB = 1794.5961 1-4 EEL = 24395.1965 VDWAALS = 52145.2535 EELEC = -485190.8481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 234220.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318134.0377 EKtot = 78264.8041 EPtot = -396398.8417 BOND = 1423.3893 ANGLE = 3801.5060 DIHED = 5370.8150 1-4 NB = 1747.4389 1-4 EEL = 24388.5392 VDWAALS = 52578.5560 EELEC = -485709.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 234221.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318134.1182 EKtot = 78266.0129 EPtot = -396400.1311 BOND = 1423.1404 ANGLE = 3702.8748 DIHED = 5351.5142 1-4 NB = 1756.5826 1-4 EEL = 24356.5332 VDWAALS = 52425.9287 EELEC = -485416.7050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5688E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 234222.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318132.3193 EKtot = 78084.5097 EPtot = -396216.8290 BOND = 1393.3489 ANGLE = 3734.4483 DIHED = 5349.4405 1-4 NB = 1821.1769 1-4 EEL = 24351.5003 VDWAALS = 52276.3847 EELEC = -485143.1287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 234223.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318131.8300 EKtot = 78411.1157 EPtot = -396542.9457 BOND = 1392.0433 ANGLE = 3693.0069 DIHED = 5372.2770 1-4 NB = 1763.9586 1-4 EEL = 24387.1430 VDWAALS = 52180.1194 EELEC = -485331.4941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 234224.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318132.8969 EKtot = 78110.0667 EPtot = -396242.9636 BOND = 1362.7622 ANGLE = 3632.6638 DIHED = 5336.7204 1-4 NB = 1790.5954 1-4 EEL = 24376.7497 VDWAALS = 52140.1926 EELEC = -484882.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 234225.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318133.2461 EKtot = 78197.2720 EPtot = -396330.5181 BOND = 1397.2605 ANGLE = 3646.1826 DIHED = 5347.1122 1-4 NB = 1786.8622 1-4 EEL = 24383.8346 VDWAALS = 52874.5195 EELEC = -485766.2897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8998E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 234226.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318133.8183 EKtot = 78017.8941 EPtot = -396151.7124 BOND = 1360.7895 ANGLE = 3727.9116 DIHED = 5378.4012 1-4 NB = 1779.8873 1-4 EEL = 24351.3419 VDWAALS = 52574.9969 EELEC = -485325.0408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 234227.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318131.3189 EKtot = 77890.9997 EPtot = -396022.3186 BOND = 1399.6784 ANGLE = 3643.1812 DIHED = 5383.1004 1-4 NB = 1798.2857 1-4 EEL = 24399.2494 VDWAALS = 52845.9179 EELEC = -485491.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9404E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 234228.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318132.8936 EKtot = 78111.9312 EPtot = -396244.8249 BOND = 1402.3595 ANGLE = 3622.9608 DIHED = 5384.5178 1-4 NB = 1786.9425 1-4 EEL = 24341.9726 VDWAALS = 52202.8151 EELEC = -484986.3930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8397E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 234229.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318133.3682 EKtot = 78106.9109 EPtot = -396240.2791 BOND = 1373.4707 ANGLE = 3664.0600 DIHED = 5378.9846 1-4 NB = 1792.5264 1-4 EEL = 24369.8332 VDWAALS = 52462.3547 EELEC = -485281.5088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 234230.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318133.4961 EKtot = 78184.3541 EPtot = -396317.8502 BOND = 1428.3773 ANGLE = 3675.0477 DIHED = 5337.2710 1-4 NB = 1790.4400 1-4 EEL = 24341.5661 VDWAALS = 51805.8218 EELEC = -484696.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 234231.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -318132.6380 EKtot = 77850.9925 EPtot = -395983.6305 BOND = 1403.3289 ANGLE = 3717.0044 DIHED = 5371.9487 1-4 NB = 1775.2293 1-4 EEL = 24336.3437 VDWAALS = 52755.2089 EELEC = -485342.6943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 234232.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318132.9304 EKtot = 78206.1378 EPtot = -396339.0682 BOND = 1404.6781 ANGLE = 3636.2364 DIHED = 5352.4423 1-4 NB = 1791.3158 1-4 EEL = 24420.9247 VDWAALS = 52604.1098 EELEC = -485548.7753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8601E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 234233.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318132.9157 EKtot = 77984.8782 EPtot = -396117.7938 BOND = 1363.7957 ANGLE = 3694.9996 DIHED = 5343.6669 1-4 NB = 1793.3061 1-4 EEL = 24354.8477 VDWAALS = 53107.6497 EELEC = -485776.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 234234.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318132.8670 EKtot = 78129.2778 EPtot = -396262.1448 BOND = 1372.0615 ANGLE = 3676.4875 DIHED = 5343.8691 1-4 NB = 1796.6820 1-4 EEL = 24343.2059 VDWAALS = 52562.3672 EELEC = -485356.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 234235.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318133.1619 EKtot = 78140.7216 EPtot = -396273.8836 BOND = 1389.2849 ANGLE = 3680.1747 DIHED = 5336.9643 1-4 NB = 1772.6235 1-4 EEL = 24300.6569 VDWAALS = 52817.1226 EELEC = -485570.7104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 234236.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -318133.9667 EKtot = 78424.6707 EPtot = -396558.6374 BOND = 1370.9543 ANGLE = 3703.5864 DIHED = 5385.7046 1-4 NB = 1780.9930 1-4 EEL = 24354.2484 VDWAALS = 52143.0480 EELEC = -485297.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 234237.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318132.1180 EKtot = 78165.8663 EPtot = -396297.9843 BOND = 1390.0232 ANGLE = 3778.1312 DIHED = 5376.4106 1-4 NB = 1797.3569 1-4 EEL = 24354.6836 VDWAALS = 52464.5592 EELEC = -485459.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 234238.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318134.1003 EKtot = 78381.3691 EPtot = -396515.4694 BOND = 1421.6178 ANGLE = 3642.8174 DIHED = 5349.2536 1-4 NB = 1775.5436 1-4 EEL = 24378.1563 VDWAALS = 52429.5986 EELEC = -485512.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 234239.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318131.7134 EKtot = 78035.9565 EPtot = -396167.6699 BOND = 1358.4170 ANGLE = 3702.2361 DIHED = 5358.7590 1-4 NB = 1814.5709 1-4 EEL = 24334.1292 VDWAALS = 52115.9708 EELEC = -484851.7529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 234240.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -318132.8270 EKtot = 78250.6999 EPtot = -396383.5269 BOND = 1355.8577 ANGLE = 3679.1784 DIHED = 5378.6599 1-4 NB = 1766.4122 1-4 EEL = 24367.4584 VDWAALS = 52939.6717 EELEC = -485870.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5816E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 234241.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318131.2237 EKtot = 78261.0636 EPtot = -396392.2873 BOND = 1354.3241 ANGLE = 3705.2690 DIHED = 5406.2074 1-4 NB = 1767.7943 1-4 EEL = 24305.1387 VDWAALS = 52696.7462 EELEC = -485627.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 234242.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318133.5747 EKtot = 78317.8263 EPtot = -396451.4009 BOND = 1382.5394 ANGLE = 3668.5862 DIHED = 5372.3577 1-4 NB = 1763.1820 1-4 EEL = 24262.5420 VDWAALS = 52015.8396 EELEC = -484916.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5259E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 234243.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318132.8525 EKtot = 78101.9748 EPtot = -396234.8273 BOND = 1380.3807 ANGLE = 3731.6109 DIHED = 5384.7392 1-4 NB = 1764.0712 1-4 EEL = 24322.7189 VDWAALS = 52750.8147 EELEC = -485569.1630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 234244.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318134.1897 EKtot = 78072.0702 EPtot = -396206.2598 BOND = 1421.9884 ANGLE = 3759.0053 DIHED = 5374.5077 1-4 NB = 1764.8215 1-4 EEL = 24326.2854 VDWAALS = 52494.5812 EELEC = -485347.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 234245.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -318132.8231 EKtot = 78377.0742 EPtot = -396509.8973 BOND = 1350.5524 ANGLE = 3694.7653 DIHED = 5421.0298 1-4 NB = 1784.6313 1-4 EEL = 24314.0676 VDWAALS = 52449.7637 EELEC = -485524.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1960E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 234246.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318132.3635 EKtot = 78084.6789 EPtot = -396217.0424 BOND = 1417.4130 ANGLE = 3645.8901 DIHED = 5369.8478 1-4 NB = 1789.0381 1-4 EEL = 24353.1037 VDWAALS = 52385.2097 EELEC = -485177.5449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 234247.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318134.1199 EKtot = 78109.4440 EPtot = -396243.5639 BOND = 1391.5457 ANGLE = 3676.3395 DIHED = 5337.8230 1-4 NB = 1799.3551 1-4 EEL = 24354.0532 VDWAALS = 52447.3369 EELEC = -485250.0173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3149E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 234248.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318132.1512 EKtot = 78115.6968 EPtot = -396247.8480 BOND = 1355.0883 ANGLE = 3702.0231 DIHED = 5315.7763 1-4 NB = 1767.4877 1-4 EEL = 24368.8144 VDWAALS = 52453.6605 EELEC = -485210.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 234249.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318132.0415 EKtot = 78048.4480 EPtot = -396180.4895 BOND = 1405.8562 ANGLE = 3740.5609 DIHED = 5386.8470 1-4 NB = 1771.2616 1-4 EEL = 24312.8056 VDWAALS = 52075.2928 EELEC = -484873.1137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9427E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 234250.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318131.9252 EKtot = 78285.7955 EPtot = -396417.7206 BOND = 1398.0843 ANGLE = 3652.7006 DIHED = 5377.4653 1-4 NB = 1814.9745 1-4 EEL = 24387.8160 VDWAALS = 52750.6229 EELEC = -485799.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 234251.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318132.8356 EKtot = 78070.2699 EPtot = -396203.1055 BOND = 1389.9993 ANGLE = 3750.2389 DIHED = 5373.6316 1-4 NB = 1771.9260 1-4 EEL = 24333.7766 VDWAALS = 52637.8182 EELEC = -485460.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6165E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 234252.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318132.6900 EKtot = 77993.7812 EPtot = -396126.4712 BOND = 1386.2980 ANGLE = 3749.2634 DIHED = 5335.8581 1-4 NB = 1761.0239 1-4 EEL = 24367.1804 VDWAALS = 52726.4723 EELEC = -485452.5673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 234253.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318134.3921 EKtot = 78073.8712 EPtot = -396208.2634 BOND = 1377.8781 ANGLE = 3754.2282 DIHED = 5353.0701 1-4 NB = 1770.3776 1-4 EEL = 24369.0555 VDWAALS = 52571.1302 EELEC = -485404.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 234254.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318132.8514 EKtot = 78085.6076 EPtot = -396218.4590 BOND = 1359.4858 ANGLE = 3698.7933 DIHED = 5364.2111 1-4 NB = 1793.7094 1-4 EEL = 24382.7403 VDWAALS = 52920.8584 EELEC = -485738.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 234255.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318133.2733 EKtot = 78011.4797 EPtot = -396144.7530 BOND = 1368.8170 ANGLE = 3652.0461 DIHED = 5335.7071 1-4 NB = 1761.8116 1-4 EEL = 24365.4987 VDWAALS = 52829.4558 EELEC = -485458.0891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 234256.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318132.4403 EKtot = 77979.1210 EPtot = -396111.5613 BOND = 1410.3381 ANGLE = 3675.7633 DIHED = 5330.5500 1-4 NB = 1804.0092 1-4 EEL = 24385.4393 VDWAALS = 52309.1945 EELEC = -485026.8557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6296E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 234257.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318132.7133 EKtot = 78065.9730 EPtot = -396198.6863 BOND = 1402.4415 ANGLE = 3667.7782 DIHED = 5354.0901 1-4 NB = 1802.6217 1-4 EEL = 24334.7150 VDWAALS = 51977.6576 EELEC = -484737.9904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8723E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 234258.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318133.8209 EKtot = 77788.7742 EPtot = -395922.5950 BOND = 1366.7470 ANGLE = 3682.6993 DIHED = 5390.7875 1-4 NB = 1772.1712 1-4 EEL = 24337.6916 VDWAALS = 51903.8481 EELEC = -484376.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9662E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 234259.000 TEMP(K) = 301.39 PRESS = 0.0 Etot = -318133.5204 EKtot = 78056.9766 EPtot = -396190.4970 BOND = 1375.2096 ANGLE = 3710.6007 DIHED = 5382.0586 1-4 NB = 1792.7742 1-4 EEL = 24370.7665 VDWAALS = 52132.4640 EELEC = -484954.3708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5512E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 234260.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318132.5773 EKtot = 78074.3243 EPtot = -396206.9016 BOND = 1365.4516 ANGLE = 3700.9237 DIHED = 5358.4980 1-4 NB = 1776.8187 1-4 EEL = 24356.2761 VDWAALS = 52968.3310 EELEC = -485733.2008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2359E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 234261.000 TEMP(K) = 299.89 PRESS = 0.0 Etot = -318132.9579 EKtot = 77669.7713 EPtot = -395802.7292 BOND = 1376.1123 ANGLE = 3704.6702 DIHED = 5370.5313 1-4 NB = 1767.4652 1-4 EEL = 24348.8647 VDWAALS = 52567.1861 EELEC = -484937.5589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 234262.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318132.8613 EKtot = 77916.2549 EPtot = -396049.1162 BOND = 1397.1780 ANGLE = 3798.3861 DIHED = 5328.3634 1-4 NB = 1776.2960 1-4 EEL = 24328.9175 VDWAALS = 52573.6358 EELEC = -485251.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 234263.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318134.0536 EKtot = 78357.9904 EPtot = -396492.0440 BOND = 1439.6015 ANGLE = 3731.3958 DIHED = 5328.2314 1-4 NB = 1772.6821 1-4 EEL = 24339.5042 VDWAALS = 52567.6694 EELEC = -485671.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 234264.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318133.2931 EKtot = 78182.4058 EPtot = -396315.6990 BOND = 1355.2276 ANGLE = 3808.8922 DIHED = 5386.0994 1-4 NB = 1801.2446 1-4 EEL = 24386.8873 VDWAALS = 52340.0629 EELEC = -485394.1129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 234265.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318132.9742 EKtot = 77930.4993 EPtot = -396063.4735 BOND = 1408.9282 ANGLE = 3753.5822 DIHED = 5387.8568 1-4 NB = 1760.8741 1-4 EEL = 24360.4405 VDWAALS = 52704.6324 EELEC = -485439.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 234266.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318132.4101 EKtot = 78046.8979 EPtot = -396179.3080 BOND = 1408.3743 ANGLE = 3691.4176 DIHED = 5387.5405 1-4 NB = 1805.7828 1-4 EEL = 24380.8834 VDWAALS = 52734.9818 EELEC = -485588.2885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 234267.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318132.8336 EKtot = 78134.7417 EPtot = -396267.5753 BOND = 1380.4956 ANGLE = 3726.0935 DIHED = 5353.4997 1-4 NB = 1782.7143 1-4 EEL = 24390.3153 VDWAALS = 52791.8104 EELEC = -485692.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7120E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 234268.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318134.2146 EKtot = 78037.7301 EPtot = -396171.9447 BOND = 1390.2779 ANGLE = 3672.3442 DIHED = 5310.9637 1-4 NB = 1800.3783 1-4 EEL = 24380.8856 VDWAALS = 52661.6611 EELEC = -485388.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 234269.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318135.2632 EKtot = 78112.7539 EPtot = -396248.0171 BOND = 1356.1406 ANGLE = 3644.7112 DIHED = 5334.2916 1-4 NB = 1803.3499 1-4 EEL = 24401.8479 VDWAALS = 52223.9150 EELEC = -485012.2733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 234270.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318133.8322 EKtot = 78011.0020 EPtot = -396144.8342 BOND = 1420.4300 ANGLE = 3718.2630 DIHED = 5326.3898 1-4 NB = 1814.2114 1-4 EEL = 24389.4122 VDWAALS = 52271.7775 EELEC = -485085.3182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2025E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 234271.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318132.2648 EKtot = 78115.4018 EPtot = -396247.6666 BOND = 1426.9352 ANGLE = 3743.4861 DIHED = 5331.4023 1-4 NB = 1781.1845 1-4 EEL = 24317.3065 VDWAALS = 53017.9570 EELEC = -485865.9382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 234272.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318133.7714 EKtot = 77873.7821 EPtot = -396007.5535 BOND = 1403.5527 ANGLE = 3668.4109 DIHED = 5347.1301 1-4 NB = 1773.7830 1-4 EEL = 24338.5119 VDWAALS = 52332.7669 EELEC = -484871.7091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5753E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 234273.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318132.9207 EKtot = 78129.0176 EPtot = -396261.9382 BOND = 1431.9062 ANGLE = 3685.2626 DIHED = 5341.2466 1-4 NB = 1803.6643 1-4 EEL = 24383.8784 VDWAALS = 52631.5596 EELEC = -485539.4559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 234274.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318133.3838 EKtot = 78165.8743 EPtot = -396299.2581 BOND = 1400.4268 ANGLE = 3658.8042 DIHED = 5311.4531 1-4 NB = 1795.4062 1-4 EEL = 24318.0230 VDWAALS = 52623.9310 EELEC = -485407.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 234275.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318134.1209 EKtot = 78154.0602 EPtot = -396288.1811 BOND = 1389.2312 ANGLE = 3649.0801 DIHED = 5371.2831 1-4 NB = 1793.6752 1-4 EEL = 24357.2268 VDWAALS = 52357.4455 EELEC = -485206.1230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1954E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 234276.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318132.4608 EKtot = 78104.1405 EPtot = -396236.6013 BOND = 1398.5448 ANGLE = 3744.0001 DIHED = 5384.1243 1-4 NB = 1754.2269 1-4 EEL = 24370.5291 VDWAALS = 52368.4465 EELEC = -485256.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6927E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 234277.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318134.1835 EKtot = 78066.7430 EPtot = -396200.9265 BOND = 1402.3374 ANGLE = 3757.7194 DIHED = 5353.2489 1-4 NB = 1768.3770 1-4 EEL = 24346.9810 VDWAALS = 52210.2187 EELEC = -485039.8088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 234278.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318133.8870 EKtot = 77901.6968 EPtot = -396035.5839 BOND = 1384.4735 ANGLE = 3655.4881 DIHED = 5360.5752 1-4 NB = 1790.7284 1-4 EEL = 24393.1890 VDWAALS = 52653.2700 EELEC = -485273.3080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 234279.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318132.9296 EKtot = 78374.1425 EPtot = -396507.0722 BOND = 1370.7199 ANGLE = 3698.1004 DIHED = 5372.5803 1-4 NB = 1794.3196 1-4 EEL = 24337.2847 VDWAALS = 52735.5258 EELEC = -485815.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6807E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 234280.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318133.3898 EKtot = 78112.4874 EPtot = -396245.8771 BOND = 1357.8111 ANGLE = 3681.4736 DIHED = 5403.6755 1-4 NB = 1795.1550 1-4 EEL = 24400.4460 VDWAALS = 52458.5621 EELEC = -485343.0004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5538E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 234281.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318134.0317 EKtot = 77919.3325 EPtot = -396053.3643 BOND = 1345.7379 ANGLE = 3635.2544 DIHED = 5362.9502 1-4 NB = 1787.8240 1-4 EEL = 24378.4441 VDWAALS = 52147.6659 EELEC = -484711.2408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4267E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 234282.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318133.4768 EKtot = 78315.9744 EPtot = -396449.4512 BOND = 1361.1017 ANGLE = 3641.7037 DIHED = 5340.8874 1-4 NB = 1790.0209 1-4 EEL = 24429.3656 VDWAALS = 52653.3505 EELEC = -485665.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 234283.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318132.7922 EKtot = 77976.1382 EPtot = -396108.9303 BOND = 1333.8741 ANGLE = 3727.2498 DIHED = 5359.2643 1-4 NB = 1783.4177 1-4 EEL = 24344.5703 VDWAALS = 52712.8266 EELEC = -485370.1333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 234284.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -318133.2944 EKtot = 78465.5213 EPtot = -396598.8157 BOND = 1395.7387 ANGLE = 3598.5645 DIHED = 5401.2999 1-4 NB = 1785.2367 1-4 EEL = 24297.6405 VDWAALS = 52399.5945 EELEC = -485476.8905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7256E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 234285.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318133.3817 EKtot = 78105.7077 EPtot = -396239.0894 BOND = 1375.0997 ANGLE = 3638.9746 DIHED = 5347.5616 1-4 NB = 1797.4584 1-4 EEL = 24381.0645 VDWAALS = 52747.9687 EELEC = -485527.2170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6657E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 234286.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318132.6530 EKtot = 78048.4929 EPtot = -396181.1459 BOND = 1358.5235 ANGLE = 3632.8647 DIHED = 5366.9359 1-4 NB = 1794.5139 1-4 EEL = 24409.7336 VDWAALS = 52543.8559 EELEC = -485287.5733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 234287.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318132.8044 EKtot = 78024.6197 EPtot = -396157.4240 BOND = 1386.3741 ANGLE = 3666.2109 DIHED = 5349.0806 1-4 NB = 1790.3739 1-4 EEL = 24448.7073 VDWAALS = 52780.8195 EELEC = -485578.9904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 234288.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318132.0545 EKtot = 78220.5741 EPtot = -396352.6286 BOND = 1357.3038 ANGLE = 3706.1849 DIHED = 5388.7093 1-4 NB = 1781.9055 1-4 EEL = 24374.4447 VDWAALS = 52710.9419 EELEC = -485672.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 234289.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318133.9773 EKtot = 78192.4152 EPtot = -396326.3925 BOND = 1332.4754 ANGLE = 3669.6617 DIHED = 5413.4338 1-4 NB = 1809.6065 1-4 EEL = 24341.5000 VDWAALS = 52270.3437 EELEC = -485163.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 234290.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318133.8026 EKtot = 77916.0070 EPtot = -396049.8096 BOND = 1367.3080 ANGLE = 3661.7740 DIHED = 5377.2683 1-4 NB = 1798.6613 1-4 EEL = 24450.7710 VDWAALS = 52212.1898 EELEC = -484917.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 234291.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318132.9068 EKtot = 78184.6227 EPtot = -396317.5295 BOND = 1401.9478 ANGLE = 3703.3499 DIHED = 5393.3870 1-4 NB = 1793.9387 1-4 EEL = 24339.7293 VDWAALS = 52716.4585 EELEC = -485666.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 234292.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318133.3684 EKtot = 78099.6402 EPtot = -396233.0086 BOND = 1358.4304 ANGLE = 3726.1408 DIHED = 5384.9784 1-4 NB = 1801.0612 1-4 EEL = 24277.5819 VDWAALS = 52127.8471 EELEC = -484909.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9249E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 234293.000 TEMP(K) = 300.48 PRESS = 0.0 Etot = -318131.9311 EKtot = 77822.2256 EPtot = -395954.1566 BOND = 1435.2872 ANGLE = 3737.9174 DIHED = 5396.2683 1-4 NB = 1783.8172 1-4 EEL = 24367.3780 VDWAALS = 52297.7139 EELEC = -484972.5387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3602E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 234294.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318130.3965 EKtot = 77995.1193 EPtot = -396125.5158 BOND = 1372.8071 ANGLE = 3711.7372 DIHED = 5395.7167 1-4 NB = 1788.4487 1-4 EEL = 24333.8208 VDWAALS = 52442.5468 EELEC = -485170.5930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 234295.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318131.7850 EKtot = 77897.1078 EPtot = -396028.8928 BOND = 1372.3648 ANGLE = 3691.3164 DIHED = 5387.6653 1-4 NB = 1776.9400 1-4 EEL = 24332.2264 VDWAALS = 52596.0438 EELEC = -485185.4495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 234296.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318133.3776 EKtot = 78342.2388 EPtot = -396475.6164 BOND = 1377.2841 ANGLE = 3666.4699 DIHED = 5398.2017 1-4 NB = 1770.9674 1-4 EEL = 24377.6625 VDWAALS = 52609.7928 EELEC = -485675.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 234297.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318133.8685 EKtot = 78470.1184 EPtot = -396603.9869 BOND = 1372.3068 ANGLE = 3601.3065 DIHED = 5391.6638 1-4 NB = 1769.1754 1-4 EEL = 24444.8904 VDWAALS = 53090.3244 EELEC = -486273.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5806E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 234298.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318132.2304 EKtot = 78104.7426 EPtot = -396236.9730 BOND = 1368.7229 ANGLE = 3770.7905 DIHED = 5374.5707 1-4 NB = 1797.9397 1-4 EEL = 24378.6302 VDWAALS = 52746.7279 EELEC = -485674.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 234299.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318133.4279 EKtot = 77984.6340 EPtot = -396118.0619 BOND = 1417.6520 ANGLE = 3639.9025 DIHED = 5397.1889 1-4 NB = 1817.5684 1-4 EEL = 24370.0596 VDWAALS = 52168.9700 EELEC = -484929.4032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 234300.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318132.8278 EKtot = 78355.1538 EPtot = -396487.9816 BOND = 1400.1103 ANGLE = 3674.4036 DIHED = 5398.9467 1-4 NB = 1767.8631 1-4 EEL = 24410.6850 VDWAALS = 52582.7140 EELEC = -485722.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 234301.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318132.4529 EKtot = 77950.9332 EPtot = -396083.3861 BOND = 1388.0660 ANGLE = 3771.5633 DIHED = 5354.8046 1-4 NB = 1789.2887 1-4 EEL = 24353.9418 VDWAALS = 52709.5835 EELEC = -485450.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 234302.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318131.8093 EKtot = 78221.3427 EPtot = -396353.1520 BOND = 1399.3185 ANGLE = 3721.4089 DIHED = 5369.3342 1-4 NB = 1809.4539 1-4 EEL = 24369.4895 VDWAALS = 52503.5547 EELEC = -485525.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7893E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 234303.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -318132.9895 EKtot = 78501.4882 EPtot = -396634.4777 BOND = 1378.7958 ANGLE = 3723.8695 DIHED = 5403.5551 1-4 NB = 1776.9082 1-4 EEL = 24395.6182 VDWAALS = 52849.4303 EELEC = -486162.6547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 234304.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318131.6929 EKtot = 78074.6299 EPtot = -396206.3228 BOND = 1372.0461 ANGLE = 3649.7616 DIHED = 5363.5970 1-4 NB = 1809.7610 1-4 EEL = 24394.5466 VDWAALS = 53105.6701 EELEC = -485901.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 234305.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318132.3644 EKtot = 78148.7828 EPtot = -396281.1472 BOND = 1368.6574 ANGLE = 3704.9256 DIHED = 5357.7161 1-4 NB = 1812.7700 1-4 EEL = 24378.7320 VDWAALS = 52396.3299 EELEC = -485300.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4235E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 234306.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318132.4005 EKtot = 78117.3971 EPtot = -396249.7976 BOND = 1388.4823 ANGLE = 3738.4603 DIHED = 5384.5619 1-4 NB = 1772.1414 1-4 EEL = 24314.3407 VDWAALS = 52803.3536 EELEC = -485651.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 234307.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318132.5951 EKtot = 78138.5668 EPtot = -396271.1618 BOND = 1407.5882 ANGLE = 3706.2701 DIHED = 5394.6633 1-4 NB = 1800.3108 1-4 EEL = 24407.5759 VDWAALS = 52664.0727 EELEC = -485651.6430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 234308.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318132.1014 EKtot = 78089.1178 EPtot = -396221.2192 BOND = 1395.4008 ANGLE = 3739.9621 DIHED = 5362.7856 1-4 NB = 1781.9720 1-4 EEL = 24334.8410 VDWAALS = 52192.4026 EELEC = -485028.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3649E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 234309.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318133.4411 EKtot = 78102.0749 EPtot = -396235.5160 BOND = 1399.5895 ANGLE = 3732.4554 DIHED = 5350.0683 1-4 NB = 1775.1385 1-4 EEL = 24338.6609 VDWAALS = 52582.1806 EELEC = -485413.6093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1354E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 234310.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318133.4184 EKtot = 77998.2514 EPtot = -396131.6698 BOND = 1380.6277 ANGLE = 3781.9035 DIHED = 5387.6017 1-4 NB = 1781.7348 1-4 EEL = 24410.1030 VDWAALS = 52259.8099 EELEC = -485133.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1318E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 234311.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318133.1259 EKtot = 78278.6988 EPtot = -396411.8247 BOND = 1340.0641 ANGLE = 3748.7473 DIHED = 5418.3089 1-4 NB = 1783.9350 1-4 EEL = 24347.6267 VDWAALS = 52510.9120 EELEC = -485561.4188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9109E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 234312.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -318133.5060 EKtot = 78292.3150 EPtot = -396425.8209 BOND = 1426.4134 ANGLE = 3699.0041 DIHED = 5389.0988 1-4 NB = 1801.0625 1-4 EEL = 24370.7878 VDWAALS = 52568.0736 EELEC = -485680.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2907E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 234313.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318133.3807 EKtot = 78142.6847 EPtot = -396276.0654 BOND = 1384.9668 ANGLE = 3741.9592 DIHED = 5343.6763 1-4 NB = 1793.4916 1-4 EEL = 24397.1755 VDWAALS = 52473.7190 EELEC = -485411.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 234314.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318132.1739 EKtot = 78155.5738 EPtot = -396287.7477 BOND = 1395.4032 ANGLE = 3722.2560 DIHED = 5411.3416 1-4 NB = 1801.0497 1-4 EEL = 24431.6603 VDWAALS = 52727.6607 EELEC = -485777.1192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 234315.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318133.2116 EKtot = 77915.7647 EPtot = -396048.9763 BOND = 1413.6162 ANGLE = 3763.6100 DIHED = 5396.2404 1-4 NB = 1777.4180 1-4 EEL = 24263.3796 VDWAALS = 52621.4144 EELEC = -485284.6549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 234316.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318133.3301 EKtot = 78453.6640 EPtot = -396586.9940 BOND = 1363.7273 ANGLE = 3694.9257 DIHED = 5384.2399 1-4 NB = 1797.4371 1-4 EEL = 24476.2484 VDWAALS = 52576.8334 EELEC = -485880.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8992E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 234317.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318132.5835 EKtot = 78116.7164 EPtot = -396249.2999 BOND = 1435.7178 ANGLE = 3590.7988 DIHED = 5391.5135 1-4 NB = 1762.2517 1-4 EEL = 24328.3302 VDWAALS = 52180.1789 EELEC = -484938.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1316E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 234318.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318132.3098 EKtot = 78131.1552 EPtot = -396263.4650 BOND = 1399.1842 ANGLE = 3698.5546 DIHED = 5325.2977 1-4 NB = 1822.6427 1-4 EEL = 24366.3256 VDWAALS = 52264.5587 EELEC = -485140.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 234319.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318134.1073 EKtot = 78092.4399 EPtot = -396226.5472 BOND = 1387.5586 ANGLE = 3644.0620 DIHED = 5384.7165 1-4 NB = 1795.8497 1-4 EEL = 24358.8299 VDWAALS = 52298.5598 EELEC = -485096.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3394E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 234320.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318132.1174 EKtot = 78106.4619 EPtot = -396238.5793 BOND = 1376.0952 ANGLE = 3725.2779 DIHED = 5361.5291 1-4 NB = 1807.4039 1-4 EEL = 24344.8285 VDWAALS = 52230.8341 EELEC = -485084.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5604E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 234321.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318133.2750 EKtot = 78260.4601 EPtot = -396393.7351 BOND = 1436.8634 ANGLE = 3728.6883 DIHED = 5394.5693 1-4 NB = 1778.5445 1-4 EEL = 24322.3678 VDWAALS = 52041.1753 EELEC = -485095.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6034E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 234322.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -318133.3978 EKtot = 78462.9220 EPtot = -396596.3198 BOND = 1375.6912 ANGLE = 3773.3534 DIHED = 5382.0379 1-4 NB = 1817.3383 1-4 EEL = 24294.0240 VDWAALS = 52521.2305 EELEC = -485759.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 234323.000 TEMP(K) = 300.79 PRESS = 0.0 Etot = -318131.5049 EKtot = 77902.2254 EPtot = -396033.7303 BOND = 1387.1551 ANGLE = 3774.3171 DIHED = 5379.5097 1-4 NB = 1755.3978 1-4 EEL = 24334.2109 VDWAALS = 52267.4448 EELEC = -484931.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 234324.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -318132.8478 EKtot = 78331.9507 EPtot = -396464.7986 BOND = 1341.2306 ANGLE = 3695.8855 DIHED = 5348.6105 1-4 NB = 1807.3224 1-4 EEL = 24338.0809 VDWAALS = 52519.9694 EELEC = -485515.8979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3877E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 234325.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318132.7610 EKtot = 78161.4294 EPtot = -396294.1904 BOND = 1402.3017 ANGLE = 3736.2275 DIHED = 5406.1434 1-4 NB = 1790.4459 1-4 EEL = 24316.6620 VDWAALS = 52539.9597 EELEC = -485485.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8984E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 234326.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318133.4941 EKtot = 78273.9784 EPtot = -396407.4725 BOND = 1343.3655 ANGLE = 3709.6255 DIHED = 5395.6989 1-4 NB = 1821.2306 1-4 EEL = 24375.5426 VDWAALS = 52532.5472 EELEC = -485585.4829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7115E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 234327.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318133.2091 EKtot = 77841.4541 EPtot = -395974.6632 BOND = 1444.6642 ANGLE = 3731.8650 DIHED = 5404.4513 1-4 NB = 1807.3570 1-4 EEL = 24381.4431 VDWAALS = 51998.5642 EELEC = -484743.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 234328.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318132.3992 EKtot = 78197.4785 EPtot = -396329.8777 BOND = 1415.8046 ANGLE = 3686.8837 DIHED = 5430.6479 1-4 NB = 1798.3745 1-4 EEL = 24425.7292 VDWAALS = 52925.3585 EELEC = -486012.6761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 234329.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318132.4942 EKtot = 77744.9961 EPtot = -395877.4903 BOND = 1436.2373 ANGLE = 3744.2357 DIHED = 5358.2840 1-4 NB = 1794.3283 1-4 EEL = 24371.2428 VDWAALS = 52608.3746 EELEC = -485190.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2258E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 234330.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318133.6034 EKtot = 78128.8162 EPtot = -396262.4195 BOND = 1358.5124 ANGLE = 3867.6351 DIHED = 5359.8619 1-4 NB = 1785.6273 1-4 EEL = 24343.0432 VDWAALS = 52156.4104 EELEC = -485133.5098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5547E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 234331.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318133.1683 EKtot = 77863.6763 EPtot = -395996.8446 BOND = 1416.6540 ANGLE = 3822.4643 DIHED = 5375.2851 1-4 NB = 1805.2510 1-4 EEL = 24327.5635 VDWAALS = 52832.6264 EELEC = -485576.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 234332.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318130.6678 EKtot = 78114.7804 EPtot = -396245.4482 BOND = 1443.3567 ANGLE = 3828.8804 DIHED = 5391.5834 1-4 NB = 1766.2687 1-4 EEL = 24338.9711 VDWAALS = 52813.3703 EELEC = -485827.8787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 234333.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318132.1706 EKtot = 78175.5656 EPtot = -396307.7362 BOND = 1383.7803 ANGLE = 3743.2538 DIHED = 5415.9826 1-4 NB = 1790.1487 1-4 EEL = 24356.9907 VDWAALS = 52652.9836 EELEC = -485650.8760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9416E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 234334.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318133.1823 EKtot = 77834.4628 EPtot = -395967.6451 BOND = 1382.7953 ANGLE = 3669.5149 DIHED = 5377.3474 1-4 NB = 1818.4533 1-4 EEL = 24420.1841 VDWAALS = 52164.4352 EELEC = -484800.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 234335.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -318133.3389 EKtot = 78178.5351 EPtot = -396311.8740 BOND = 1440.8729 ANGLE = 3729.8428 DIHED = 5350.9299 1-4 NB = 1783.0882 1-4 EEL = 24297.0617 VDWAALS = 52776.2539 EELEC = -485689.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 234336.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318133.3464 EKtot = 78192.9248 EPtot = -396326.2711 BOND = 1436.3442 ANGLE = 3730.6494 DIHED = 5370.7935 1-4 NB = 1763.8769 1-4 EEL = 24347.5769 VDWAALS = 52598.8725 EELEC = -485574.3845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3519E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 234337.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -318134.4930 EKtot = 77951.5115 EPtot = -396086.0044 BOND = 1377.5444 ANGLE = 3752.5759 DIHED = 5367.3398 1-4 NB = 1801.5154 1-4 EEL = 24320.8532 VDWAALS = 51959.0335 EELEC = -484664.8666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 234338.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318132.9104 EKtot = 78035.2440 EPtot = -396168.1544 BOND = 1436.9669 ANGLE = 3731.5277 DIHED = 5328.2319 1-4 NB = 1801.7639 1-4 EEL = 24318.9604 VDWAALS = 52759.8864 EELEC = -485545.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6352E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 234339.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318135.4827 EKtot = 78103.2057 EPtot = -396238.6885 BOND = 1378.2443 ANGLE = 3696.7263 DIHED = 5364.8715 1-4 NB = 1784.6636 1-4 EEL = 24369.8390 VDWAALS = 52674.5266 EELEC = -485507.5597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 234340.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318133.5320 EKtot = 78208.5238 EPtot = -396342.0559 BOND = 1386.3091 ANGLE = 3801.5599 DIHED = 5348.8461 1-4 NB = 1820.6470 1-4 EEL = 24396.4324 VDWAALS = 52639.4300 EELEC = -485735.2804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5406E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 234341.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318133.4977 EKtot = 77864.9196 EPtot = -395998.4172 BOND = 1385.3512 ANGLE = 3742.1377 DIHED = 5380.4534 1-4 NB = 1803.0561 1-4 EEL = 24376.7634 VDWAALS = 52147.1351 EELEC = -484833.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 234342.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -318131.1716 EKtot = 78330.5363 EPtot = -396461.7080 BOND = 1439.5676 ANGLE = 3738.3234 DIHED = 5363.3401 1-4 NB = 1750.4836 1-4 EEL = 24307.5104 VDWAALS = 52170.4433 EELEC = -485231.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 234343.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318132.5500 EKtot = 78411.0380 EPtot = -396543.5880 BOND = 1392.0014 ANGLE = 3669.2700 DIHED = 5370.7105 1-4 NB = 1793.3677 1-4 EEL = 24406.7127 VDWAALS = 52348.6429 EELEC = -485524.2931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 234344.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318134.2824 EKtot = 78232.7909 EPtot = -396367.0733 BOND = 1438.1735 ANGLE = 3707.2970 DIHED = 5389.0614 1-4 NB = 1768.8390 1-4 EEL = 24338.2686 VDWAALS = 53204.5417 EELEC = -486213.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 234345.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318132.0300 EKtot = 77897.9393 EPtot = -396029.9693 BOND = 1401.2295 ANGLE = 3804.4559 DIHED = 5379.1477 1-4 NB = 1794.0420 1-4 EEL = 24298.8094 VDWAALS = 52335.9796 EELEC = -485043.6334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7533E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 234346.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318132.3600 EKtot = 77955.6902 EPtot = -396088.0502 BOND = 1347.6517 ANGLE = 3789.3716 DIHED = 5375.4505 1-4 NB = 1818.3756 1-4 EEL = 24353.5883 VDWAALS = 52732.0570 EELEC = -485504.5450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 234347.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -318133.1642 EKtot = 78228.9257 EPtot = -396362.0899 BOND = 1413.0078 ANGLE = 3691.6859 DIHED = 5331.1566 1-4 NB = 1787.6031 1-4 EEL = 24340.8891 VDWAALS = 53066.3466 EELEC = -485992.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 234348.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -318133.4372 EKtot = 78565.7786 EPtot = -396699.2157 BOND = 1364.8713 ANGLE = 3723.8796 DIHED = 5373.0079 1-4 NB = 1798.5743 1-4 EEL = 24407.9655 VDWAALS = 52658.2197 EELEC = -486025.7341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 234349.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -318133.2885 EKtot = 78130.1698 EPtot = -396263.4583 BOND = 1421.2429 ANGLE = 3829.2386 DIHED = 5345.0172 1-4 NB = 1772.2887 1-4 EEL = 24318.5169 VDWAALS = 52695.8422 EELEC = -485645.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 234350.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318133.8729 EKtot = 78189.4245 EPtot = -396323.2974 BOND = 1407.7843 ANGLE = 3725.5143 DIHED = 5361.0869 1-4 NB = 1778.4810 1-4 EEL = 24303.8182 VDWAALS = 52742.3756 EELEC = -485642.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 234351.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318134.0401 EKtot = 78293.3074 EPtot = -396427.3475 BOND = 1414.2977 ANGLE = 3743.8143 DIHED = 5377.8398 1-4 NB = 1773.0335 1-4 EEL = 24363.7094 VDWAALS = 52519.0568 EELEC = -485619.0991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1536E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 234352.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318134.1213 EKtot = 78397.7381 EPtot = -396531.8594 BOND = 1358.8757 ANGLE = 3770.8083 DIHED = 5377.3268 1-4 NB = 1788.8152 1-4 EEL = 24356.3299 VDWAALS = 52350.3105 EELEC = -485534.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 234353.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318132.8201 EKtot = 78083.9883 EPtot = -396216.8084 BOND = 1417.4974 ANGLE = 3738.4648 DIHED = 5319.9482 1-4 NB = 1791.6321 1-4 EEL = 24403.0089 VDWAALS = 52382.3344 EELEC = -485269.6942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 234354.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318133.6325 EKtot = 78368.7318 EPtot = -396502.3644 BOND = 1430.9363 ANGLE = 3668.4353 DIHED = 5335.2335 1-4 NB = 1794.2143 1-4 EEL = 24392.5465 VDWAALS = 52781.0942 EELEC = -485904.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7206E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 234355.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318131.4216 EKtot = 78000.0321 EPtot = -396131.4537 BOND = 1402.7150 ANGLE = 3737.0301 DIHED = 5340.7959 1-4 NB = 1779.7303 1-4 EEL = 24368.2127 VDWAALS = 52305.3780 EELEC = -485065.3156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7618E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 234356.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318132.6422 EKtot = 78055.3089 EPtot = -396187.9511 BOND = 1406.7916 ANGLE = 3720.4269 DIHED = 5378.4345 1-4 NB = 1797.2700 1-4 EEL = 24324.1171 VDWAALS = 52387.9889 EELEC = -485202.9801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 234357.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318133.4566 EKtot = 78105.8506 EPtot = -396239.3073 BOND = 1399.1214 ANGLE = 3703.5179 DIHED = 5357.9928 1-4 NB = 1803.1166 1-4 EEL = 24342.7757 VDWAALS = 51972.3233 EELEC = -484818.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 234358.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318133.4319 EKtot = 77915.2666 EPtot = -396048.6985 BOND = 1382.7027 ANGLE = 3754.2622 DIHED = 5394.3787 1-4 NB = 1796.1197 1-4 EEL = 24387.7314 VDWAALS = 52250.9810 EELEC = -485014.8743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 234359.000 TEMP(K) = 300.12 PRESS = 0.0 Etot = -318132.2053 EKtot = 77730.4364 EPtot = -395862.6417 BOND = 1377.9087 ANGLE = 3843.8738 DIHED = 5371.1355 1-4 NB = 1793.5634 1-4 EEL = 24327.8530 VDWAALS = 52399.7624 EELEC = -484976.7384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7611E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 234360.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318132.4166 EKtot = 78162.9097 EPtot = -396295.3263 BOND = 1390.9632 ANGLE = 3719.8151 DIHED = 5369.6511 1-4 NB = 1812.7159 1-4 EEL = 24312.8688 VDWAALS = 52639.3337 EELEC = -485540.6742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 234361.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318132.1308 EKtot = 78232.1038 EPtot = -396364.2347 BOND = 1382.8773 ANGLE = 3644.5732 DIHED = 5347.1469 1-4 NB = 1784.7297 1-4 EEL = 24365.1286 VDWAALS = 52406.3287 EELEC = -485295.0190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 234362.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318131.3426 EKtot = 77894.1480 EPtot = -396025.4906 BOND = 1383.4089 ANGLE = 3765.4631 DIHED = 5386.7506 1-4 NB = 1782.9277 1-4 EEL = 24373.8441 VDWAALS = 53080.7745 EELEC = -485798.6595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1969E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 234363.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318132.1946 EKtot = 78197.1309 EPtot = -396329.3255 BOND = 1476.5825 ANGLE = 3758.5062 DIHED = 5378.6700 1-4 NB = 1774.3631 1-4 EEL = 24351.6245 VDWAALS = 52250.3077 EELEC = -485319.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 234364.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318132.9816 EKtot = 77841.5320 EPtot = -395974.5136 BOND = 1416.0357 ANGLE = 3678.9956 DIHED = 5424.8934 1-4 NB = 1851.3921 1-4 EEL = 24420.2349 VDWAALS = 52353.5867 EELEC = -485119.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 234365.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318132.4898 EKtot = 78075.0437 EPtot = -396207.5334 BOND = 1413.3971 ANGLE = 3835.6574 DIHED = 5399.0865 1-4 NB = 1777.0456 1-4 EEL = 24306.2066 VDWAALS = 52736.6560 EELEC = -485675.5827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 234366.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -318132.6735 EKtot = 78016.2644 EPtot = -396148.9380 BOND = 1411.1525 ANGLE = 3731.4227 DIHED = 5345.2501 1-4 NB = 1813.8921 1-4 EEL = 24391.3631 VDWAALS = 52568.6054 EELEC = -485410.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3110E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 234367.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -318132.6296 EKtot = 78396.2825 EPtot = -396528.9122 BOND = 1406.4162 ANGLE = 3706.3058 DIHED = 5378.2254 1-4 NB = 1780.5110 1-4 EEL = 24336.5369 VDWAALS = 53062.2272 EELEC = -486199.1347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2586E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 234368.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -318132.6586 EKtot = 78248.2553 EPtot = -396380.9139 BOND = 1426.8040 ANGLE = 3750.9671 DIHED = 5359.5398 1-4 NB = 1769.1247 1-4 EEL = 24328.8398 VDWAALS = 52473.2514 EELEC = -485489.4408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 234369.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318133.3451 EKtot = 78197.4433 EPtot = -396330.7884 BOND = 1400.5293 ANGLE = 3728.8232 DIHED = 5391.3530 1-4 NB = 1783.1627 1-4 EEL = 24413.0114 VDWAALS = 52169.5468 EELEC = -485217.2147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 234370.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318132.7355 EKtot = 78098.1453 EPtot = -396230.8807 BOND = 1427.0599 ANGLE = 3710.0764 DIHED = 5397.3473 1-4 NB = 1769.9934 1-4 EEL = 24364.2135 VDWAALS = 53009.7407 EELEC = -485909.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 234371.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318132.4729 EKtot = 78254.2064 EPtot = -396386.6793 BOND = 1421.4588 ANGLE = 3696.4980 DIHED = 5404.2618 1-4 NB = 1776.6947 1-4 EEL = 24345.8247 VDWAALS = 52666.8282 EELEC = -485698.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 234372.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318131.8102 EKtot = 78198.1255 EPtot = -396329.9357 BOND = 1417.8157 ANGLE = 3739.6625 DIHED = 5401.0637 1-4 NB = 1765.7180 1-4 EEL = 24340.2483 VDWAALS = 52357.6199 EELEC = -485352.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2421E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 234373.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318133.4245 EKtot = 78092.7593 EPtot = -396226.1837 BOND = 1422.3211 ANGLE = 3741.2428 DIHED = 5369.1729 1-4 NB = 1810.1019 1-4 EEL = 24362.4676 VDWAALS = 52912.6903 EELEC = -485844.1803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 234374.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -318133.9600 EKtot = 78489.5420 EPtot = -396623.5020 BOND = 1435.6963 ANGLE = 3719.0801 DIHED = 5373.4855 1-4 NB = 1785.8546 1-4 EEL = 24326.0365 VDWAALS = 52638.8246 EELEC = -485902.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 234375.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318132.9970 EKtot = 77927.8069 EPtot = -396060.8040 BOND = 1399.8922 ANGLE = 3731.9194 DIHED = 5371.2745 1-4 NB = 1779.6750 1-4 EEL = 24354.4830 VDWAALS = 52470.0970 EELEC = -485168.1450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 234376.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318131.6017 EKtot = 78127.0060 EPtot = -396258.6076 BOND = 1421.0640 ANGLE = 3736.4875 DIHED = 5391.3382 1-4 NB = 1782.0129 1-4 EEL = 24399.6228 VDWAALS = 52755.3230 EELEC = -485744.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9339E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 234377.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -318133.7381 EKtot = 78379.1329 EPtot = -396512.8711 BOND = 1382.7203 ANGLE = 3711.0705 DIHED = 5386.3317 1-4 NB = 1804.0776 1-4 EEL = 24416.6226 VDWAALS = 53097.3846 EELEC = -486311.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2609E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 234378.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318131.3456 EKtot = 77828.3079 EPtot = -395959.6535 BOND = 1376.4317 ANGLE = 3802.6962 DIHED = 5399.3616 1-4 NB = 1795.1271 1-4 EEL = 24343.2800 VDWAALS = 52123.8292 EELEC = -484800.3793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 234379.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318129.7906 EKtot = 78021.3132 EPtot = -396151.1038 BOND = 1413.9595 ANGLE = 3749.6463 DIHED = 5362.4292 1-4 NB = 1782.5407 1-4 EEL = 24295.6296 VDWAALS = 52215.3812 EELEC = -484970.6904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4211E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 234380.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -318132.4943 EKtot = 78289.5603 EPtot = -396422.0545 BOND = 1415.7159 ANGLE = 3742.3112 DIHED = 5380.7950 1-4 NB = 1804.2908 1-4 EEL = 24432.6273 VDWAALS = 52412.3344 EELEC = -485610.1292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6046E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 234381.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -318133.6035 EKtot = 78470.8662 EPtot = -396604.4697 BOND = 1404.7972 ANGLE = 3707.0121 DIHED = 5354.6325 1-4 NB = 1834.7719 1-4 EEL = 24474.1420 VDWAALS = 52484.6839 EELEC = -485864.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 234382.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318134.4355 EKtot = 78019.7822 EPtot = -396154.2177 BOND = 1399.2581 ANGLE = 3759.8913 DIHED = 5407.7083 1-4 NB = 1789.5394 1-4 EEL = 24391.3601 VDWAALS = 52330.3658 EELEC = -485232.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 234383.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318132.6144 EKtot = 78030.4339 EPtot = -396163.0484 BOND = 1357.5353 ANGLE = 3757.6920 DIHED = 5424.7917 1-4 NB = 1803.1372 1-4 EEL = 24431.4673 VDWAALS = 52733.0198 EELEC = -485670.6916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 234384.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318131.8026 EKtot = 77948.2007 EPtot = -396080.0033 BOND = 1438.7737 ANGLE = 3807.1670 DIHED = 5377.0513 1-4 NB = 1797.8114 1-4 EEL = 24374.5130 VDWAALS = 51630.2921 EELEC = -484505.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1765E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 234385.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318133.4225 EKtot = 78148.6467 EPtot = -396282.0692 BOND = 1411.6762 ANGLE = 3744.4958 DIHED = 5392.2772 1-4 NB = 1787.9334 1-4 EEL = 24379.4304 VDWAALS = 53727.4315 EELEC = -486725.3137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 234386.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318133.4085 EKtot = 78245.6869 EPtot = -396379.0953 BOND = 1412.3976 ANGLE = 3784.8256 DIHED = 5422.0766 1-4 NB = 1764.2334 1-4 EEL = 24295.5319 VDWAALS = 52565.2029 EELEC = -485623.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3728E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 234387.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318133.6687 EKtot = 78224.3217 EPtot = -396357.9905 BOND = 1416.2702 ANGLE = 3725.7454 DIHED = 5373.4638 1-4 NB = 1799.9720 1-4 EEL = 24382.1231 VDWAALS = 52444.5052 EELEC = -485500.0702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4166E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 234388.000 TEMP(K) = 300.34 PRESS = 0.0 Etot = -318132.2484 EKtot = 77786.7007 EPtot = -395918.9492 BOND = 1398.8554 ANGLE = 3780.4028 DIHED = 5382.1987 1-4 NB = 1801.7424 1-4 EEL = 24384.4058 VDWAALS = 52734.9316 EELEC = -485401.4858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2799E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 234389.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318131.7974 EKtot = 78092.6795 EPtot = -396224.4769 BOND = 1494.9510 ANGLE = 3832.6218 DIHED = 5370.2549 1-4 NB = 1767.7482 1-4 EEL = 24301.4622 VDWAALS = 53045.1173 EELEC = -486036.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 234390.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318133.1636 EKtot = 78121.8366 EPtot = -396255.0002 BOND = 1472.2163 ANGLE = 3794.4389 DIHED = 5417.1425 1-4 NB = 1756.9509 1-4 EEL = 24362.6048 VDWAALS = 52507.3603 EELEC = -485565.7137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1321E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 234391.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318132.4872 EKtot = 77954.5774 EPtot = -396087.0646 BOND = 1402.3277 ANGLE = 3669.6507 DIHED = 5343.6407 1-4 NB = 1764.1451 1-4 EEL = 24430.6373 VDWAALS = 51995.5181 EELEC = -484692.9843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 234392.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318133.2469 EKtot = 78164.3708 EPtot = -396297.6177 BOND = 1408.5867 ANGLE = 3727.6536 DIHED = 5337.0822 1-4 NB = 1813.2858 1-4 EEL = 24407.2700 VDWAALS = 52465.5360 EELEC = -485457.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6855E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 234393.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318132.8727 EKtot = 78268.3193 EPtot = -396401.1919 BOND = 1365.2809 ANGLE = 3789.0950 DIHED = 5371.7870 1-4 NB = 1777.9901 1-4 EEL = 24335.7320 VDWAALS = 51994.3989 EELEC = -485035.4759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3834E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 234394.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318132.2614 EKtot = 78044.4703 EPtot = -396176.7317 BOND = 1396.4169 ANGLE = 3739.6310 DIHED = 5345.9798 1-4 NB = 1834.1320 1-4 EEL = 24435.7036 VDWAALS = 52734.5302 EELEC = -485663.1252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3086E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 234395.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318132.0139 EKtot = 77949.1792 EPtot = -396081.1931 BOND = 1429.9027 ANGLE = 3753.3050 DIHED = 5390.6403 1-4 NB = 1754.3505 1-4 EEL = 24357.2436 VDWAALS = 52570.8250 EELEC = -485337.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6082E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 234396.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -318135.9182 EKtot = 78507.4520 EPtot = -396643.3702 BOND = 1433.0935 ANGLE = 3628.8465 DIHED = 5382.4129 1-4 NB = 1773.9380 1-4 EEL = 24391.9804 VDWAALS = 52643.0691 EELEC = -485896.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 234397.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318134.2847 EKtot = 78092.3974 EPtot = -396226.6821 BOND = 1386.9356 ANGLE = 3708.8595 DIHED = 5407.2569 1-4 NB = 1800.4901 1-4 EEL = 24424.2894 VDWAALS = 52678.4358 EELEC = -485632.9495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 234398.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318133.5065 EKtot = 78242.9180 EPtot = -396376.4245 BOND = 1405.1807 ANGLE = 3670.3833 DIHED = 5372.2225 1-4 NB = 1818.7390 1-4 EEL = 24407.0256 VDWAALS = 52201.4397 EELEC = -485251.4153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 234399.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318131.5610 EKtot = 77892.5509 EPtot = -396024.1119 BOND = 1382.4324 ANGLE = 3757.6897 DIHED = 5408.8028 1-4 NB = 1762.9412 1-4 EEL = 24377.8395 VDWAALS = 52406.6931 EELEC = -485120.5106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 234400.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318134.5137 EKtot = 78142.5185 EPtot = -396277.0322 BOND = 1403.2811 ANGLE = 3674.9464 DIHED = 5342.2474 1-4 NB = 1815.4765 1-4 EEL = 24357.6300 VDWAALS = 52417.5478 EELEC = -485288.1613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 234401.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318133.2299 EKtot = 78238.1726 EPtot = -396371.4024 BOND = 1401.5059 ANGLE = 3730.6071 DIHED = 5406.1557 1-4 NB = 1785.2261 1-4 EEL = 24324.0771 VDWAALS = 52865.0062 EELEC = -485883.9804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3772E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 234402.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318133.0071 EKtot = 77982.5921 EPtot = -396115.5992 BOND = 1439.4944 ANGLE = 3775.9869 DIHED = 5355.3660 1-4 NB = 1794.6434 1-4 EEL = 24398.3308 VDWAALS = 52820.7161 EELEC = -485700.1368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 234403.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318132.3589 EKtot = 78050.7659 EPtot = -396183.1249 BOND = 1420.2973 ANGLE = 3706.9279 DIHED = 5356.5958 1-4 NB = 1793.8310 1-4 EEL = 24317.9912 VDWAALS = 52675.4167 EELEC = -485454.1848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 234404.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318134.0509 EKtot = 78233.1589 EPtot = -396367.2098 BOND = 1379.3658 ANGLE = 3705.7275 DIHED = 5377.4178 1-4 NB = 1786.2722 1-4 EEL = 24411.5565 VDWAALS = 52603.3250 EELEC = -485630.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 234405.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318134.5325 EKtot = 78392.0677 EPtot = -396526.6002 BOND = 1408.9808 ANGLE = 3688.0408 DIHED = 5387.1325 1-4 NB = 1790.3784 1-4 EEL = 24336.7458 VDWAALS = 52549.3544 EELEC = -485687.2329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 234406.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318131.9788 EKtot = 78010.7509 EPtot = -396142.7297 BOND = 1394.0218 ANGLE = 3816.7028 DIHED = 5375.3360 1-4 NB = 1763.8823 1-4 EEL = 24309.0483 VDWAALS = 52395.2318 EELEC = -485196.9527 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) = 234407.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318132.2898 EKtot = 78116.9910 EPtot = -396249.2808 BOND = 1418.6061 ANGLE = 3760.4820 DIHED = 5394.7943 1-4 NB = 1802.5722 1-4 EEL = 24370.5382 VDWAALS = 52888.9420 EELEC = -485885.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 234408.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -318132.5945 EKtot = 78257.2271 EPtot = -396389.8216 BOND = 1439.8544 ANGLE = 3779.8216 DIHED = 5359.4456 1-4 NB = 1797.3088 1-4 EEL = 24340.0616 VDWAALS = 51830.4578 EELEC = -484936.7715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9172E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 234409.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318133.0309 EKtot = 78002.9014 EPtot = -396135.9323 BOND = 1386.3361 ANGLE = 3737.9766 DIHED = 5400.0534 1-4 NB = 1791.2419 1-4 EEL = 24386.9128 VDWAALS = 52757.1370 EELEC = -485595.5902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 234410.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318131.9024 EKtot = 78115.4694 EPtot = -396247.3718 BOND = 1437.3021 ANGLE = 3741.4146 DIHED = 5396.7818 1-4 NB = 1782.0981 1-4 EEL = 24370.3674 VDWAALS = 52671.3404 EELEC = -485646.6763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6230E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 234411.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -318131.3410 EKtot = 77864.7201 EPtot = -395996.0611 BOND = 1462.4433 ANGLE = 3735.9855 DIHED = 5382.5530 1-4 NB = 1779.6593 1-4 EEL = 24298.9041 VDWAALS = 52411.6454 EELEC = -485067.2518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 234412.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318131.2776 EKtot = 77779.6421 EPtot = -395910.9197 BOND = 1385.4315 ANGLE = 3804.3376 DIHED = 5374.8269 1-4 NB = 1821.7915 1-4 EEL = 24390.0801 VDWAALS = 51773.1189 EELEC = -484460.5062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3956E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 234413.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318131.0347 EKtot = 77798.6153 EPtot = -395929.6500 BOND = 1431.9245 ANGLE = 3697.0853 DIHED = 5381.6727 1-4 NB = 1795.8957 1-4 EEL = 24415.4716 VDWAALS = 52562.8852 EELEC = -485214.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 234414.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318132.4060 EKtot = 78008.9081 EPtot = -396141.3141 BOND = 1379.3258 ANGLE = 3743.4912 DIHED = 5373.6982 1-4 NB = 1775.0777 1-4 EEL = 24382.4597 VDWAALS = 52194.5188 EELEC = -484989.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 234415.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -318133.2526 EKtot = 78312.9762 EPtot = -396446.2289 BOND = 1420.4612 ANGLE = 3716.9545 DIHED = 5398.9083 1-4 NB = 1773.0438 1-4 EEL = 24353.8529 VDWAALS = 52662.2861 EELEC = -485771.7357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 234416.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318132.0845 EKtot = 78048.5861 EPtot = -396180.6706 BOND = 1434.2207 ANGLE = 3798.6350 DIHED = 5345.9289 1-4 NB = 1761.6484 1-4 EEL = 24325.1627 VDWAALS = 52197.7906 EELEC = -485044.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9791E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 234417.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318131.9909 EKtot = 77928.7824 EPtot = -396060.7733 BOND = 1400.6952 ANGLE = 3729.9582 DIHED = 5365.6777 1-4 NB = 1794.0417 1-4 EEL = 24334.4635 VDWAALS = 52846.9170 EELEC = -485532.5265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 234418.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318132.3930 EKtot = 77943.0018 EPtot = -396075.3947 BOND = 1417.8399 ANGLE = 3712.7442 DIHED = 5412.1077 1-4 NB = 1768.7189 1-4 EEL = 24357.6184 VDWAALS = 53084.2368 EELEC = -485828.6606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 234419.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318132.6709 EKtot = 78166.3719 EPtot = -396299.0429 BOND = 1370.8441 ANGLE = 3766.0318 DIHED = 5357.7051 1-4 NB = 1800.1859 1-4 EEL = 24404.4964 VDWAALS = 52708.1252 EELEC = -485706.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2800E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 234420.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -318133.5942 EKtot = 78088.5905 EPtot = -396222.1847 BOND = 1467.2555 ANGLE = 3807.6199 DIHED = 5400.5988 1-4 NB = 1757.9167 1-4 EEL = 24359.9782 VDWAALS = 52050.1363 EELEC = -485065.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 234421.000 TEMP(K) = 300.81 PRESS = 0.0 Etot = -318131.9043 EKtot = 77909.0587 EPtot = -396040.9630 BOND = 1416.5042 ANGLE = 3738.1084 DIHED = 5392.4324 1-4 NB = 1803.9761 1-4 EEL = 24396.9842 VDWAALS = 51966.3685 EELEC = -484755.3367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2712E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 234422.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318134.5528 EKtot = 78003.9373 EPtot = -396138.4901 BOND = 1366.7391 ANGLE = 3673.3499 DIHED = 5385.3211 1-4 NB = 1821.5154 1-4 EEL = 24382.2189 VDWAALS = 52367.8203 EELEC = -485135.4547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 234423.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318133.1818 EKtot = 78136.3649 EPtot = -396269.5468 BOND = 1435.7959 ANGLE = 3756.1567 DIHED = 5379.1169 1-4 NB = 1797.1752 1-4 EEL = 24374.6436 VDWAALS = 52746.4784 EELEC = -485758.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8047E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 234424.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318131.7705 EKtot = 78071.5390 EPtot = -396203.3095 BOND = 1351.4946 ANGLE = 3822.7481 DIHED = 5412.0102 1-4 NB = 1784.3830 1-4 EEL = 24276.7023 VDWAALS = 52570.6250 EELEC = -485421.2728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3586E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 234425.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318133.2059 EKtot = 78284.5767 EPtot = -396417.7826 BOND = 1366.9046 ANGLE = 3686.3587 DIHED = 5314.6072 1-4 NB = 1799.6304 1-4 EEL = 24458.0765 VDWAALS = 53282.5140 EELEC = -486325.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6905E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 234426.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318134.3580 EKtot = 78189.7726 EPtot = -396324.1306 BOND = 1428.6797 ANGLE = 3703.2900 DIHED = 5299.9724 1-4 NB = 1783.1816 1-4 EEL = 24407.3090 VDWAALS = 52561.6508 EELEC = -485508.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3764E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 234427.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -318134.3731 EKtot = 78418.8485 EPtot = -396553.2216 BOND = 1405.3148 ANGLE = 3731.4932 DIHED = 5364.1404 1-4 NB = 1790.5615 1-4 EEL = 24445.0369 VDWAALS = 52972.4868 EELEC = -486262.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 234428.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318133.7447 EKtot = 78084.1235 EPtot = -396217.8682 BOND = 1420.4163 ANGLE = 3777.3954 DIHED = 5378.9339 1-4 NB = 1770.4014 1-4 EEL = 24296.8076 VDWAALS = 52071.1200 EELEC = -484932.9428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8811E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 234429.000 TEMP(K) = 299.98 PRESS = 0.0 Etot = -318131.6737 EKtot = 77693.9965 EPtot = -395825.6702 BOND = 1382.4221 ANGLE = 3704.4174 DIHED = 5365.0559 1-4 NB = 1828.8754 1-4 EEL = 24463.6964 VDWAALS = 52281.4702 EELEC = -484851.6076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 234430.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318133.2567 EKtot = 78433.0098 EPtot = -396566.2664 BOND = 1428.8279 ANGLE = 3709.4220 DIHED = 5350.8051 1-4 NB = 1777.1851 1-4 EEL = 24436.9304 VDWAALS = 52421.2432 EELEC = -485690.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7311E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 234431.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318132.3403 EKtot = 77804.9389 EPtot = -395937.2791 BOND = 1414.1075 ANGLE = 3751.4930 DIHED = 5358.0330 1-4 NB = 1757.9697 1-4 EEL = 24323.6999 VDWAALS = 52620.1693 EELEC = -485162.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 234432.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318132.8041 EKtot = 78078.8792 EPtot = -396211.6832 BOND = 1397.9546 ANGLE = 3800.9415 DIHED = 5318.6729 1-4 NB = 1792.0915 1-4 EEL = 24326.6028 VDWAALS = 52383.8827 EELEC = -485231.8292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 234433.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318132.3956 EKtot = 78301.9759 EPtot = -396434.3716 BOND = 1427.8060 ANGLE = 3755.7953 DIHED = 5336.9818 1-4 NB = 1771.4693 1-4 EEL = 24424.5666 VDWAALS = 52562.6158 EELEC = -485713.6064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8709E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 234434.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318131.1952 EKtot = 78029.6474 EPtot = -396160.8426 BOND = 1471.1514 ANGLE = 3770.1468 DIHED = 5400.2904 1-4 NB = 1762.8600 1-4 EEL = 24374.3260 VDWAALS = 52658.1140 EELEC = -485597.7312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 234435.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318132.1072 EKtot = 77955.1019 EPtot = -396087.2091 BOND = 1400.2488 ANGLE = 3718.5892 DIHED = 5322.5015 1-4 NB = 1784.1488 1-4 EEL = 24422.2369 VDWAALS = 52143.5571 EELEC = -484878.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 234436.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318134.6428 EKtot = 78357.8647 EPtot = -396492.5075 BOND = 1395.1166 ANGLE = 3648.1207 DIHED = 5434.6841 1-4 NB = 1800.5864 1-4 EEL = 24427.5331 VDWAALS = 53012.0559 EELEC = -486210.6043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 234437.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318133.7701 EKtot = 77975.5218 EPtot = -396109.2919 BOND = 1410.2189 ANGLE = 3723.1000 DIHED = 5383.2647 1-4 NB = 1779.5492 1-4 EEL = 24385.8115 VDWAALS = 52211.8621 EELEC = -485003.0983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 234438.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -318131.3847 EKtot = 78190.1657 EPtot = -396321.5504 BOND = 1440.6217 ANGLE = 3738.0571 DIHED = 5365.1235 1-4 NB = 1786.6773 1-4 EEL = 24343.2850 VDWAALS = 52367.3968 EELEC = -485362.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 234439.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318132.2053 EKtot = 78072.2109 EPtot = -396204.4162 BOND = 1427.9550 ANGLE = 3721.7059 DIHED = 5381.8920 1-4 NB = 1774.7964 1-4 EEL = 24307.0054 VDWAALS = 52656.7961 EELEC = -485474.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 234440.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318130.9101 EKtot = 77892.9265 EPtot = -396023.8366 BOND = 1437.3696 ANGLE = 3756.9576 DIHED = 5336.1488 1-4 NB = 1799.0216 1-4 EEL = 24375.9918 VDWAALS = 52614.4571 EELEC = -485343.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2880E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 234441.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318132.1491 EKtot = 78106.2274 EPtot = -396238.3765 BOND = 1403.7410 ANGLE = 3779.0121 DIHED = 5372.3067 1-4 NB = 1781.5425 1-4 EEL = 24356.9881 VDWAALS = 52250.0319 EELEC = -485181.9988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 234442.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318131.2631 EKtot = 78155.6734 EPtot = -396286.9364 BOND = 1444.3155 ANGLE = 3665.4393 DIHED = 5369.2393 1-4 NB = 1806.4511 1-4 EEL = 24317.9491 VDWAALS = 52193.6404 EELEC = -485083.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 234443.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318133.0072 EKtot = 78161.3283 EPtot = -396294.3355 BOND = 1397.2410 ANGLE = 3724.9311 DIHED = 5337.0195 1-4 NB = 1785.2679 1-4 EEL = 24357.2051 VDWAALS = 52706.0963 EELEC = -485602.0965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 234444.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318132.2243 EKtot = 77971.6963 EPtot = -396103.9206 BOND = 1378.5152 ANGLE = 3773.6965 DIHED = 5409.6456 1-4 NB = 1776.9439 1-4 EEL = 24321.4737 VDWAALS = 52464.6282 EELEC = -485228.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2029E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 234445.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318133.2109 EKtot = 78141.0990 EPtot = -396274.3099 BOND = 1402.4754 ANGLE = 3739.5686 DIHED = 5387.7180 1-4 NB = 1784.0702 1-4 EEL = 24306.9848 VDWAALS = 52936.9116 EELEC = -485832.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9467E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 234446.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318133.5184 EKtot = 78214.1661 EPtot = -396347.6845 BOND = 1368.7443 ANGLE = 3683.5619 DIHED = 5376.8653 1-4 NB = 1784.6799 1-4 EEL = 24299.0525 VDWAALS = 52390.5266 EELEC = -485251.1150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7561E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 234447.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318133.7795 EKtot = 78025.2764 EPtot = -396159.0559 BOND = 1373.0307 ANGLE = 3757.0984 DIHED = 5377.9121 1-4 NB = 1790.9297 1-4 EEL = 24378.4453 VDWAALS = 52581.5040 EELEC = -485417.9762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 234448.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318133.9546 EKtot = 78002.9053 EPtot = -396136.8600 BOND = 1435.9477 ANGLE = 3741.2874 DIHED = 5371.5062 1-4 NB = 1803.4521 1-4 EEL = 24330.9947 VDWAALS = 52377.3209 EELEC = -485197.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 234449.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318131.9865 EKtot = 78273.8806 EPtot = -396405.8671 BOND = 1403.1078 ANGLE = 3747.0408 DIHED = 5353.6793 1-4 NB = 1780.3459 1-4 EEL = 24309.9386 VDWAALS = 52628.0116 EELEC = -485627.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7972E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 234450.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318133.4576 EKtot = 78239.2771 EPtot = -396372.7347 BOND = 1395.5369 ANGLE = 3722.9611 DIHED = 5370.7437 1-4 NB = 1794.1597 1-4 EEL = 24383.9065 VDWAALS = 52838.6488 EELEC = -485878.6917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6980E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 234451.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318132.7393 EKtot = 77853.3385 EPtot = -395986.0778 BOND = 1372.5226 ANGLE = 3754.9888 DIHED = 5421.8392 1-4 NB = 1751.3965 1-4 EEL = 24360.4114 VDWAALS = 52252.5698 EELEC = -484899.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 234452.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -318131.9109 EKtot = 78117.8979 EPtot = -396249.8088 BOND = 1398.8324 ANGLE = 3707.5546 DIHED = 5375.5604 1-4 NB = 1790.3793 1-4 EEL = 24339.7485 VDWAALS = 52512.1609 EELEC = -485374.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6670E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 234453.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318134.9266 EKtot = 78324.7622 EPtot = -396459.6888 BOND = 1384.5156 ANGLE = 3679.0595 DIHED = 5388.3746 1-4 NB = 1810.8207 1-4 EEL = 24409.2170 VDWAALS = 52952.2448 EELEC = -486083.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7473E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 234454.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318133.3510 EKtot = 78007.7943 EPtot = -396141.1454 BOND = 1413.9428 ANGLE = 3696.9036 DIHED = 5386.6361 1-4 NB = 1773.7142 1-4 EEL = 24333.8639 VDWAALS = 52577.4645 EELEC = -485323.6704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 234455.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318133.2567 EKtot = 78075.1218 EPtot = -396208.3786 BOND = 1372.3342 ANGLE = 3783.3070 DIHED = 5396.4862 1-4 NB = 1763.8429 1-4 EEL = 24391.3275 VDWAALS = 52346.4503 EELEC = -485262.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 234456.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318133.5375 EKtot = 78294.6984 EPtot = -396428.2359 BOND = 1409.6607 ANGLE = 3695.6392 DIHED = 5387.2544 1-4 NB = 1758.5183 1-4 EEL = 24311.7326 VDWAALS = 52617.5095 EELEC = -485608.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5812E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 234457.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318132.4177 EKtot = 78132.9361 EPtot = -396265.3538 BOND = 1418.7081 ANGLE = 3695.0513 DIHED = 5423.2348 1-4 NB = 1825.3539 1-4 EEL = 24387.3836 VDWAALS = 52326.3871 EELEC = -485341.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 234458.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318132.1687 EKtot = 78022.0785 EPtot = -396154.2471 BOND = 1428.4955 ANGLE = 3655.3564 DIHED = 5349.9955 1-4 NB = 1770.1632 1-4 EEL = 24361.8105 VDWAALS = 52475.5045 EELEC = -485195.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7470E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 234459.000 TEMP(K) = 300.99 PRESS = 0.0 Etot = -318133.1448 EKtot = 77955.5181 EPtot = -396088.6629 BOND = 1399.5550 ANGLE = 3688.2999 DIHED = 5367.7121 1-4 NB = 1792.6991 1-4 EEL = 24475.8752 VDWAALS = 52363.9496 EELEC = -485176.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 234460.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318132.3088 EKtot = 78217.2665 EPtot = -396349.5753 BOND = 1384.3534 ANGLE = 3794.6719 DIHED = 5384.0835 1-4 NB = 1748.3488 1-4 EEL = 24375.6826 VDWAALS = 52617.5155 EELEC = -485654.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9944E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 234461.000 TEMP(K) = 301.17 PRESS = 0.0 Etot = -318134.9294 EKtot = 78002.0772 EPtot = -396137.0066 BOND = 1452.3435 ANGLE = 3651.1362 DIHED = 5375.0098 1-4 NB = 1795.4134 1-4 EEL = 24361.3150 VDWAALS = 52210.4661 EELEC = -484982.6905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9537E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 234462.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -318131.3463 EKtot = 77905.7847 EPtot = -396037.1310 BOND = 1390.0386 ANGLE = 3821.2389 DIHED = 5373.1871 1-4 NB = 1779.3403 1-4 EEL = 24327.5218 VDWAALS = 52979.6706 EELEC = -485708.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7820E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 234463.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318132.1826 EKtot = 77896.1362 EPtot = -396028.3187 BOND = 1427.1265 ANGLE = 3769.1728 DIHED = 5380.9755 1-4 NB = 1748.6868 1-4 EEL = 24332.2666 VDWAALS = 52228.6941 EELEC = -484915.2410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5368E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 234464.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318132.2031 EKtot = 78371.9455 EPtot = -396504.1486 BOND = 1389.3179 ANGLE = 3721.1545 DIHED = 5365.1324 1-4 NB = 1811.0358 1-4 EEL = 24336.3655 VDWAALS = 52271.5718 EELEC = -485398.7265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 234465.000 TEMP(K) = 301.35 PRESS = 0.0 Etot = -318131.8128 EKtot = 78049.0337 EPtot = -396180.8465 BOND = 1362.5816 ANGLE = 3818.2466 DIHED = 5396.4417 1-4 NB = 1813.2649 1-4 EEL = 24323.2134 VDWAALS = 52325.3998 EELEC = -485219.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 234466.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318131.4197 EKtot = 78206.6212 EPtot = -396338.0410 BOND = 1452.6215 ANGLE = 3770.5651 DIHED = 5425.1798 1-4 NB = 1779.9202 1-4 EEL = 24256.7473 VDWAALS = 52863.2677 EELEC = -485886.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 234467.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318133.0434 EKtot = 78185.1470 EPtot = -396318.1904 BOND = 1385.4301 ANGLE = 3803.3212 DIHED = 5388.3552 1-4 NB = 1787.7348 1-4 EEL = 24298.4161 VDWAALS = 52273.6153 EELEC = -485255.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 234468.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318132.5173 EKtot = 78027.3028 EPtot = -396159.8202 BOND = 1390.4005 ANGLE = 3723.8574 DIHED = 5356.5020 1-4 NB = 1793.6216 1-4 EEL = 24304.6121 VDWAALS = 52283.2353 EELEC = -485012.0490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 234469.000 TEMP(K) = 299.96 PRESS = 0.0 Etot = -318130.2419 EKtot = 77687.1255 EPtot = -395817.3675 BOND = 1491.8757 ANGLE = 3781.0875 DIHED = 5419.9330 1-4 NB = 1757.1829 1-4 EEL = 24355.2762 VDWAALS = 52593.0626 EELEC = -485215.7855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 234470.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -318134.3667 EKtot = 78198.0389 EPtot = -396332.4056 BOND = 1383.1754 ANGLE = 3646.9573 DIHED = 5342.8217 1-4 NB = 1828.7674 1-4 EEL = 24400.7245 VDWAALS = 52498.4580 EELEC = -485433.3099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5894E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 234471.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318131.6908 EKtot = 77929.1163 EPtot = -396060.8071 BOND = 1415.5491 ANGLE = 3732.4980 DIHED = 5391.9267 1-4 NB = 1797.0358 1-4 EEL = 24459.7600 VDWAALS = 52650.3189 EELEC = -485507.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2177E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 234472.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318134.1900 EKtot = 78138.0280 EPtot = -396272.2180 BOND = 1396.4612 ANGLE = 3658.8612 DIHED = 5324.6363 1-4 NB = 1829.4158 1-4 EEL = 24419.6292 VDWAALS = 52864.7335 EELEC = -485765.9552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 234473.000 TEMP(K) = 300.26 PRESS = 0.0 Etot = -318131.6329 EKtot = 77764.8971 EPtot = -395896.5300 BOND = 1432.2643 ANGLE = 3705.7935 DIHED = 5397.4138 1-4 NB = 1771.8164 1-4 EEL = 24295.2929 VDWAALS = 52204.9251 EELEC = -484704.0359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1189E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 234474.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318133.0815 EKtot = 77893.6769 EPtot = -396026.7584 BOND = 1477.6084 ANGLE = 3711.7776 DIHED = 5370.8566 1-4 NB = 1779.4776 1-4 EEL = 24361.2195 VDWAALS = 52889.2030 EELEC = -485616.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 234475.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318131.2592 EKtot = 77945.2192 EPtot = -396076.4783 BOND = 1421.6021 ANGLE = 3829.4751 DIHED = 5358.8470 1-4 NB = 1790.9988 1-4 EEL = 24380.6683 VDWAALS = 53422.1340 EELEC = -486280.2034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6247E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 234476.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318134.0119 EKtot = 77845.8871 EPtot = -395979.8990 BOND = 1416.4871 ANGLE = 3810.7588 DIHED = 5359.8578 1-4 NB = 1788.4099 1-4 EEL = 24392.6606 VDWAALS = 52129.8909 EELEC = -484877.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 234477.000 TEMP(K) = 300.18 PRESS = 0.0 Etot = -318132.1827 EKtot = 77743.8490 EPtot = -395876.0316 BOND = 1429.6048 ANGLE = 3795.8652 DIHED = 5358.4803 1-4 NB = 1790.4834 1-4 EEL = 24344.9891 VDWAALS = 52194.0970 EELEC = -484789.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9515E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 234478.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318135.1950 EKtot = 78073.6946 EPtot = -396208.8896 BOND = 1412.0577 ANGLE = 3763.3115 DIHED = 5345.9460 1-4 NB = 1763.3976 1-4 EEL = 24356.6487 VDWAALS = 52809.9011 EELEC = -485660.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6655E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 234479.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318133.7815 EKtot = 78108.7997 EPtot = -396242.5812 BOND = 1377.1471 ANGLE = 3840.4991 DIHED = 5352.1915 1-4 NB = 1814.8007 1-4 EEL = 24391.9027 VDWAALS = 52502.0124 EELEC = -485521.1346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9385E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 234480.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318133.7077 EKtot = 78116.1035 EPtot = -396249.8113 BOND = 1450.2553 ANGLE = 3749.7541 DIHED = 5398.8878 1-4 NB = 1779.1168 1-4 EEL = 24388.0708 VDWAALS = 52257.0972 EELEC = -485272.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 234481.000 TEMP(K) = 301.21 PRESS = 0.0 Etot = -318131.9684 EKtot = 78011.0306 EPtot = -396142.9989 BOND = 1430.6527 ANGLE = 3710.8799 DIHED = 5437.8423 1-4 NB = 1809.1503 1-4 EEL = 24324.0642 VDWAALS = 52543.5524 EELEC = -485399.1408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 234482.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -318132.9828 EKtot = 78362.2885 EPtot = -396495.2713 BOND = 1389.0701 ANGLE = 3718.0344 DIHED = 5364.8182 1-4 NB = 1809.5910 1-4 EEL = 24355.9478 VDWAALS = 52113.6706 EELEC = -485246.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 234483.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -318133.5038 EKtot = 78158.2954 EPtot = -396291.7991 BOND = 1432.9232 ANGLE = 3765.3522 DIHED = 5340.1877 1-4 NB = 1773.0485 1-4 EEL = 24354.7152 VDWAALS = 52744.2426 EELEC = -485702.2686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7592E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 234484.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318132.1961 EKtot = 78140.4011 EPtot = -396272.5972 BOND = 1447.0721 ANGLE = 3870.3311 DIHED = 5336.3075 1-4 NB = 1783.6906 1-4 EEL = 24330.5919 VDWAALS = 52881.4995 EELEC = -485922.0899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5314E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 234485.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -318132.0553 EKtot = 78227.4051 EPtot = -396359.4603 BOND = 1406.7382 ANGLE = 3723.3098 DIHED = 5384.5289 1-4 NB = 1782.9061 1-4 EEL = 24345.6419 VDWAALS = 52861.6964 EELEC = -485864.2817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 234486.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -318132.7792 EKtot = 78403.6177 EPtot = -396536.3969 BOND = 1401.0067 ANGLE = 3757.5773 DIHED = 5374.0542 1-4 NB = 1805.2522 1-4 EEL = 24348.2654 VDWAALS = 52446.0777 EELEC = -485668.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 234487.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318132.5555 EKtot = 78044.2162 EPtot = -396176.7718 BOND = 1392.0398 ANGLE = 3724.0676 DIHED = 5357.5598 1-4 NB = 1807.5287 1-4 EEL = 24360.0468 VDWAALS = 52339.6413 EELEC = -485157.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 234488.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318132.1247 EKtot = 77884.0339 EPtot = -396016.1586 BOND = 1375.2617 ANGLE = 3750.2601 DIHED = 5357.5574 1-4 NB = 1758.8138 1-4 EEL = 24329.9734 VDWAALS = 51559.1693 EELEC = -484147.1943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8066E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 234489.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318133.0060 EKtot = 78075.6141 EPtot = -396208.6201 BOND = 1442.3995 ANGLE = 3744.1718 DIHED = 5394.7066 1-4 NB = 1805.8357 1-4 EEL = 24320.5932 VDWAALS = 52819.7771 EELEC = -485736.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 234490.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -318132.4692 EKtot = 78156.0578 EPtot = -396288.5270 BOND = 1374.9137 ANGLE = 3823.0895 DIHED = 5382.8934 1-4 NB = 1786.4800 1-4 EEL = 24347.0950 VDWAALS = 52655.5082 EELEC = -485658.5068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7715E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 234491.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318133.1442 EKtot = 78108.5482 EPtot = -396241.6924 BOND = 1434.3873 ANGLE = 3740.1551 DIHED = 5375.6318 1-4 NB = 1792.9624 1-4 EEL = 24314.9659 VDWAALS = 52172.2192 EELEC = -485072.0141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6356E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 234492.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318132.0643 EKtot = 77917.2881 EPtot = -396049.3524 BOND = 1363.9853 ANGLE = 3740.5003 DIHED = 5381.3684 1-4 NB = 1773.8373 1-4 EEL = 24390.2967 VDWAALS = 52888.2905 EELEC = -485587.6309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 234493.000 TEMP(K) = 300.47 PRESS = 0.0 Etot = -318132.0360 EKtot = 77820.1346 EPtot = -395952.1707 BOND = 1388.2325 ANGLE = 3690.6909 DIHED = 5373.6575 1-4 NB = 1800.8837 1-4 EEL = 24398.0874 VDWAALS = 51755.3596 EELEC = -484359.0823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2639E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 234494.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -318133.4479 EKtot = 78410.4858 EPtot = -396543.9337 BOND = 1389.2924 ANGLE = 3715.6952 DIHED = 5357.0001 1-4 NB = 1800.7237 1-4 EEL = 24328.1578 VDWAALS = 52343.5158 EELEC = -485478.3187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6301E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 234495.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318132.7635 EKtot = 78145.9212 EPtot = -396278.6847 BOND = 1400.6127 ANGLE = 3711.3878 DIHED = 5395.8764 1-4 NB = 1786.9332 1-4 EEL = 24363.8184 VDWAALS = 52842.3351 EELEC = -485779.6483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9211E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 234496.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -318132.5493 EKtot = 78276.2863 EPtot = -396408.8356 BOND = 1430.3919 ANGLE = 3719.2588 DIHED = 5347.1466 1-4 NB = 1747.9998 1-4 EEL = 24278.6527 VDWAALS = 52291.6556 EELEC = -485223.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7875E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 234497.000 TEMP(K) = 301.09 PRESS = 0.0 Etot = -318131.0507 EKtot = 77979.3376 EPtot = -396110.3884 BOND = 1435.2955 ANGLE = 3688.6072 DIHED = 5357.3886 1-4 NB = 1776.4596 1-4 EEL = 24419.4141 VDWAALS = 52729.9751 EELEC = -485517.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7335E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 234498.000 TEMP(K) = 300.72 PRESS = 0.0 Etot = -318131.9142 EKtot = 77885.6995 EPtot = -396017.6137 BOND = 1383.8939 ANGLE = 3722.5142 DIHED = 5363.5305 1-4 NB = 1779.7213 1-4 EEL = 24354.4816 VDWAALS = 52793.0405 EELEC = -485414.7956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 234499.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318131.7318 EKtot = 78144.3022 EPtot = -396276.0340 BOND = 1388.3383 ANGLE = 3686.6478 DIHED = 5363.9299 1-4 NB = 1812.9753 1-4 EEL = 24365.2653 VDWAALS = 52054.3024 EELEC = -484947.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4343E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 234500.000 TEMP(K) = 300.15 PRESS = 0.0 Etot = -318131.3517 EKtot = 77737.3156 EPtot = -395868.6672 BOND = 1426.2924 ANGLE = 3636.8170 DIHED = 5410.8382 1-4 NB = 1776.2315 1-4 EEL = 24358.3897 VDWAALS = 52589.6212 EELEC = -485066.8573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9016E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 234501.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -318132.1323 EKtot = 78211.2268 EPtot = -396343.3590 BOND = 1341.4842 ANGLE = 3745.8242 DIHED = 5375.4960 1-4 NB = 1801.3237 1-4 EEL = 24380.6236 VDWAALS = 52256.0032 EELEC = -485244.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8151E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 234502.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318133.0024 EKtot = 78208.2953 EPtot = -396341.2977 BOND = 1357.6239 ANGLE = 3649.9852 DIHED = 5403.1191 1-4 NB = 1809.4051 1-4 EEL = 24406.5459 VDWAALS = 52659.7088 EELEC = -485627.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9676E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 234503.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -318132.5661 EKtot = 78237.5679 EPtot = -396370.1341 BOND = 1359.1194 ANGLE = 3718.8496 DIHED = 5382.5572 1-4 NB = 1812.0576 1-4 EEL = 24435.6597 VDWAALS = 52027.8710 EELEC = -485106.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9381E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 234504.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -318133.1889 EKtot = 78321.0947 EPtot = -396454.2836 BOND = 1394.3429 ANGLE = 3749.8290 DIHED = 5366.4360 1-4 NB = 1783.7502 1-4 EEL = 24296.6721 VDWAALS = 52932.6513 EELEC = -485977.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 234505.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -318131.7313 EKtot = 78300.3228 EPtot = -396432.0541 BOND = 1407.4034 ANGLE = 3717.7508 DIHED = 5373.9341 1-4 NB = 1770.2265 1-4 EEL = 24310.8759 VDWAALS = 52461.0075 EELEC = -485473.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 234506.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318132.2679 EKtot = 78066.3744 EPtot = -396198.6422 BOND = 1389.7096 ANGLE = 3789.3210 DIHED = 5382.7748 1-4 NB = 1760.7997 1-4 EEL = 24351.4246 VDWAALS = 52360.0485 EELEC = -485232.7203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7137E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 234507.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318134.3280 EKtot = 77994.5306 EPtot = -396128.8586 BOND = 1399.2827 ANGLE = 3669.1420 DIHED = 5409.9802 1-4 NB = 1817.3308 1-4 EEL = 24308.0683 VDWAALS = 52852.0553 EELEC = -485584.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 234508.000 TEMP(K) = 300.86 PRESS = 0.0 Etot = -318133.2853 EKtot = 77921.2918 EPtot = -396054.5772 BOND = 1357.6992 ANGLE = 3738.9500 DIHED = 5403.2634 1-4 NB = 1798.2248 1-4 EEL = 24372.3624 VDWAALS = 52645.6221 EELEC = -485370.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9845E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 234509.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318132.2053 EKtot = 78224.9009 EPtot = -396357.1062 BOND = 1439.8593 ANGLE = 3671.8793 DIHED = 5363.7049 1-4 NB = 1800.2274 1-4 EEL = 24364.0856 VDWAALS = 52055.1874 EELEC = -485052.0501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 234510.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318132.5127 EKtot = 78108.8036 EPtot = -396241.3164 BOND = 1397.2662 ANGLE = 3677.2441 DIHED = 5426.1881 1-4 NB = 1801.8713 1-4 EEL = 24313.4104 VDWAALS = 51757.2696 EELEC = -484614.5660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 234511.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318132.4927 EKtot = 78060.2540 EPtot = -396192.7467 BOND = 1411.6115 ANGLE = 3709.0189 DIHED = 5372.7821 1-4 NB = 1784.0360 1-4 EEL = 24339.0319 VDWAALS = 53092.3610 EELEC = -485901.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3008E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 234512.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -318131.8356 EKtot = 77999.6732 EPtot = -396131.5088 BOND = 1427.7202 ANGLE = 3726.3895 DIHED = 5364.2757 1-4 NB = 1794.9339 1-4 EEL = 24302.2146 VDWAALS = 52927.2513 EELEC = -485674.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 234513.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318133.8003 EKtot = 78009.9950 EPtot = -396143.7953 BOND = 1358.8366 ANGLE = 3696.6755 DIHED = 5346.5696 1-4 NB = 1798.0660 1-4 EEL = 24394.1552 VDWAALS = 52375.3023 EELEC = -485113.4006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 234514.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318132.2718 EKtot = 78032.4753 EPtot = -396164.7471 BOND = 1409.4720 ANGLE = 3646.6646 DIHED = 5378.7088 1-4 NB = 1799.8981 1-4 EEL = 24381.0249 VDWAALS = 52393.1104 EELEC = -485173.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 234515.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -318132.1754 EKtot = 78285.0160 EPtot = -396417.1914 BOND = 1359.8492 ANGLE = 3690.8215 DIHED = 5355.5985 1-4 NB = 1779.7785 1-4 EEL = 24426.8813 VDWAALS = 52453.9631 EELEC = -485484.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7555E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 234516.000 TEMP(K) = 301.31 PRESS = 0.0 Etot = -318132.2811 EKtot = 78036.2217 EPtot = -396168.5028 BOND = 1363.2963 ANGLE = 3654.6497 DIHED = 5368.2807 1-4 NB = 1774.5647 1-4 EEL = 24379.3775 VDWAALS = 52735.7880 EELEC = -485444.4597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9068E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 234517.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318131.1155 EKtot = 78183.7134 EPtot = -396314.8289 BOND = 1355.8963 ANGLE = 3722.6665 DIHED = 5373.7139 1-4 NB = 1793.1838 1-4 EEL = 24368.3918 VDWAALS = 52651.0088 EELEC = -485579.6899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 234518.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318134.3596 EKtot = 77853.5213 EPtot = -395987.8809 BOND = 1389.3652 ANGLE = 3674.7254 DIHED = 5380.2051 1-4 NB = 1783.2870 1-4 EEL = 24430.4508 VDWAALS = 52586.5531 EELEC = -485232.4675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 234519.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318130.5733 EKtot = 77971.0104 EPtot = -396101.5837 BOND = 1399.0018 ANGLE = 3773.7563 DIHED = 5348.1484 1-4 NB = 1763.2650 1-4 EEL = 24340.8155 VDWAALS = 52125.0275 EELEC = -484851.5982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7597E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 234520.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318135.7618 EKtot = 78359.6479 EPtot = -396495.4097 BOND = 1346.8299 ANGLE = 3652.3089 DIHED = 5295.2790 1-4 NB = 1815.1675 1-4 EEL = 24428.3115 VDWAALS = 52712.8111 EELEC = -485746.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 234521.000 TEMP(K) = 300.55 PRESS = 0.0 Etot = -318133.4798 EKtot = 77839.6004 EPtot = -395973.0801 BOND = 1346.6481 ANGLE = 3714.9030 DIHED = 5367.3754 1-4 NB = 1820.2877 1-4 EEL = 24354.2952 VDWAALS = 52378.7855 EELEC = -484955.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3897E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 234522.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318133.2953 EKtot = 78030.6412 EPtot = -396163.9366 BOND = 1348.0425 ANGLE = 3689.7705 DIHED = 5351.4383 1-4 NB = 1843.6429 1-4 EEL = 24388.2031 VDWAALS = 52125.6230 EELEC = -484910.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 234523.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -318132.9666 EKtot = 77988.7205 EPtot = -396121.6871 BOND = 1361.9772 ANGLE = 3718.4024 DIHED = 5368.6580 1-4 NB = 1784.4829 1-4 EEL = 24339.2308 VDWAALS = 52855.5058 EELEC = -485549.9442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 234524.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318132.7750 EKtot = 78262.9557 EPtot = -396395.7308 BOND = 1384.8899 ANGLE = 3702.4371 DIHED = 5355.5661 1-4 NB = 1781.7112 1-4 EEL = 24367.4773 VDWAALS = 52354.8392 EELEC = -485342.6516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 234525.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318133.1450 EKtot = 78059.7232 EPtot = -396192.8682 BOND = 1410.2735 ANGLE = 3785.0674 DIHED = 5394.4931 1-4 NB = 1812.3828 1-4 EEL = 24292.1994 VDWAALS = 52218.0299 EELEC = -485105.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 234526.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318133.7667 EKtot = 78002.8142 EPtot = -396136.5808 BOND = 1393.8211 ANGLE = 3725.3235 DIHED = 5359.4980 1-4 NB = 1792.8613 1-4 EEL = 24348.4501 VDWAALS = 52461.9005 EELEC = -485218.4354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 234527.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318132.6613 EKtot = 78097.1240 EPtot = -396229.7853 BOND = 1425.0990 ANGLE = 3695.3933 DIHED = 5317.5597 1-4 NB = 1784.0913 1-4 EEL = 24329.1909 VDWAALS = 52208.8112 EELEC = -484989.9308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6048E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 234528.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318132.6938 EKtot = 78029.8752 EPtot = -396162.5691 BOND = 1378.0329 ANGLE = 3658.2153 DIHED = 5363.6379 1-4 NB = 1799.1193 1-4 EEL = 24434.3806 VDWAALS = 52869.5999 EELEC = -485665.5549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4131E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 234529.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318132.1750 EKtot = 77995.4773 EPtot = -396127.6522 BOND = 1402.2863 ANGLE = 3755.4787 DIHED = 5353.2244 1-4 NB = 1803.7297 1-4 EEL = 24380.5454 VDWAALS = 52616.0032 EELEC = -485438.9199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2316E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 234530.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318132.3504 EKtot = 78023.8861 EPtot = -396156.2365 BOND = 1414.5761 ANGLE = 3697.8805 DIHED = 5386.2998 1-4 NB = 1753.1668 1-4 EEL = 24389.3014 VDWAALS = 52306.0377 EELEC = -485103.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 234531.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318133.3114 EKtot = 78086.9281 EPtot = -396220.2395 BOND = 1342.9753 ANGLE = 3606.7478 DIHED = 5354.1773 1-4 NB = 1778.1334 1-4 EEL = 24302.3878 VDWAALS = 52673.3549 EELEC = -485278.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7485E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 234532.000 TEMP(K) = 300.84 PRESS = 0.0 Etot = -318132.3672 EKtot = 77916.3099 EPtot = -396048.6771 BOND = 1399.0961 ANGLE = 3593.7979 DIHED = 5352.6626 1-4 NB = 1770.5264 1-4 EEL = 24369.2962 VDWAALS = 52748.5153 EELEC = -485282.5717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7625E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 234533.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -318132.6691 EKtot = 78101.2685 EPtot = -396233.9377 BOND = 1376.7277 ANGLE = 3617.4728 DIHED = 5396.1475 1-4 NB = 1789.7736 1-4 EEL = 24357.8367 VDWAALS = 52637.6631 EELEC = -485409.5591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 234534.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318133.4066 EKtot = 78172.5453 EPtot = -396305.9519 BOND = 1374.7482 ANGLE = 3671.4633 DIHED = 5365.5816 1-4 NB = 1784.3844 1-4 EEL = 24323.7299 VDWAALS = 52540.7467 EELEC = -485366.6060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2832E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 234535.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318132.2610 EKtot = 78126.5984 EPtot = -396258.8594 BOND = 1315.6510 ANGLE = 3680.8758 DIHED = 5413.1831 1-4 NB = 1808.8205 1-4 EEL = 24442.8668 VDWAALS = 52777.1956 EELEC = -485697.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2997E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 234536.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318132.5266 EKtot = 78079.3197 EPtot = -396211.8464 BOND = 1363.1416 ANGLE = 3676.6579 DIHED = 5358.2675 1-4 NB = 1770.7444 1-4 EEL = 24277.4502 VDWAALS = 53005.9588 EELEC = -485664.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 234537.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318133.5653 EKtot = 78296.6182 EPtot = -396430.1835 BOND = 1365.8531 ANGLE = 3728.2349 DIHED = 5407.6590 1-4 NB = 1774.0589 1-4 EEL = 24333.6274 VDWAALS = 52685.8033 EELEC = -485725.4202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7042E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 234538.000 TEMP(K) = 301.14 PRESS = 0.0 Etot = -318131.1222 EKtot = 77992.4788 EPtot = -396123.6010 BOND = 1409.9680 ANGLE = 3629.7276 DIHED = 5330.4802 1-4 NB = 1770.8174 1-4 EEL = 24387.9914 VDWAALS = 52420.9434 EELEC = -485073.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5656E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 234539.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -318133.4518 EKtot = 78140.3566 EPtot = -396273.8085 BOND = 1349.8152 ANGLE = 3718.2262 DIHED = 5369.9092 1-4 NB = 1782.5037 1-4 EEL = 24377.1261 VDWAALS = 52052.0823 EELEC = -484923.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 234540.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318131.8502 EKtot = 77939.7609 EPtot = -396071.6111 BOND = 1303.9795 ANGLE = 3716.4361 DIHED = 5376.8929 1-4 NB = 1799.3504 1-4 EEL = 24356.5101 VDWAALS = 52265.6617 EELEC = -484890.4419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 234541.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -318132.0996 EKtot = 78083.7901 EPtot = -396215.8897 BOND = 1344.1706 ANGLE = 3743.8903 DIHED = 5367.1822 1-4 NB = 1765.0707 1-4 EEL = 24380.7899 VDWAALS = 52470.1526 EELEC = -485287.1460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 234542.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318133.2052 EKtot = 78087.5122 EPtot = -396220.7174 BOND = 1376.6470 ANGLE = 3692.9711 DIHED = 5365.5908 1-4 NB = 1769.7429 1-4 EEL = 24339.3358 VDWAALS = 52627.6973 EELEC = -485392.7024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2982E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 234543.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318133.7485 EKtot = 78160.8557 EPtot = -396294.6042 BOND = 1346.4493 ANGLE = 3643.6544 DIHED = 5409.6316 1-4 NB = 1770.6314 1-4 EEL = 24389.3363 VDWAALS = 52977.2341 EELEC = -485831.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 234544.000 TEMP(K) = 301.27 PRESS = 0.0 Etot = -318132.9639 EKtot = 78026.6499 EPtot = -396159.6138 BOND = 1426.7169 ANGLE = 3666.4729 DIHED = 5424.9531 1-4 NB = 1794.8441 1-4 EEL = 24382.1812 VDWAALS = 52227.7626 EELEC = -485082.5446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1591E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 234545.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318132.5683 EKtot = 78064.8143 EPtot = -396197.3826 BOND = 1339.0464 ANGLE = 3726.2830 DIHED = 5343.0152 1-4 NB = 1773.3025 1-4 EEL = 24444.4369 VDWAALS = 52709.3407 EELEC = -485532.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 234546.000 TEMP(K) = 300.78 PRESS = 0.0 Etot = -318132.4389 EKtot = 77899.6737 EPtot = -396032.1126 BOND = 1393.8627 ANGLE = 3687.1703 DIHED = 5391.4025 1-4 NB = 1764.3411 1-4 EEL = 24355.6058 VDWAALS = 52911.6272 EELEC = -485536.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 234547.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -318133.9671 EKtot = 78384.7613 EPtot = -396518.7284 BOND = 1424.7598 ANGLE = 3680.6928 DIHED = 5381.1230 1-4 NB = 1790.2427 1-4 EEL = 24385.9690 VDWAALS = 52645.7383 EELEC = -485827.2541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6679E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 234548.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318131.5475 EKtot = 78306.3855 EPtot = -396437.9331 BOND = 1347.9038 ANGLE = 3751.8146 DIHED = 5375.8932 1-4 NB = 1797.3042 1-4 EEL = 24443.3638 VDWAALS = 52243.8990 EELEC = -485398.1115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7389E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 234549.000 TEMP(K) = 300.16 PRESS = 0.0 Etot = -318132.9936 EKtot = 77740.5652 EPtot = -395873.5589 BOND = 1376.4673 ANGLE = 3747.0180 DIHED = 5340.0746 1-4 NB = 1807.9664 1-4 EEL = 24380.7464 VDWAALS = 52726.5896 EELEC = -485252.4210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5929E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 234550.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318133.4396 EKtot = 78266.8393 EPtot = -396400.2790 BOND = 1343.3786 ANGLE = 3754.6370 DIHED = 5379.8656 1-4 NB = 1800.9145 1-4 EEL = 24360.4147 VDWAALS = 52779.9889 EELEC = -485819.4783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6636E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 234551.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318133.4796 EKtot = 78203.5736 EPtot = -396337.0531 BOND = 1360.6810 ANGLE = 3809.7057 DIHED = 5402.4630 1-4 NB = 1757.5049 1-4 EEL = 24365.6622 VDWAALS = 52657.2208 EELEC = -485690.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7119E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 234552.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -318133.7618 EKtot = 78272.6304 EPtot = -396406.3922 BOND = 1368.7224 ANGLE = 3752.8105 DIHED = 5301.4513 1-4 NB = 1749.5914 1-4 EEL = 24316.2647 VDWAALS = 52751.3024 EELEC = -485646.5348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1955E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 234553.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318133.6450 EKtot = 78072.0985 EPtot = -396205.7435 BOND = 1368.8029 ANGLE = 3743.4015 DIHED = 5313.9245 1-4 NB = 1815.6958 1-4 EEL = 24313.5846 VDWAALS = 52525.8713 EELEC = -485287.0240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 234554.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318134.3297 EKtot = 78064.1015 EPtot = -396198.4312 BOND = 1353.0197 ANGLE = 3698.7670 DIHED = 5347.6937 1-4 NB = 1804.9991 1-4 EEL = 24363.3243 VDWAALS = 52740.8722 EELEC = -485507.1072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8749E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 234555.000 TEMP(K) = 300.77 PRESS = 0.0 Etot = -318131.6267 EKtot = 77897.1828 EPtot = -396028.8095 BOND = 1426.2043 ANGLE = 3746.9584 DIHED = 5371.0633 1-4 NB = 1789.4628 1-4 EEL = 24399.1911 VDWAALS = 52541.5167 EELEC = -485303.2061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7528E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 234556.000 TEMP(K) = 300.53 PRESS = 0.0 Etot = -318132.9153 EKtot = 77836.5645 EPtot = -395969.4798 BOND = 1423.8041 ANGLE = 3662.5354 DIHED = 5394.0544 1-4 NB = 1785.6572 1-4 EEL = 24356.3488 VDWAALS = 52642.6399 EELEC = -485234.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2904E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 234557.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -318133.4610 EKtot = 78067.5544 EPtot = -396201.0154 BOND = 1451.6226 ANGLE = 3717.2968 DIHED = 5319.8301 1-4 NB = 1787.3756 1-4 EEL = 24357.2118 VDWAALS = 52602.6764 EELEC = -485437.0288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9348E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 234558.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -318134.1567 EKtot = 78232.2052 EPtot = -396366.3619 BOND = 1434.7291 ANGLE = 3625.3259 DIHED = 5389.5762 1-4 NB = 1790.9734 1-4 EEL = 24336.3253 VDWAALS = 52386.8386 EELEC = -485330.1304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2063E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 234559.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318133.8745 EKtot = 78053.9463 EPtot = -396187.8208 BOND = 1406.4996 ANGLE = 3772.7774 DIHED = 5366.6715 1-4 NB = 1770.4646 1-4 EEL = 24375.1206 VDWAALS = 52628.9995 EELEC = -485508.3541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9146E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 234560.000 TEMP(K) = 300.60 PRESS = 0.0 Etot = -318132.6822 EKtot = 77852.8119 EPtot = -395985.4941 BOND = 1409.9919 ANGLE = 3741.4501 DIHED = 5410.1648 1-4 NB = 1788.3569 1-4 EEL = 24370.1094 VDWAALS = 52295.9008 EELEC = -485001.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 234561.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -318131.9119 EKtot = 78133.1463 EPtot = -396265.0582 BOND = 1398.5935 ANGLE = 3824.0842 DIHED = 5338.1197 1-4 NB = 1777.6063 1-4 EEL = 24361.5823 VDWAALS = 52482.5561 EELEC = -485447.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 234562.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318132.5223 EKtot = 78077.8131 EPtot = -396210.3355 BOND = 1428.6992 ANGLE = 3771.5267 DIHED = 5355.1025 1-4 NB = 1805.7011 1-4 EEL = 24378.4927 VDWAALS = 52346.7985 EELEC = -485296.6562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 234563.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318133.3023 EKtot = 78344.8840 EPtot = -396478.1863 BOND = 1343.5629 ANGLE = 3735.3800 DIHED = 5372.2550 1-4 NB = 1803.5655 1-4 EEL = 24398.8633 VDWAALS = 52696.0336 EELEC = -485827.8466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 234564.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318133.0877 EKtot = 78240.0378 EPtot = -396373.1255 BOND = 1428.7079 ANGLE = 3647.7018 DIHED = 5327.2800 1-4 NB = 1817.2397 1-4 EEL = 24395.7002 VDWAALS = 52294.6365 EELEC = -485284.3916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6330E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 234565.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -318132.4083 EKtot = 78437.0164 EPtot = -396569.4247 BOND = 1377.5648 ANGLE = 3733.5653 DIHED = 5385.6468 1-4 NB = 1804.8551 1-4 EEL = 24373.1960 VDWAALS = 52758.4455 EELEC = -486002.6982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 234566.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318133.6360 EKtot = 78056.3378 EPtot = -396189.9738 BOND = 1388.2607 ANGLE = 3752.9716 DIHED = 5379.7912 1-4 NB = 1805.1582 1-4 EEL = 24406.0573 VDWAALS = 52826.6743 EELEC = -485748.8871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7145E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 234567.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318133.4692 EKtot = 78121.2682 EPtot = -396254.7374 BOND = 1390.6209 ANGLE = 3794.6811 DIHED = 5324.1231 1-4 NB = 1810.7439 1-4 EEL = 24404.1976 VDWAALS = 52323.3618 EELEC = -485302.4657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 234568.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318133.3176 EKtot = 78135.1630 EPtot = -396268.4805 BOND = 1454.5701 ANGLE = 3742.7554 DIHED = 5371.5609 1-4 NB = 1758.8646 1-4 EEL = 24290.1412 VDWAALS = 52720.6499 EELEC = -485607.0226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2511E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 234569.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318132.9792 EKtot = 78160.4538 EPtot = -396293.4330 BOND = 1382.2146 ANGLE = 3715.3771 DIHED = 5343.2356 1-4 NB = 1799.0754 1-4 EEL = 24401.5750 VDWAALS = 52384.6014 EELEC = -485319.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1694E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 234570.000 TEMP(K) = 300.36 PRESS = 0.0 Etot = -318132.9450 EKtot = 77791.2471 EPtot = -395924.1921 BOND = 1373.0285 ANGLE = 3688.1274 DIHED = 5348.3181 1-4 NB = 1817.1357 1-4 EEL = 24373.4532 VDWAALS = 52792.3912 EELEC = -485316.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 234571.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -318132.8810 EKtot = 78382.7087 EPtot = -396515.5897 BOND = 1390.5870 ANGLE = 3762.5341 DIHED = 5367.9643 1-4 NB = 1797.1777 1-4 EEL = 24379.0283 VDWAALS = 52649.1314 EELEC = -485862.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 234572.000 TEMP(K) = 301.30 PRESS = 0.0 Etot = -318135.5195 EKtot = 78034.7721 EPtot = -396170.2916 BOND = 1392.2806 ANGLE = 3706.3149 DIHED = 5393.4163 1-4 NB = 1799.7925 1-4 EEL = 24369.1737 VDWAALS = 52995.5883 EELEC = -485826.8578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 234573.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318132.4618 EKtot = 77947.6122 EPtot = -396080.0741 BOND = 1375.6905 ANGLE = 3785.8387 DIHED = 5361.2306 1-4 NB = 1781.9026 1-4 EEL = 24400.4153 VDWAALS = 52697.3160 EELEC = -485482.4678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 234574.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318134.2466 EKtot = 78079.3090 EPtot = -396213.5556 BOND = 1414.1595 ANGLE = 3698.0317 DIHED = 5357.6860 1-4 NB = 1781.9704 1-4 EEL = 24316.1532 VDWAALS = 52320.7968 EELEC = -485102.3533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 234575.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318134.1543 EKtot = 78136.5608 EPtot = -396270.7151 BOND = 1432.5030 ANGLE = 3731.1255 DIHED = 5371.7172 1-4 NB = 1771.3353 1-4 EEL = 24308.2323 VDWAALS = 52582.1878 EELEC = -485467.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 234576.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318132.4309 EKtot = 77937.1854 EPtot = -396069.6163 BOND = 1380.8194 ANGLE = 3655.1213 DIHED = 5388.7259 1-4 NB = 1829.7023 1-4 EEL = 24389.9304 VDWAALS = 52183.8423 EELEC = -484897.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 234577.000 TEMP(K) = 301.36 PRESS = 0.0 Etot = -318132.4209 EKtot = 78051.4743 EPtot = -396183.8952 BOND = 1378.0516 ANGLE = 3744.5466 DIHED = 5351.7434 1-4 NB = 1789.2549 1-4 EEL = 24383.7682 VDWAALS = 52176.4265 EELEC = -485007.6864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9981E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 234578.000 TEMP(K) = 301.15 PRESS = 0.0 Etot = -318133.9650 EKtot = 77995.4428 EPtot = -396129.4079 BOND = 1337.3209 ANGLE = 3708.3558 DIHED = 5364.1847 1-4 NB = 1805.3089 1-4 EEL = 24450.4244 VDWAALS = 52474.3088 EELEC = -485269.3112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 234579.000 TEMP(K) = 300.30 PRESS = 0.0 Etot = -318133.1766 EKtot = 77776.3611 EPtot = -395909.5377 BOND = 1383.9350 ANGLE = 3755.0988 DIHED = 5379.6248 1-4 NB = 1788.9164 1-4 EEL = 24407.2067 VDWAALS = 52662.4257 EELEC = -485286.7451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 234580.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -318133.6798 EKtot = 78335.8201 EPtot = -396469.4999 BOND = 1359.8033 ANGLE = 3771.2835 DIHED = 5431.5678 1-4 NB = 1807.2379 1-4 EEL = 24405.3254 VDWAALS = 52480.5578 EELEC = -485725.2756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3589E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 234581.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318132.2911 EKtot = 78182.0007 EPtot = -396314.2918 BOND = 1404.4204 ANGLE = 3711.6537 DIHED = 5363.7888 1-4 NB = 1759.6118 1-4 EEL = 24334.3519 VDWAALS = 52065.4946 EELEC = -484953.6132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 234582.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318132.9182 EKtot = 78176.0225 EPtot = -396308.9407 BOND = 1456.2844 ANGLE = 3754.2183 DIHED = 5366.4733 1-4 NB = 1783.5258 1-4 EEL = 24326.1649 VDWAALS = 52237.4085 EELEC = -485233.0159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 234583.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -318133.3491 EKtot = 78181.8528 EPtot = -396315.2019 BOND = 1389.1090 ANGLE = 3706.7605 DIHED = 5388.5854 1-4 NB = 1794.5730 1-4 EEL = 24320.9559 VDWAALS = 52108.4660 EELEC = -485023.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1646E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 234584.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318132.8344 EKtot = 78020.5763 EPtot = -396153.4107 BOND = 1399.8297 ANGLE = 3786.1892 DIHED = 5331.5189 1-4 NB = 1808.9893 1-4 EEL = 24490.1217 VDWAALS = 52081.7199 EELEC = -485051.7794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8917E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 234585.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -318133.0679 EKtot = 77948.4690 EPtot = -396081.5369 BOND = 1421.8417 ANGLE = 3712.6863 DIHED = 5359.7499 1-4 NB = 1805.1187 1-4 EEL = 24350.1752 VDWAALS = 52106.1920 EELEC = -484837.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 234586.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318134.8777 EKtot = 78079.7590 EPtot = -396214.6367 BOND = 1373.6683 ANGLE = 3762.1452 DIHED = 5358.4552 1-4 NB = 1810.0831 1-4 EEL = 24391.8019 VDWAALS = 52672.1648 EELEC = -485582.9553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 234587.000 TEMP(K) = 300.68 PRESS = 0.0 Etot = -318135.7546 EKtot = 77873.2266 EPtot = -396008.9813 BOND = 1407.0823 ANGLE = 3708.9031 DIHED = 5396.2219 1-4 NB = 1763.0119 1-4 EEL = 24405.2992 VDWAALS = 51983.5094 EELEC = -484673.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7106E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 234588.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -318134.1231 EKtot = 78317.1306 EPtot = -396451.2537 BOND = 1390.1995 ANGLE = 3816.9194 DIHED = 5415.3247 1-4 NB = 1765.2461 1-4 EEL = 24354.9429 VDWAALS = 52556.6697 EELEC = -485750.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7671E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 234589.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -318134.4646 EKtot = 78007.5820 EPtot = -396142.0466 BOND = 1391.9601 ANGLE = 3724.0898 DIHED = 5399.3372 1-4 NB = 1776.7072 1-4 EEL = 24409.7612 VDWAALS = 52908.3624 EELEC = -485752.2644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8713E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 234590.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318133.7330 EKtot = 77880.0323 EPtot = -396013.7654 BOND = 1439.4759 ANGLE = 3706.3128 DIHED = 5376.6129 1-4 NB = 1777.1628 1-4 EEL = 24323.2808 VDWAALS = 52717.7133 EELEC = -485354.3239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6369E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 234591.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -318135.8228 EKtot = 77938.5166 EPtot = -396074.3393 BOND = 1387.7363 ANGLE = 3712.9012 DIHED = 5337.5619 1-4 NB = 1763.4595 1-4 EEL = 24353.0869 VDWAALS = 52427.7916 EELEC = -485056.8766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7771E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 234592.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -318133.8756 EKtot = 78216.1996 EPtot = -396350.0752 BOND = 1437.5164 ANGLE = 3736.6648 DIHED = 5351.3244 1-4 NB = 1781.8934 1-4 EEL = 24398.5293 VDWAALS = 52034.0192 EELEC = -485090.0228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5619E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 234593.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318134.3208 EKtot = 78013.1799 EPtot = -396147.5007 BOND = 1412.0506 ANGLE = 3676.5789 DIHED = 5368.6756 1-4 NB = 1757.0880 1-4 EEL = 24396.1765 VDWAALS = 51997.9109 EELEC = -484755.9812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 234594.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318132.7194 EKtot = 77966.9218 EPtot = -396099.6412 BOND = 1456.3104 ANGLE = 3754.6990 DIHED = 5356.0187 1-4 NB = 1775.9671 1-4 EEL = 24344.3467 VDWAALS = 52822.4815 EELEC = -485609.4647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 234595.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318135.1376 EKtot = 78344.7380 EPtot = -396479.8756 BOND = 1430.5243 ANGLE = 3738.4545 DIHED = 5394.7145 1-4 NB = 1798.9798 1-4 EEL = 24351.3958 VDWAALS = 53134.5429 EELEC = -486328.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4285E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 234596.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318132.0295 EKtot = 78152.4261 EPtot = -396284.4556 BOND = 1411.4907 ANGLE = 3836.0504 DIHED = 5364.1252 1-4 NB = 1781.4228 1-4 EEL = 24374.6501 VDWAALS = 52693.5371 EELEC = -485745.7318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 234597.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318133.3513 EKtot = 78108.6427 EPtot = -396241.9940 BOND = 1426.2153 ANGLE = 3787.8669 DIHED = 5409.5012 1-4 NB = 1787.4372 1-4 EEL = 24392.3729 VDWAALS = 52569.3592 EELEC = -485614.7467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4203E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 234598.000 TEMP(K) = 301.07 PRESS = 0.0 Etot = -318132.7041 EKtot = 77976.0517 EPtot = -396108.7559 BOND = 1400.9773 ANGLE = 3697.0743 DIHED = 5399.4456 1-4 NB = 1831.4270 1-4 EEL = 24448.4841 VDWAALS = 51961.4527 EELEC = -484847.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 234599.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318132.7829 EKtot = 77892.3255 EPtot = -396025.1084 BOND = 1401.5477 ANGLE = 3735.4444 DIHED = 5362.2206 1-4 NB = 1785.8816 1-4 EEL = 24337.8737 VDWAALS = 52284.2986 EELEC = -484932.3751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 234600.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318133.0583 EKtot = 78125.2395 EPtot = -396258.2979 BOND = 1429.3397 ANGLE = 3703.0487 DIHED = 5438.5623 1-4 NB = 1763.6268 1-4 EEL = 24329.8178 VDWAALS = 52686.4862 EELEC = -485609.1794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8999E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 234601.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -318133.2558 EKtot = 78080.8225 EPtot = -396214.0783 BOND = 1381.1002 ANGLE = 3796.5033 DIHED = 5392.1233 1-4 NB = 1820.4872 1-4 EEL = 24371.9168 VDWAALS = 52432.2640 EELEC = -485408.4730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5422E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 234602.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -318132.1083 EKtot = 77886.0653 EPtot = -396018.1736 BOND = 1421.2674 ANGLE = 3775.3524 DIHED = 5353.7853 1-4 NB = 1773.6400 1-4 EEL = 24426.0529 VDWAALS = 52777.5026 EELEC = -485545.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2771E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 234603.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318132.9789 EKtot = 78282.7486 EPtot = -396415.7275 BOND = 1427.2116 ANGLE = 3771.7906 DIHED = 5401.9592 1-4 NB = 1763.9625 1-4 EEL = 24313.8625 VDWAALS = 52446.2500 EELEC = -485540.7640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 234604.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318132.4199 EKtot = 78171.6139 EPtot = -396304.0338 BOND = 1401.1201 ANGLE = 3795.2996 DIHED = 5407.0160 1-4 NB = 1778.0623 1-4 EEL = 24342.1993 VDWAALS = 52333.8400 EELEC = -485361.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 234605.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318132.5666 EKtot = 78204.1994 EPtot = -396336.7661 BOND = 1410.3103 ANGLE = 3724.6147 DIHED = 5364.8233 1-4 NB = 1798.0146 1-4 EEL = 24374.8226 VDWAALS = 52363.4603 EELEC = -485372.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3511E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 234606.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318133.8089 EKtot = 78073.3834 EPtot = -396207.1923 BOND = 1375.2492 ANGLE = 3760.6217 DIHED = 5376.0351 1-4 NB = 1793.1411 1-4 EEL = 24367.9574 VDWAALS = 52627.6067 EELEC = -485507.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7470E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 234607.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -318132.9915 EKtot = 78241.7087 EPtot = -396374.7002 BOND = 1439.8673 ANGLE = 3806.5285 DIHED = 5386.5609 1-4 NB = 1777.0141 1-4 EEL = 24349.7977 VDWAALS = 52898.1479 EELEC = -486032.6167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 234608.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -318133.4941 EKtot = 77972.5546 EPtot = -396106.0487 BOND = 1368.1865 ANGLE = 3767.6889 DIHED = 5382.7802 1-4 NB = 1812.3606 1-4 EEL = 24350.9300 VDWAALS = 52371.2425 EELEC = -485159.2374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 234609.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318133.3843 EKtot = 78106.8843 EPtot = -396240.2686 BOND = 1389.5711 ANGLE = 3722.1657 DIHED = 5426.0330 1-4 NB = 1760.0337 1-4 EEL = 24354.7754 VDWAALS = 52499.3276 EELEC = -485392.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 234610.000 TEMP(K) = 300.92 PRESS = 0.0 Etot = -318133.1370 EKtot = 77937.4024 EPtot = -396070.5394 BOND = 1338.8418 ANGLE = 3769.5897 DIHED = 5368.3904 1-4 NB = 1794.3583 1-4 EEL = 24363.1087 VDWAALS = 52223.7766 EELEC = -484928.6050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7264E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 234611.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -318132.4405 EKtot = 78188.6405 EPtot = -396321.0810 BOND = 1415.4381 ANGLE = 3714.7000 DIHED = 5365.4688 1-4 NB = 1785.4442 1-4 EEL = 24385.2058 VDWAALS = 52233.5647 EELEC = -485220.9025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 234612.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318133.0781 EKtot = 78171.4084 EPtot = -396304.4865 BOND = 1395.5158 ANGLE = 3730.0878 DIHED = 5370.5477 1-4 NB = 1834.5675 1-4 EEL = 24420.0110 VDWAALS = 52792.4181 EELEC = -485847.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 234613.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318133.5506 EKtot = 78270.2706 EPtot = -396403.8212 BOND = 1361.9462 ANGLE = 3641.5054 DIHED = 5344.7866 1-4 NB = 1811.8645 1-4 EEL = 24391.2448 VDWAALS = 52445.2553 EELEC = -485400.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3939E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 234614.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318133.3141 EKtot = 78032.3480 EPtot = -396165.6621 BOND = 1415.3764 ANGLE = 3714.5424 DIHED = 5367.0896 1-4 NB = 1740.5946 1-4 EEL = 24333.7279 VDWAALS = 52167.5844 EELEC = -484904.5774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 234615.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318133.4179 EKtot = 78109.5833 EPtot = -396243.0012 BOND = 1416.6220 ANGLE = 3739.7512 DIHED = 5333.5083 1-4 NB = 1792.1859 1-4 EEL = 24343.4335 VDWAALS = 52099.3644 EELEC = -484967.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1835E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 234616.000 TEMP(K) = 300.71 PRESS = 0.0 Etot = -318132.9640 EKtot = 77881.5053 EPtot = -396014.4693 BOND = 1382.2091 ANGLE = 3752.6380 DIHED = 5368.6658 1-4 NB = 1817.2442 1-4 EEL = 24356.7833 VDWAALS = 52600.8074 EELEC = -485292.8170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 234617.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -318131.9630 EKtot = 78143.1047 EPtot = -396275.0678 BOND = 1396.2254 ANGLE = 3781.6364 DIHED = 5382.3701 1-4 NB = 1768.4291 1-4 EEL = 24373.6959 VDWAALS = 52680.7118 EELEC = -485658.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3648E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 234618.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -318133.3854 EKtot = 78120.6457 EPtot = -396254.0310 BOND = 1414.7915 ANGLE = 3724.4716 DIHED = 5378.0465 1-4 NB = 1804.7260 1-4 EEL = 24316.8236 VDWAALS = 52848.3220 EELEC = -485741.2123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 234619.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -318133.2615 EKtot = 78148.5129 EPtot = -396281.7743 BOND = 1421.4680 ANGLE = 3748.8384 DIHED = 5382.5264 1-4 NB = 1786.8377 1-4 EEL = 24375.3530 VDWAALS = 52462.6480 EELEC = -485459.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 234620.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318132.5438 EKtot = 78094.3314 EPtot = -396226.8752 BOND = 1374.9703 ANGLE = 3757.5644 DIHED = 5373.8130 1-4 NB = 1807.6384 1-4 EEL = 24390.6116 VDWAALS = 52107.5498 EELEC = -485039.0229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 234621.000 TEMP(K) = 299.88 PRESS = 0.0 Etot = -318132.1843 EKtot = 77667.8671 EPtot = -395800.0514 BOND = 1456.8389 ANGLE = 3739.5318 DIHED = 5353.2711 1-4 NB = 1776.7824 1-4 EEL = 24347.2829 VDWAALS = 52415.6196 EELEC = -484889.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3220E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 234622.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -318133.3535 EKtot = 78056.3084 EPtot = -396189.6618 BOND = 1335.3689 ANGLE = 3691.9778 DIHED = 5416.2013 1-4 NB = 1770.2621 1-4 EEL = 24386.2350 VDWAALS = 52442.2080 EELEC = -485231.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 234623.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -318135.3883 EKtot = 78223.3169 EPtot = -396358.7053 BOND = 1370.5239 ANGLE = 3722.6828 DIHED = 5416.1680 1-4 NB = 1812.4283 1-4 EEL = 24372.6603 VDWAALS = 52403.5612 EELEC = -485456.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7666E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 234624.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318133.4553 EKtot = 78110.5610 EPtot = -396244.0162 BOND = 1372.5119 ANGLE = 3647.2551 DIHED = 5376.8820 1-4 NB = 1826.0763 1-4 EEL = 24459.1210 VDWAALS = 52180.4370 EELEC = -485106.2995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2704E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 234625.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318133.4378 EKtot = 78107.1835 EPtot = -396240.6213 BOND = 1422.9898 ANGLE = 3659.8872 DIHED = 5408.0567 1-4 NB = 1787.2226 1-4 EEL = 24323.1445 VDWAALS = 52368.0371 EELEC = -485209.9591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3708E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 234626.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318133.5435 EKtot = 77846.0143 EPtot = -395979.5578 BOND = 1419.4016 ANGLE = 3656.8553 DIHED = 5329.9329 1-4 NB = 1805.5715 1-4 EEL = 24385.5028 VDWAALS = 51802.9359 EELEC = -484379.7578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 234627.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -318133.1976 EKtot = 78208.1395 EPtot = -396341.3371 BOND = 1366.5957 ANGLE = 3717.3649 DIHED = 5370.7485 1-4 NB = 1804.7867 1-4 EEL = 24373.0443 VDWAALS = 52558.5263 EELEC = -485532.4034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8417E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 234628.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318133.2828 EKtot = 78124.7043 EPtot = -396257.9871 BOND = 1357.8593 ANGLE = 3656.8337 DIHED = 5402.6172 1-4 NB = 1800.2543 1-4 EEL = 24419.3094 VDWAALS = 52272.3480 EELEC = -485167.2089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5994E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 234629.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -318131.6117 EKtot = 78271.4658 EPtot = -396403.0776 BOND = 1392.9893 ANGLE = 3725.2700 DIHED = 5363.7540 1-4 NB = 1791.1688 1-4 EEL = 24331.6135 VDWAALS = 52501.1546 EELEC = -485509.0277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 234630.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318133.6868 EKtot = 78087.2170 EPtot = -396220.9037 BOND = 1384.2865 ANGLE = 3625.2043 DIHED = 5378.6399 1-4 NB = 1783.5271 1-4 EEL = 24414.6723 VDWAALS = 51760.9819 EELEC = -484568.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2360E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 234631.000 TEMP(K) = 300.70 PRESS = 0.0 Etot = -318132.4730 EKtot = 77878.5462 EPtot = -396011.0191 BOND = 1380.8971 ANGLE = 3765.9906 DIHED = 5399.0811 1-4 NB = 1789.4157 1-4 EEL = 24418.9536 VDWAALS = 52643.0192 EELEC = -485408.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9114E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 234632.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -318133.3424 EKtot = 77957.2316 EPtot = -396090.5740 BOND = 1326.9753 ANGLE = 3745.9198 DIHED = 5395.5553 1-4 NB = 1819.3825 1-4 EEL = 24350.7546 VDWAALS = 52526.9090 EELEC = -485256.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 234633.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318133.8211 EKtot = 77804.8018 EPtot = -395938.6229 BOND = 1378.0539 ANGLE = 3628.8437 DIHED = 5421.6440 1-4 NB = 1806.9613 1-4 EEL = 24451.6537 VDWAALS = 52750.8752 EELEC = -485376.6548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 234634.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -318132.7877 EKtot = 78022.1440 EPtot = -396154.9317 BOND = 1359.9923 ANGLE = 3704.0403 DIHED = 5362.6233 1-4 NB = 1817.7943 1-4 EEL = 24386.8089 VDWAALS = 52324.1284 EELEC = -485110.3192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 234635.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318133.3380 EKtot = 78195.7535 EPtot = -396329.0915 BOND = 1406.7288 ANGLE = 3758.1297 DIHED = 5383.8778 1-4 NB = 1778.2987 1-4 EEL = 24342.9075 VDWAALS = 52550.9920 EELEC = -485550.0260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4125E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 234636.000 TEMP(K) = 301.44 PRESS = 0.0 Etot = -318132.7219 EKtot = 78071.5961 EPtot = -396204.3180 BOND = 1389.7464 ANGLE = 3740.9755 DIHED = 5376.3307 1-4 NB = 1762.3068 1-4 EEL = 24312.7480 VDWAALS = 52313.3812 EELEC = -485099.8066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8854E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 234637.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318133.3623 EKtot = 78351.9176 EPtot = -396485.2799 BOND = 1360.6171 ANGLE = 3685.6313 DIHED = 5364.6861 1-4 NB = 1761.4689 1-4 EEL = 24360.8575 VDWAALS = 52780.0429 EELEC = -485798.5838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6116E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 234638.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318132.1694 EKtot = 78293.9880 EPtot = -396426.1574 BOND = 1376.9178 ANGLE = 3648.4320 DIHED = 5381.4165 1-4 NB = 1843.6256 1-4 EEL = 24412.4260 VDWAALS = 52227.1173 EELEC = -485316.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3826E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 234639.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318133.2613 EKtot = 78251.6096 EPtot = -396384.8709 BOND = 1409.7857 ANGLE = 3682.0367 DIHED = 5396.5955 1-4 NB = 1779.2857 1-4 EEL = 24388.0024 VDWAALS = 51941.7985 EELEC = -484982.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5502E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 234640.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -318133.3047 EKtot = 78320.6743 EPtot = -396453.9790 BOND = 1402.9414 ANGLE = 3675.0806 DIHED = 5340.3239 1-4 NB = 1785.0624 1-4 EEL = 24403.7108 VDWAALS = 51935.6425 EELEC = -484996.7405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5724E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 234641.000 TEMP(K) = 301.11 PRESS = 0.0 Etot = -318132.6777 EKtot = 77985.9221 EPtot = -396118.5999 BOND = 1370.6260 ANGLE = 3686.9374 DIHED = 5321.7959 1-4 NB = 1802.3155 1-4 EEL = 24388.6478 VDWAALS = 52615.0900 EELEC = -485304.0125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 234642.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318132.9905 EKtot = 78284.1721 EPtot = -396417.1626 BOND = 1354.2498 ANGLE = 3757.9869 DIHED = 5393.3191 1-4 NB = 1780.7052 1-4 EEL = 24353.0829 VDWAALS = 52436.9547 EELEC = -485493.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 234643.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -318133.2879 EKtot = 78172.4062 EPtot = -396305.6941 BOND = 1385.7507 ANGLE = 3708.5936 DIHED = 5397.6071 1-4 NB = 1800.0959 1-4 EEL = 24425.4123 VDWAALS = 52388.5092 EELEC = -485411.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6109E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 234644.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -318132.3929 EKtot = 78077.9579 EPtot = -396210.3508 BOND = 1398.1162 ANGLE = 3743.5773 DIHED = 5387.6663 1-4 NB = 1800.2694 1-4 EEL = 24422.1261 VDWAALS = 52237.4277 EELEC = -485199.5339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7390E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 234645.000 TEMP(K) = 300.74 PRESS = 0.0 Etot = -318133.6362 EKtot = 77888.5260 EPtot = -396022.1622 BOND = 1391.4641 ANGLE = 3786.2483 DIHED = 5347.8396 1-4 NB = 1812.7259 1-4 EEL = 24438.7400 VDWAALS = 52643.7447 EELEC = -485442.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5475E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 234646.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318133.0238 EKtot = 78062.2458 EPtot = -396195.2696 BOND = 1403.0451 ANGLE = 3692.9083 DIHED = 5374.4177 1-4 NB = 1804.1057 1-4 EEL = 24333.9792 VDWAALS = 51959.7343 EELEC = -484763.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4071E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 234647.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318132.6454 EKtot = 78303.8097 EPtot = -396436.4551 BOND = 1403.5814 ANGLE = 3726.3008 DIHED = 5348.0785 1-4 NB = 1777.3895 1-4 EEL = 24467.8138 VDWAALS = 52610.9859 EELEC = -485770.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5739E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 234648.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318134.4068 EKtot = 78146.6943 EPtot = -396281.1010 BOND = 1369.6164 ANGLE = 3677.7018 DIHED = 5366.9149 1-4 NB = 1787.2127 1-4 EEL = 24381.6104 VDWAALS = 52194.1238 EELEC = -485058.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2891E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 234649.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318132.1305 EKtot = 77788.8956 EPtot = -395921.0261 BOND = 1405.4752 ANGLE = 3762.0969 DIHED = 5386.4931 1-4 NB = 1807.2684 1-4 EEL = 24355.3456 VDWAALS = 52433.2439 EELEC = -485070.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9319E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 234650.000 TEMP(K) = 300.58 PRESS = 0.0 Etot = -318132.2236 EKtot = 77847.6379 EPtot = -395979.8615 BOND = 1437.5770 ANGLE = 3755.1729 DIHED = 5354.4461 1-4 NB = 1755.0625 1-4 EEL = 24411.4582 VDWAALS = 51940.2214 EELEC = -484633.7996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3491E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 234651.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318134.1559 EKtot = 78244.1747 EPtot = -396378.3306 BOND = 1392.9014 ANGLE = 3704.6595 DIHED = 5390.5522 1-4 NB = 1806.7307 1-4 EEL = 24447.3922 VDWAALS = 52469.2327 EELEC = -485589.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6104E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 234652.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -318132.3125 EKtot = 78235.3010 EPtot = -396367.6136 BOND = 1413.1194 ANGLE = 3741.5406 DIHED = 5380.5665 1-4 NB = 1770.4476 1-4 EEL = 24377.5432 VDWAALS = 52027.6265 EELEC = -485078.4574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5132E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 234653.000 TEMP(K) = 300.95 PRESS = 0.0 Etot = -318132.9930 EKtot = 77944.4933 EPtot = -396077.4864 BOND = 1393.7123 ANGLE = 3679.2573 DIHED = 5387.6357 1-4 NB = 1793.5014 1-4 EEL = 24418.6275 VDWAALS = 52171.0452 EELEC = -484921.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6957E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 234654.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -318132.6929 EKtot = 78109.8693 EPtot = -396242.5621 BOND = 1414.7728 ANGLE = 3686.5502 DIHED = 5350.7586 1-4 NB = 1799.4543 1-4 EEL = 24344.5944 VDWAALS = 52669.5190 EELEC = -485508.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 234655.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -318131.6179 EKtot = 78066.6040 EPtot = -396198.2219 BOND = 1409.6306 ANGLE = 3757.6361 DIHED = 5371.1573 1-4 NB = 1793.5202 1-4 EEL = 24445.4697 VDWAALS = 52867.0880 EELEC = -485842.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 234656.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -318133.0975 EKtot = 78154.7307 EPtot = -396287.8282 BOND = 1423.7393 ANGLE = 3657.6097 DIHED = 5366.3123 1-4 NB = 1768.5147 1-4 EEL = 24325.5483 VDWAALS = 52936.8068 EELEC = -485766.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 234657.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318133.0100 EKtot = 78184.9982 EPtot = -396318.0082 BOND = 1424.2518 ANGLE = 3761.3654 DIHED = 5375.7954 1-4 NB = 1769.2967 1-4 EEL = 24366.9027 VDWAALS = 52676.7535 EELEC = -485692.3738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7224E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 234658.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318133.0996 EKtot = 78085.6748 EPtot = -396218.7745 BOND = 1399.5414 ANGLE = 3734.7507 DIHED = 5393.9674 1-4 NB = 1777.2618 1-4 EEL = 24343.7934 VDWAALS = 52283.5286 EELEC = -485151.6178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 234659.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318132.8871 EKtot = 78075.7259 EPtot = -396208.6129 BOND = 1437.9643 ANGLE = 3712.0484 DIHED = 5398.5956 1-4 NB = 1809.8534 1-4 EEL = 24417.4726 VDWAALS = 52837.3549 EELEC = -485821.9022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 234660.000 TEMP(K) = 300.83 PRESS = 0.0 Etot = -318131.3909 EKtot = 77912.3729 EPtot = -396043.7638 BOND = 1400.2693 ANGLE = 3709.3917 DIHED = 5398.4422 1-4 NB = 1792.1301 1-4 EEL = 24335.3589 VDWAALS = 53026.7878 EELEC = -485706.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3688E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 234661.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318132.2401 EKtot = 78052.2720 EPtot = -396184.5121 BOND = 1463.7820 ANGLE = 3738.8272 DIHED = 5393.2381 1-4 NB = 1783.7114 1-4 EEL = 24333.8164 VDWAALS = 52148.6718 EELEC = -485046.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9761E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 234662.000 TEMP(K) = 300.90 PRESS = 0.0 Etot = -318133.6732 EKtot = 77931.3582 EPtot = -396065.0313 BOND = 1415.1502 ANGLE = 3656.1682 DIHED = 5376.4971 1-4 NB = 1791.7886 1-4 EEL = 24324.5315 VDWAALS = 52474.8535 EELEC = -485104.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 234663.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -318132.3651 EKtot = 78306.6320 EPtot = -396438.9971 BOND = 1346.8705 ANGLE = 3692.8187 DIHED = 5343.4892 1-4 NB = 1805.4646 1-4 EEL = 24384.1847 VDWAALS = 52226.8269 EELEC = -485238.6518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 234664.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318132.7819 EKtot = 78097.0632 EPtot = -396229.8451 BOND = 1429.1243 ANGLE = 3700.3341 DIHED = 5342.9832 1-4 NB = 1791.5570 1-4 EEL = 24359.1608 VDWAALS = 52792.7589 EELEC = -485645.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3043E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 234665.000 TEMP(K) = 300.57 PRESS = 0.0 Etot = -318133.1280 EKtot = 77846.2333 EPtot = -395979.3612 BOND = 1415.5624 ANGLE = 3691.2502 DIHED = 5405.6424 1-4 NB = 1801.1078 1-4 EEL = 24380.9543 VDWAALS = 52500.6320 EELEC = -485174.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 234666.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318131.6516 EKtot = 77855.0546 EPtot = -395986.7062 BOND = 1392.1088 ANGLE = 3691.4828 DIHED = 5374.0534 1-4 NB = 1802.9144 1-4 EEL = 24465.7717 VDWAALS = 51646.9749 EELEC = -484360.0123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7190E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 234667.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318132.9913 EKtot = 78170.3450 EPtot = -396303.3363 BOND = 1415.0571 ANGLE = 3685.9889 DIHED = 5397.5012 1-4 NB = 1766.9048 1-4 EEL = 24353.5705 VDWAALS = 52853.0364 EELEC = -485775.3951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5108E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 234668.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -318133.7038 EKtot = 78259.1327 EPtot = -396392.8365 BOND = 1342.4230 ANGLE = 3672.3012 DIHED = 5367.3369 1-4 NB = 1820.4186 1-4 EEL = 24422.8210 VDWAALS = 53417.3966 EELEC = -486435.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 234669.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318132.4379 EKtot = 78219.3606 EPtot = -396351.7985 BOND = 1389.1868 ANGLE = 3728.4417 DIHED = 5388.8661 1-4 NB = 1763.8027 1-4 EEL = 24307.2502 VDWAALS = 52690.4228 EELEC = -485619.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 234670.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318132.6394 EKtot = 77910.2674 EPtot = -396042.9068 BOND = 1383.4308 ANGLE = 3680.0840 DIHED = 5342.1818 1-4 NB = 1799.4303 1-4 EEL = 24350.6618 VDWAALS = 53132.5284 EELEC = -485731.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7402E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 234671.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -318133.0856 EKtot = 78343.5302 EPtot = -396476.6159 BOND = 1402.0636 ANGLE = 3709.4617 DIHED = 5337.5586 1-4 NB = 1782.6633 1-4 EEL = 24371.8408 VDWAALS = 52565.3459 EELEC = -485645.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 234672.000 TEMP(K) = 300.76 PRESS = 0.0 Etot = -318131.8168 EKtot = 77896.0275 EPtot = -396027.8444 BOND = 1408.3997 ANGLE = 3705.6627 DIHED = 5323.6219 1-4 NB = 1768.9759 1-4 EEL = 24350.9951 VDWAALS = 51811.8685 EELEC = -484397.3682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9266E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 234673.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318132.4690 EKtot = 78096.8835 EPtot = -396229.3525 BOND = 1340.5211 ANGLE = 3680.4136 DIHED = 5370.1151 1-4 NB = 1769.9405 1-4 EEL = 24347.6931 VDWAALS = 52574.7114 EELEC = -485312.7472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5568E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 234674.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318131.3091 EKtot = 78075.9016 EPtot = -396207.2107 BOND = 1367.0922 ANGLE = 3697.4441 DIHED = 5383.5266 1-4 NB = 1794.6508 1-4 EEL = 24390.1558 VDWAALS = 52178.2613 EELEC = -485018.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5387E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 234675.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318132.1920 EKtot = 78184.4386 EPtot = -396316.6306 BOND = 1381.3561 ANGLE = 3711.3221 DIHED = 5316.5845 1-4 NB = 1768.7390 1-4 EEL = 24360.4038 VDWAALS = 52239.6504 EELEC = -485094.6866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 234676.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -318133.2806 EKtot = 78551.8981 EPtot = -396685.1787 BOND = 1409.4289 ANGLE = 3612.8450 DIHED = 5323.2747 1-4 NB = 1783.1816 1-4 EEL = 24431.8081 VDWAALS = 52332.5573 EELEC = -485578.2743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3613E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 234677.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318132.2633 EKtot = 78221.9582 EPtot = -396354.2215 BOND = 1405.2027 ANGLE = 3645.6398 DIHED = 5368.7608 1-4 NB = 1786.4494 1-4 EEL = 24395.6227 VDWAALS = 52045.2135 EELEC = -485001.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7956E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 234678.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318132.8966 EKtot = 78368.0554 EPtot = -396500.9519 BOND = 1364.0671 ANGLE = 3672.3762 DIHED = 5369.1405 1-4 NB = 1760.3145 1-4 EEL = 24387.6910 VDWAALS = 52428.6440 EELEC = -485483.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1802E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 234679.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -318132.5866 EKtot = 78278.5184 EPtot = -396411.1050 BOND = 1335.9892 ANGLE = 3722.6675 DIHED = 5347.1729 1-4 NB = 1798.0393 1-4 EEL = 24389.6863 VDWAALS = 52737.9906 EELEC = -485742.6508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1093E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 234680.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -318132.3314 EKtot = 78254.8378 EPtot = -396387.1692 BOND = 1363.1519 ANGLE = 3618.4217 DIHED = 5367.8628 1-4 NB = 1808.2902 1-4 EEL = 24385.0720 VDWAALS = 52983.5277 EELEC = -485913.4955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 234681.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -318131.9476 EKtot = 78092.5681 EPtot = -396224.5156 BOND = 1372.6996 ANGLE = 3719.9279 DIHED = 5424.0932 1-4 NB = 1808.3695 1-4 EEL = 24385.9091 VDWAALS = 52671.3555 EELEC = -485606.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9570E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 234682.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -318133.1863 EKtot = 78362.5177 EPtot = -396495.7040 BOND = 1379.6789 ANGLE = 3668.0495 DIHED = 5400.2808 1-4 NB = 1798.7652 1-4 EEL = 24379.4929 VDWAALS = 52135.7613 EELEC = -485257.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 234683.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318133.2735 EKtot = 78128.7895 EPtot = -396262.0630 BOND = 1391.9330 ANGLE = 3679.1163 DIHED = 5374.7872 1-4 NB = 1812.8143 1-4 EEL = 24360.3544 VDWAALS = 52274.1398 EELEC = -485155.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6302E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 234684.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318130.5579 EKtot = 78106.2485 EPtot = -396236.8064 BOND = 1394.3012 ANGLE = 3743.8566 DIHED = 5379.3879 1-4 NB = 1777.7864 1-4 EEL = 24412.7535 VDWAALS = 52281.5854 EELEC = -485226.4774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7631E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 234685.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -318133.4074 EKtot = 78481.6602 EPtot = -396615.0676 BOND = 1357.2100 ANGLE = 3702.2052 DIHED = 5340.6803 1-4 NB = 1780.7725 1-4 EEL = 24384.1162 VDWAALS = 53032.7665 EELEC = -486212.8182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7462E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 234686.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318131.7390 EKtot = 78002.8854 EPtot = -396134.6244 BOND = 1409.2061 ANGLE = 3642.5545 DIHED = 5381.1683 1-4 NB = 1787.4817 1-4 EEL = 24421.7422 VDWAALS = 52138.8308 EELEC = -484915.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9310E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 234687.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -318132.9063 EKtot = 78134.7893 EPtot = -396267.6956 BOND = 1358.3194 ANGLE = 3674.5672 DIHED = 5382.5336 1-4 NB = 1803.7643 1-4 EEL = 24413.0331 VDWAALS = 52786.6506 EELEC = -485686.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2669E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 234688.000 TEMP(K) = 300.11 PRESS = 0.0 Etot = -318131.3215 EKtot = 77727.8018 EPtot = -395859.1234 BOND = 1378.2250 ANGLE = 3698.3408 DIHED = 5361.5835 1-4 NB = 1781.7824 1-4 EEL = 24416.7865 VDWAALS = 52080.0693 EELEC = -484575.9109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4222E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 234689.000 TEMP(K) = 300.50 PRESS = 0.0 Etot = -318132.2096 EKtot = 77828.1425 EPtot = -395960.3520 BOND = 1385.4022 ANGLE = 3741.0692 DIHED = 5412.4119 1-4 NB = 1793.5044 1-4 EEL = 24372.7960 VDWAALS = 52896.5072 EELEC = -485562.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9917E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 234690.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318134.9137 EKtot = 78293.6525 EPtot = -396428.5662 BOND = 1341.9633 ANGLE = 3655.1393 DIHED = 5336.7108 1-4 NB = 1789.6387 1-4 EEL = 24347.7157 VDWAALS = 52659.5117 EELEC = -485559.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8950E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 234691.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -318133.3218 EKtot = 78346.5335 EPtot = -396479.8554 BOND = 1424.8143 ANGLE = 3715.4313 DIHED = 5340.9781 1-4 NB = 1774.2106 1-4 EEL = 24370.9776 VDWAALS = 52160.6020 EELEC = -485266.8693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 234692.000 TEMP(K) = 300.75 PRESS = 0.0 Etot = -318132.5106 EKtot = 77891.8667 EPtot = -396024.3773 BOND = 1405.5852 ANGLE = 3682.0766 DIHED = 5416.3432 1-4 NB = 1788.6304 1-4 EEL = 24321.2932 VDWAALS = 52787.7044 EELEC = -485426.0103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 234693.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -318132.5911 EKtot = 78060.6596 EPtot = -396193.2506 BOND = 1389.5356 ANGLE = 3733.2770 DIHED = 5395.9863 1-4 NB = 1792.6429 1-4 EEL = 24373.9723 VDWAALS = 52675.1990 EELEC = -485553.8639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5225E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 234694.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -318132.3909 EKtot = 78166.9991 EPtot = -396299.3900 BOND = 1401.8563 ANGLE = 3753.5042 DIHED = 5405.3101 1-4 NB = 1752.1489 1-4 EEL = 24301.7518 VDWAALS = 52751.0093 EELEC = -485664.9705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 234695.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318132.2083 EKtot = 78163.3209 EPtot = -396295.5293 BOND = 1383.7008 ANGLE = 3694.1066 DIHED = 5385.2856 1-4 NB = 1796.4959 1-4 EEL = 24400.9777 VDWAALS = 52065.6766 EELEC = -485021.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8226E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 234696.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318132.8039 EKtot = 78251.4804 EPtot = -396384.2842 BOND = 1362.2638 ANGLE = 3779.6087 DIHED = 5353.5665 1-4 NB = 1808.4392 1-4 EEL = 24376.2147 VDWAALS = 52739.3425 EELEC = -485803.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3549E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 234697.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -318132.3108 EKtot = 78164.8000 EPtot = -396297.1108 BOND = 1433.4206 ANGLE = 3718.5884 DIHED = 5442.3371 1-4 NB = 1778.4049 1-4 EEL = 24382.1891 VDWAALS = 51940.8098 EELEC = -484992.8608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7731E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 234698.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -318133.2113 EKtot = 78125.0430 EPtot = -396258.2542 BOND = 1373.5534 ANGLE = 3764.0562 DIHED = 5376.1098 1-4 NB = 1780.4754 1-4 EEL = 24360.7767 VDWAALS = 52482.8295 EELEC = -485396.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 234699.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318132.7195 EKtot = 78303.0044 EPtot = -396435.7239 BOND = 1387.9663 ANGLE = 3702.5196 DIHED = 5367.2642 1-4 NB = 1808.5449 1-4 EEL = 24420.2958 VDWAALS = 52581.0133 EELEC = -485703.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5379E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 234700.000 TEMP(K) = 301.28 PRESS = 0.0 Etot = -318132.9148 EKtot = 78029.7036 EPtot = -396162.6184 BOND = 1382.7459 ANGLE = 3693.6552 DIHED = 5370.7244 1-4 NB = 1794.6467 1-4 EEL = 24391.6059 VDWAALS = 52410.9055 EELEC = -485206.9020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 234701.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318132.6755 EKtot = 78138.0935 EPtot = -396270.7691 BOND = 1373.5766 ANGLE = 3704.2712 DIHED = 5387.1474 1-4 NB = 1789.6763 1-4 EEL = 24395.9131 VDWAALS = 52656.7616 EELEC = -485578.1151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3233E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 234702.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318132.6380 EKtot = 78213.6475 EPtot = -396346.2855 BOND = 1368.3708 ANGLE = 3676.0882 DIHED = 5403.5240 1-4 NB = 1791.6827 1-4 EEL = 24397.1414 VDWAALS = 52690.6544 EELEC = -485673.7471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5299E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 234703.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -318131.6236 EKtot = 78324.3754 EPtot = -396455.9990 BOND = 1378.5318 ANGLE = 3684.6012 DIHED = 5384.7747 1-4 NB = 1767.8686 1-4 EEL = 24394.0034 VDWAALS = 52669.7622 EELEC = -485735.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 234704.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318133.6210 EKtot = 78239.6127 EPtot = -396373.2336 BOND = 1393.1662 ANGLE = 3671.2733 DIHED = 5378.0536 1-4 NB = 1776.6428 1-4 EEL = 24391.2784 VDWAALS = 52247.1508 EELEC = -485230.7987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 234705.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -318133.2811 EKtot = 78303.2544 EPtot = -396436.5355 BOND = 1390.5935 ANGLE = 3646.1569 DIHED = 5376.3963 1-4 NB = 1796.8849 1-4 EEL = 24353.0240 VDWAALS = 52153.4296 EELEC = -485153.0206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 234706.000 TEMP(K) = 300.39 PRESS = 0.0 Etot = -318131.3962 EKtot = 77800.3122 EPtot = -395931.7084 BOND = 1405.7815 ANGLE = 3740.3800 DIHED = 5310.5869 1-4 NB = 1793.4843 1-4 EEL = 24378.0297 VDWAALS = 52411.0307 EELEC = -484971.0017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6902E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 234707.000 TEMP(K) = 300.56 PRESS = 0.0 Etot = -318131.1198 EKtot = 77843.4075 EPtot = -395974.5272 BOND = 1410.5060 ANGLE = 3735.3197 DIHED = 5369.4476 1-4 NB = 1821.7190 1-4 EEL = 24350.5129 VDWAALS = 52629.6252 EELEC = -485291.6576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6908E-07 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 234708.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318133.4676 EKtot = 78199.8352 EPtot = -396333.3029 BOND = 1376.7747 ANGLE = 3664.7336 DIHED = 5372.8169 1-4 NB = 1815.1570 1-4 EEL = 24453.0018 VDWAALS = 52615.0634 EELEC = -485630.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 234709.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318132.8898 EKtot = 78127.4715 EPtot = -396260.3613 BOND = 1358.9782 ANGLE = 3692.0439 DIHED = 5350.3529 1-4 NB = 1795.6588 1-4 EEL = 24427.0210 VDWAALS = 52269.0786 EELEC = -485153.4946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 234710.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318133.6319 EKtot = 78339.4155 EPtot = -396473.0474 BOND = 1391.6640 ANGLE = 3683.2366 DIHED = 5357.2775 1-4 NB = 1818.8998 1-4 EEL = 24438.8846 VDWAALS = 52022.7415 EELEC = -485185.7514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 234711.000 TEMP(K) = 301.34 PRESS = 0.0 Etot = -318133.5628 EKtot = 78045.4678 EPtot = -396179.0306 BOND = 1397.1783 ANGLE = 3706.5821 DIHED = 5362.5588 1-4 NB = 1794.8116 1-4 EEL = 24363.5131 VDWAALS = 52346.3119 EELEC = -485149.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 234712.000 TEMP(K) = 300.41 PRESS = 0.0 Etot = -318132.8610 EKtot = 77803.5028 EPtot = -395936.3637 BOND = 1359.8917 ANGLE = 3696.8308 DIHED = 5326.2409 1-4 NB = 1804.7836 1-4 EEL = 24443.5710 VDWAALS = 51917.2015 EELEC = -484484.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5801E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 234713.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -318132.8069 EKtot = 78095.4769 EPtot = -396228.2838 BOND = 1426.9125 ANGLE = 3684.1053 DIHED = 5388.3168 1-4 NB = 1804.3997 1-4 EEL = 24451.5022 VDWAALS = 52352.2696 EELEC = -485335.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 234714.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318132.9566 EKtot = 78239.0403 EPtot = -396371.9970 BOND = 1388.7920 ANGLE = 3794.0297 DIHED = 5364.1073 1-4 NB = 1808.8842 1-4 EEL = 24330.5910 VDWAALS = 51923.8378 EELEC = -484982.2389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 234715.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -318132.8832 EKtot = 78452.1808 EPtot = -396585.0640 BOND = 1386.9662 ANGLE = 3740.5366 DIHED = 5346.4088 1-4 NB = 1769.8547 1-4 EEL = 24408.1167 VDWAALS = 52293.5199 EELEC = -485530.4669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6085E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 234716.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318132.6560 EKtot = 78282.5168 EPtot = -396415.1728 BOND = 1386.5270 ANGLE = 3730.8854 DIHED = 5415.8887 1-4 NB = 1815.3846 1-4 EEL = 24406.7200 VDWAALS = 52718.7677 EELEC = -485889.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8934E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 234717.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318133.4920 EKtot = 78358.9459 EPtot = -396492.4379 BOND = 1377.1736 ANGLE = 3737.9034 DIHED = 5391.3070 1-4 NB = 1775.2182 1-4 EEL = 24351.2143 VDWAALS = 52576.2898 EELEC = -485701.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 234718.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318131.9755 EKtot = 78196.4034 EPtot = -396328.3789 BOND = 1382.2041 ANGLE = 3700.5945 DIHED = 5386.1945 1-4 NB = 1818.6114 1-4 EEL = 24431.4311 VDWAALS = 52879.8861 EELEC = -485927.3006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5276E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 234719.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -318132.9653 EKtot = 78438.1075 EPtot = -396571.0728 BOND = 1426.1594 ANGLE = 3697.3159 DIHED = 5354.3430 1-4 NB = 1758.5171 1-4 EEL = 24339.1525 VDWAALS = 52459.8192 EELEC = -485606.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 234720.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -318132.3506 EKtot = 78244.4060 EPtot = -396376.7567 BOND = 1462.6903 ANGLE = 3670.8506 DIHED = 5372.7243 1-4 NB = 1765.4152 1-4 EEL = 24373.1480 VDWAALS = 52689.0207 EELEC = -485710.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 234721.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -318132.8249 EKtot = 78138.2730 EPtot = -396271.0979 BOND = 1371.8273 ANGLE = 3730.2944 DIHED = 5368.6442 1-4 NB = 1800.0863 1-4 EEL = 24374.9112 VDWAALS = 51655.6960 EELEC = -484572.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 234722.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -318133.6682 EKtot = 78202.2477 EPtot = -396335.9159 BOND = 1361.5930 ANGLE = 3701.2469 DIHED = 5339.1130 1-4 NB = 1795.7639 1-4 EEL = 24401.3538 VDWAALS = 52151.1647 EELEC = -485086.1513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7930E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 234723.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -318134.1478 EKtot = 78220.1247 EPtot = -396354.2725 BOND = 1357.0027 ANGLE = 3688.8249 DIHED = 5429.0895 1-4 NB = 1775.7661 1-4 EEL = 24410.0937 VDWAALS = 52278.1582 EELEC = -485293.2077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6033E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 234724.000 TEMP(K) = 300.06 PRESS = 0.0 Etot = -318133.2950 EKtot = 77714.5955 EPtot = -395847.8905 BOND = 1425.4351 ANGLE = 3773.5371 DIHED = 5343.4342 1-4 NB = 1752.5217 1-4 EEL = 24395.4402 VDWAALS = 53455.2677 EELEC = -485993.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 234725.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -318134.0542 EKtot = 78023.1787 EPtot = -396157.2328 BOND = 1357.8992 ANGLE = 3711.6171 DIHED = 5375.9658 1-4 NB = 1812.5874 1-4 EEL = 24336.4631 VDWAALS = 52219.3660 EELEC = -484971.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 234726.000 TEMP(K) = 301.08 PRESS = 0.0 Etot = -318132.7270 EKtot = 77977.4970 EPtot = -396110.2239 BOND = 1418.5175 ANGLE = 3745.6496 DIHED = 5390.0420 1-4 NB = 1800.9908 1-4 EEL = 24400.0558 VDWAALS = 52224.8303 EELEC = -485090.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9420E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 234727.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -318133.3242 EKtot = 78454.5156 EPtot = -396587.8399 BOND = 1452.6628 ANGLE = 3778.3472 DIHED = 5379.9597 1-4 NB = 1766.0135 1-4 EEL = 24364.0821 VDWAALS = 52683.7226 EELEC = -486012.6278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 234728.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318133.8514 EKtot = 78150.9767 EPtot = -396284.8280 BOND = 1389.8706 ANGLE = 3654.6301 DIHED = 5401.8983 1-4 NB = 1805.7367 1-4 EEL = 24456.3017 VDWAALS = 52396.8009 EELEC = -485390.0662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1862E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 234729.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -318131.8553 EKtot = 78219.0007 EPtot = -396350.8560 BOND = 1365.0361 ANGLE = 3784.9798 DIHED = 5376.0823 1-4 NB = 1821.1857 1-4 EEL = 24384.5315 VDWAALS = 53267.5850 EELEC = -486350.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9978E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 234730.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318131.7699 EKtot = 77945.6713 EPtot = -396077.4412 BOND = 1398.5171 ANGLE = 3676.5386 DIHED = 5448.7301 1-4 NB = 1820.6364 1-4 EEL = 24450.9304 VDWAALS = 52555.9174 EELEC = -485428.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6781E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 234731.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -318132.6061 EKtot = 78282.7433 EPtot = -396415.3493 BOND = 1453.9104 ANGLE = 3655.8034 DIHED = 5398.5313 1-4 NB = 1783.5976 1-4 EEL = 24364.4600 VDWAALS = 52452.8961 EELEC = -485524.5481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6494E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 234732.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -318131.7440 EKtot = 77982.7163 EPtot = -396114.4602 BOND = 1375.9779 ANGLE = 3656.7378 DIHED = 5364.4295 1-4 NB = 1803.8577 1-4 EEL = 24396.4437 VDWAALS = 52600.9209 EELEC = -485312.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 234733.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -318131.9947 EKtot = 78076.8998 EPtot = -396208.8945 BOND = 1337.0547 ANGLE = 3795.6639 DIHED = 5387.5233 1-4 NB = 1795.0853 1-4 EEL = 24429.0748 VDWAALS = 52622.5796 EELEC = -485575.8761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 234734.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -318132.2452 EKtot = 78263.7307 EPtot = -396395.9758 BOND = 1404.9992 ANGLE = 3744.6921 DIHED = 5380.0940 1-4 NB = 1787.4795 1-4 EEL = 24424.6792 VDWAALS = 52317.9354 EELEC = -485455.8551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 234735.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -318133.3522 EKtot = 78370.1727 EPtot = -396503.5249 BOND = 1369.1125 ANGLE = 3694.1164 DIHED = 5347.5221 1-4 NB = 1797.3006 1-4 EEL = 24345.8925 VDWAALS = 52039.8955 EELEC = -485097.3646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7909E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 234736.000 TEMP(K) = 300.61 PRESS = 0.0 Etot = -318132.8199 EKtot = 77855.9759 EPtot = -395988.7958 BOND = 1346.4852 ANGLE = 3749.7427 DIHED = 5395.1723 1-4 NB = 1779.9639 1-4 EEL = 24414.8926 VDWAALS = 52312.5912 EELEC = -484987.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 234737.000 TEMP(K) = 300.85 PRESS = 0.0 Etot = -318132.7159 EKtot = 77917.5371 EPtot = -396050.2530 BOND = 1385.4016 ANGLE = 3708.4044 DIHED = 5348.8991 1-4 NB = 1798.6338 1-4 EEL = 24444.0315 VDWAALS = 52487.5450 EELEC = -485223.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 234738.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -318130.9716 EKtot = 78295.1819 EPtot = -396426.1535 BOND = 1386.7512 ANGLE = 3747.2203 DIHED = 5347.0959 1-4 NB = 1765.5130 1-4 EEL = 24390.2595 VDWAALS = 52264.8659 EELEC = -485327.8593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7490E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 234739.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -318134.6825 EKtot = 78200.9565 EPtot = -396335.6389 BOND = 1389.3831 ANGLE = 3743.8296 DIHED = 5349.9085 1-4 NB = 1782.6412 1-4 EEL = 24376.7311 VDWAALS = 52133.9703 EELEC = -485112.1027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3821E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 234740.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -318134.3038 EKtot = 78371.7224 EPtot = -396506.0262 BOND = 1380.2674 ANGLE = 3690.0172 DIHED = 5390.8359 1-4 NB = 1789.5415 1-4 EEL = 24457.1772 VDWAALS = 52553.9356 EELEC = -485767.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3480E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 234741.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -318131.7190 EKtot = 78103.7877 EPtot = -396235.5067 BOND = 1383.7860 ANGLE = 3748.8529 DIHED = 5334.9632 1-4 NB = 1809.7603 1-4 EEL = 24387.8109 VDWAALS = 52478.7864 EELEC = -485379.4663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 234742.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318133.1443 EKtot = 78053.6919 EPtot = -396186.8362 BOND = 1432.2093 ANGLE = 3613.8950 DIHED = 5359.5054 1-4 NB = 1804.1983 1-4 EEL = 24430.3155 VDWAALS = 52555.4780 EELEC = -485382.4377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6624E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 234743.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -318132.7615 EKtot = 78175.9091 EPtot = -396308.6706 BOND = 1396.3095 ANGLE = 3659.2162 DIHED = 5328.3157 1-4 NB = 1766.1607 1-4 EEL = 24363.2530 VDWAALS = 52416.9421 EELEC = -485238.8679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 234744.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -318133.0002 EKtot = 78099.3313 EPtot = -396232.3316 BOND = 1379.4775 ANGLE = 3705.3202 DIHED = 5383.8534 1-4 NB = 1786.9636 1-4 EEL = 24359.6569 VDWAALS = 52140.2525 EELEC = -484987.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 234745.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318133.5691 EKtot = 78051.9680 EPtot = -396185.5371 BOND = 1397.7400 ANGLE = 3703.2456 DIHED = 5321.1332 1-4 NB = 1785.5588 1-4 EEL = 24367.6233 VDWAALS = 52840.2517 EELEC = -485601.0898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 234746.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -318131.7982 EKtot = 78204.8030 EPtot = -396336.6013 BOND = 1344.2323 ANGLE = 3805.9509 DIHED = 5333.5820 1-4 NB = 1767.8745 1-4 EEL = 24328.5012 VDWAALS = 52270.3168 EELEC = -485187.0590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 234747.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -318132.1404 EKtot = 77963.3585 EPtot = -396095.4990 BOND = 1383.0241 ANGLE = 3717.3612 DIHED = 5356.2353 1-4 NB = 1796.4921 1-4 EEL = 24360.8712 VDWAALS = 52861.9031 EELEC = -485571.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 234748.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -318132.0481 EKtot = 78161.3532 EPtot = -396293.4013 BOND = 1358.6220 ANGLE = 3684.9398 DIHED = 5385.0425 1-4 NB = 1767.5113 1-4 EEL = 24357.8179 VDWAALS = 52226.0685 EELEC = -485073.4033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1161E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 234749.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318131.7910 EKtot = 78003.2512 EPtot = -396135.0422 BOND = 1439.9926 ANGLE = 3744.2889 DIHED = 5350.1201 1-4 NB = 1742.0934 1-4 EEL = 24302.6742 VDWAALS = 52952.1523 EELEC = -485666.3637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5450E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 234750.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -318132.3292 EKtot = 78356.4697 EPtot = -396488.7989 BOND = 1370.3071 ANGLE = 3690.4866 DIHED = 5377.3789 1-4 NB = 1802.4416 1-4 EEL = 24408.2353 VDWAALS = 52398.3595 EELEC = -485536.0080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6693E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 234751.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -318131.5699 EKtot = 78145.9905 EPtot = -396277.5604 BOND = 1364.2742 ANGLE = 3697.2945 DIHED = 5346.2490 1-4 NB = 1826.5397 1-4 EEL = 24455.7112 VDWAALS = 51733.9417 EELEC = -484701.5706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3291E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 234752.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -318131.5440 EKtot = 78196.5837 EPtot = -396328.1277 BOND = 1397.6549 ANGLE = 3703.9304 DIHED = 5347.4005 1-4 NB = 1800.5749 1-4 EEL = 24391.9335 VDWAALS = 52597.3963 EELEC = -485567.0182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8218E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 234753.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -318132.4882 EKtot = 78280.4609 EPtot = -396412.9491 BOND = 1378.1943 ANGLE = 3614.5943 DIHED = 5370.0090 1-4 NB = 1801.7576 1-4 EEL = 24419.3874 VDWAALS = 52739.0270 EELEC = -485735.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1268E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 234754.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -318133.6559 EKtot = 78433.3969 EPtot = -396567.0528 BOND = 1361.7682 ANGLE = 3638.1988 DIHED = 5374.5864 1-4 NB = 1781.7259 1-4 EEL = 24357.6670 VDWAALS = 52115.5499 EELEC = -485196.5491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 234755.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -318132.1224 EKtot = 78053.8666 EPtot = -396185.9890 BOND = 1372.2466 ANGLE = 3702.8321 DIHED = 5415.8145 1-4 NB = 1763.2911 1-4 EEL = 24366.2211 VDWAALS = 51705.5250 EELEC = -484511.9195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 234756.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -318132.3802 EKtot = 78266.5301 EPtot = -396398.9103 BOND = 1379.9632 ANGLE = 3751.0446 DIHED = 5350.9859 1-4 NB = 1805.6280 1-4 EEL = 24328.0116 VDWAALS = 52511.8487 EELEC = -485526.3923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2098E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 234757.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -318133.4656 EKtot = 78429.5816 EPtot = -396563.0472 BOND = 1407.9629 ANGLE = 3660.5639 DIHED = 5371.2033 1-4 NB = 1805.8789 1-4 EEL = 24403.3930 VDWAALS = 52424.1802 EELEC = -485636.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6020E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 234758.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -318132.6059 EKtot = 78358.9639 EPtot = -396491.5698 BOND = 1386.8196 ANGLE = 3803.5549 DIHED = 5334.1236 1-4 NB = 1791.3047 1-4 EEL = 24389.0973 VDWAALS = 53136.9275 EELEC = -486333.3974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-08 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 234759.000 TEMP(K) = 300.82 PRESS = 0.0 Etot = -318133.0865 EKtot = 77911.6593 EPtot = -396044.7458 BOND = 1382.5523 ANGLE = 3784.6723 DIHED = 5372.6304 1-4 NB = 1790.1350 1-4 EEL = 24295.4796 VDWAALS = 52465.0529 EELEC = -485135.2682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 234760.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -318132.9712 EKtot = 78095.8544 EPtot = -396228.8256 BOND = 1397.9088 ANGLE = 3679.6263 DIHED = 5386.8443 1-4 NB = 1778.4318 1-4 EEL = 24345.7651 VDWAALS = 52632.0297 EELEC = -485449.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 234761.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -318132.9690 EKtot = 78191.7985 EPtot = -396324.7675 BOND = 1359.0555 ANGLE = 3712.1087 DIHED = 5341.4467 1-4 NB = 1791.4368 1-4 EEL = 24415.6004 VDWAALS = 52052.2889 EELEC = -484996.7045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6815E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 234762.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -318131.9273 EKtot = 77960.3495 EPtot = -396092.2768 BOND = 1400.2113 ANGLE = 3691.2543 DIHED = 5440.4807 1-4 NB = 1786.3061 1-4 EEL = 24418.5375 VDWAALS = 52313.9316 EELEC = -485142.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6724E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 234763.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -318133.1318 EKtot = 78267.4558 EPtot = -396400.5876 BOND = 1403.5052 ANGLE = 3824.8971 DIHED = 5362.8911 1-4 NB = 1819.6651 1-4 EEL = 24368.7408 VDWAALS = 52701.4723 EELEC = -485881.7592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8971E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 234764.000 TEMP(K) = 300.31 PRESS = 0.0 Etot = -318130.8777 EKtot = 77777.7360 EPtot = -395908.6137 BOND = 1465.7000 ANGLE = 3691.0289 DIHED = 5406.0712 1-4 NB = 1780.2998 1-4 EEL = 24392.0703 VDWAALS = 52198.8129 EELEC = -484842.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 234765.000 TEMP(K) = 301.66 PRESS = 0.0 Etot = -318133.6140 EKtot = 78128.8605 EPtot = -396262.4745 BOND = 1425.8910 ANGLE = 3723.0887 DIHED = 5384.3822 1-4 NB = 1792.4297 1-4 EEL = 24356.4482 VDWAALS = 52967.7598 EELEC = -485912.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6727E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 234766.000 TEMP(K) = 301.04 PRESS = 0.0 Etot = -318133.2094 EKtot = 77966.1678 EPtot = -396099.3772 BOND = 1439.1655 ANGLE = 3691.4714 DIHED = 5346.6928 1-4 NB = 1819.8185 1-4 EEL = 24423.1723 VDWAALS = 52477.0568 EELEC = -485296.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 234767.000 TEMP(K) = 301.29 PRESS = 0.0 Etot = -318132.5626 EKtot = 78031.3769 EPtot = -396163.9395 BOND = 1397.2769 ANGLE = 3683.8959 DIHED = 5362.2752 1-4 NB = 1814.4690 1-4 EEL = 24433.7209 VDWAALS = 52672.4313 EELEC = -485528.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 234768.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -318132.3870 EKtot = 78176.0104 EPtot = -396308.3974 BOND = 1382.6138 ANGLE = 3718.9028 DIHED = 5346.0458 1-4 NB = 1800.2603 1-4 EEL = 24468.5400 VDWAALS = 52652.9493 EELEC = -485677.7094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 234769.000 TEMP(K) = 299.91 PRESS = 0.0 Etot = -318131.1481 EKtot = 77675.8974 EPtot = -395807.0456 BOND = 1414.5474 ANGLE = 3800.7070 DIHED = 5364.3768 1-4 NB = 1767.8778 1-4 EEL = 24374.1558 VDWAALS = 52188.3499 EELEC = -484717.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 234770.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318130.7653 EKtot = 78107.5657 EPtot = -396238.3310 BOND = 1453.2342 ANGLE = 3864.5035 DIHED = 5364.4665 1-4 NB = 1772.2606 1-4 EEL = 24363.1693 VDWAALS = 52915.9466 EELEC = -485971.9117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 234771.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -318132.5107 EKtot = 78064.4473 EPtot = -396196.9580 BOND = 1431.1516 ANGLE = 3762.0981 DIHED = 5388.0407 1-4 NB = 1810.3122 1-4 EEL = 24452.5154 VDWAALS = 52391.6823 EELEC = -485432.7583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 234772.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -318133.4029 EKtot = 78040.2669 EPtot = -396173.6698 BOND = 1448.7916 ANGLE = 3806.9799 DIHED = 5388.0787 1-4 NB = 1788.1913 1-4 EEL = 24388.2036 VDWAALS = 52764.6034 EELEC = -485758.5181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 234773.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -318132.1714 EKtot = 78240.1642 EPtot = -396372.3356 BOND = 1455.3806 ANGLE = 3804.6106 DIHED = 5420.0265 1-4 NB = 1749.9344 1-4 EEL = 24327.4405 VDWAALS = 52178.9394 EELEC = -485308.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 234774.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -318131.6837 EKtot = 78073.1681 EPtot = -396204.8518 BOND = 1458.6912 ANGLE = 3743.3180 DIHED = 5370.9267 1-4 NB = 1772.1639 1-4 EEL = 24395.4564 VDWAALS = 52585.9158 EELEC = -485531.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 234775.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -318133.3397 EKtot = 78251.1131 EPtot = -396384.4527 BOND = 1335.4785 ANGLE = 3739.6191 DIHED = 5383.3589 1-4 NB = 1793.7381 1-4 EEL = 24383.0286 VDWAALS = 51951.4921 EELEC = -484971.1680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 234776.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -318132.6294 EKtot = 78170.2916 EPtot = -396302.9209 BOND = 1379.6366 ANGLE = 3739.9146 DIHED = 5391.1553 1-4 NB = 1780.1698 1-4 EEL = 24417.1918 VDWAALS = 52706.3954 EELEC = -485717.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7773E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 234777.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -318134.7961 EKtot = 78114.4422 EPtot = -396249.2383 BOND = 1408.1632 ANGLE = 3669.3637 DIHED = 5329.9713 1-4 NB = 1770.9314 1-4 EEL = 24420.2941 VDWAALS = 52282.0376 EELEC = -485129.9995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8804E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 234778.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -318132.8331 EKtot = 78213.9353 EPtot = -396346.7684 BOND = 1381.0193 ANGLE = 3782.1313 DIHED = 5370.8537 1-4 NB = 1772.9913 1-4 EEL = 24380.6341 VDWAALS = 51683.3341 EELEC = -484717.7322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8130E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 234779.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -318130.9462 EKtot = 78150.7114 EPtot = -396281.6575 BOND = 1414.7204 ANGLE = 3736.7138 DIHED = 5402.2697 1-4 NB = 1785.2670 1-4 EEL = 24440.5409 VDWAALS = 52710.7119 EELEC = -485771.8813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4006E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 234780.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -318133.4320 EKtot = 78185.2398 EPtot = -396318.6718 BOND = 1429.4800 ANGLE = 3672.5292 DIHED = 5349.1821 1-4 NB = 1800.0887 1-4 EEL = 24395.5533 VDWAALS = 51905.9687 EELEC = -484871.4738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7050E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 234781.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -318132.2904 EKtot = 78009.9874 EPtot = -396142.2778 BOND = 1394.1580 ANGLE = 3675.7428 DIHED = 5380.7531 1-4 NB = 1786.6999 1-4 EEL = 24379.6294 VDWAALS = 52837.2560 EELEC = -485596.5169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 234782.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -318132.1488 EKtot = 78112.1066 EPtot = -396244.2553 BOND = 1388.2935 ANGLE = 3722.8388 DIHED = 5359.6377 1-4 NB = 1812.5448 1-4 EEL = 24347.7502 VDWAALS = 52730.6564 EELEC = -485605.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 234783.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -318133.5558 EKtot = 78515.2764 EPtot = -396648.8323 BOND = 1368.3114 ANGLE = 3709.3661 DIHED = 5332.4498 1-4 NB = 1779.9489 1-4 EEL = 24411.0545 VDWAALS = 52767.3831 EELEC = -486017.3461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 234784.000 TEMP(K) = 300.35 PRESS = 0.0 Etot = -318132.2584 EKtot = 77788.7249 EPtot = -395920.9833 BOND = 1348.2539 ANGLE = 3763.2908 DIHED = 5400.1724 1-4 NB = 1789.5035 1-4 EEL = 24355.3893 VDWAALS = 51930.3740 EELEC = -484507.9672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 234785.000 TEMP(K) = 300.65 PRESS = 0.0 Etot = -318132.7014 EKtot = 77867.4591 EPtot = -396000.1605 BOND = 1428.3175 ANGLE = 3730.0871 DIHED = 5384.6212 1-4 NB = 1764.6645 1-4 EEL = 24335.9463 VDWAALS = 52592.5865 EELEC = -485236.3837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 234786.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318133.8999 EKtot = 78018.0424 EPtot = -396151.9423 BOND = 1346.1176 ANGLE = 3666.5486 DIHED = 5332.9683 1-4 NB = 1804.3749 1-4 EEL = 24356.8008 VDWAALS = 51998.7015 EELEC = -484657.4540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1148E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 234787.000 TEMP(K) = 300.89 PRESS = 0.0 Etot = -318131.7118 EKtot = 77929.0549 EPtot = -396060.7668 BOND = 1394.7986 ANGLE = 3683.8939 DIHED = 5404.1197 1-4 NB = 1782.0713 1-4 EEL = 24371.2849 VDWAALS = 52537.2566 EELEC = -485234.1917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9822E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 234788.000 TEMP(K) = 301.24 PRESS = 0.0 Etot = -318131.4027 EKtot = 78020.0643 EPtot = -396151.4670 BOND = 1370.6880 ANGLE = 3750.8218 DIHED = 5328.7491 1-4 NB = 1800.0159 1-4 EEL = 24365.5726 VDWAALS = 52495.5550 EELEC = -485262.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 234789.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -318131.9161 EKtot = 77970.8017 EPtot = -396102.7178 BOND = 1390.2344 ANGLE = 3699.1299 DIHED = 5370.3237 1-4 NB = 1808.8227 1-4 EEL = 24404.3987 VDWAALS = 51910.8844 EELEC = -484686.5117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7558E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 234790.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -318132.9720 EKtot = 78003.4308 EPtot = -396136.4028 BOND = 1355.1529 ANGLE = 3694.7353 DIHED = 5408.8745 1-4 NB = 1768.3215 1-4 EEL = 24347.3486 VDWAALS = 52187.1015 EELEC = -484897.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 234791.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -318132.6842 EKtot = 78391.4779 EPtot = -396524.1621 BOND = 1435.5147 ANGLE = 3710.8372 DIHED = 5353.9958 1-4 NB = 1764.6479 1-4 EEL = 24393.0581 VDWAALS = 52276.1420 EELEC = -485458.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3923E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 234792.000 TEMP(K) = 301.50 PRESS = 0.0 Etot = -318133.7042 EKtot = 78087.4865 EPtot = -396221.1907 BOND = 1401.2824 ANGLE = 3684.4251 DIHED = 5372.5920 1-4 NB = 1806.2294 1-4 EEL = 24473.8448 VDWAALS = 52074.8820 EELEC = -485034.4464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8809E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 234793.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -318132.4133 EKtot = 78373.1179 EPtot = -396505.5312 BOND = 1375.8493 ANGLE = 3717.6372 DIHED = 5385.1884 1-4 NB = 1763.3635 1-4 EEL = 24356.4063 VDWAALS = 52492.9071 EELEC = -485596.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9569E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 234794.000 TEMP(K) = 300.96 PRESS = 0.0 Etot = -318133.3919 EKtot = 77945.8902 EPtot = -396079.2820 BOND = 1373.4885 ANGLE = 3752.1231 DIHED = 5384.7482 1-4 NB = 1808.4777 1-4 EEL = 24341.5727 VDWAALS = 52315.0810 EELEC = -485054.7731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 234795.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -318132.8284 EKtot = 78122.6036 EPtot = -396255.4320 BOND = 1402.2760 ANGLE = 3695.0822 DIHED = 5346.2109 1-4 NB = 1788.5128 1-4 EEL = 24373.3511 VDWAALS = 52345.1003 EELEC = -485205.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5442E-06 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 234796.000 TEMP(K) = 300.52 PRESS = 0.0 Etot = -318131.5214 EKtot = 77833.6916 EPtot = -395965.2129 BOND = 1434.7157 ANGLE = 3697.8594 DIHED = 5383.4815 1-4 NB = 1773.2946 1-4 EEL = 24412.7405 VDWAALS = 52421.4772 EELEC = -485088.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2794E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 234797.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -318133.4793 EKtot = 78341.6229 EPtot = -396475.1022 BOND = 1438.9623 ANGLE = 3639.0323 DIHED = 5373.3214 1-4 NB = 1812.6947 1-4 EEL = 24500.5759 VDWAALS = 52238.8378 EELEC = -485478.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2185E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 234798.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -318132.7191 EKtot = 78012.9141 EPtot = -396145.6332 BOND = 1364.2932 ANGLE = 3730.0119 DIHED = 5395.0435 1-4 NB = 1779.8659 1-4 EEL = 24458.0381 VDWAALS = 52722.1110 EELEC = -485594.9968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9684E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 234799.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -318133.1662 EKtot = 78294.6743 EPtot = -396427.8405 BOND = 1372.5672 ANGLE = 3673.6032 DIHED = 5363.8930 1-4 NB = 1790.7016 1-4 EEL = 24332.1382 VDWAALS = 52284.9140 EELEC = -485245.6577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9430E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 234800.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -318132.0275 EKtot = 78350.9012 EPtot = -396482.9286 BOND = 1420.1613 ANGLE = 3698.0957 DIHED = 5382.3025 1-4 NB = 1774.7694 1-4 EEL = 24369.3933 VDWAALS = 52550.6141 EELEC = -485678.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1461E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 234800.000 TEMP(K) = 301.58 PRESS = 0.0 Etot = -318132.9117 EKtot = 78108.0450 EPtot = -396240.9567 BOND = 1394.2146 ANGLE = 3718.6025 DIHED = 5370.7093 1-4 NB = 1788.6698 1-4 EEL = 24361.6792 VDWAALS = 52487.6019 EELEC = -485362.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7719E-05 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 234800.000 TEMP(K) = 0.65 PRESS = 0.0 Etot = 0.9583 EKtot = 169.1134 EPtot = 169.3828 BOND = 30.8393 ANGLE = 47.4337 DIHED = 25.2726 1-4 NB = 18.4844 1-4 EEL = 43.9476 VDWAALS = 309.5404 EELEC = 374.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.0939 Ewald error estimate: 0.4545E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 9410.37 31.53 | Nonbond 19721.67 66.08 | Bond 3.67 0.01 | Angle 28.04 0.09 | Dihedral 112.71 0.38 | Shake 155.68 0.52 | RunMD 412.20 1.38 | Other 1.34 0.00 | ------------------------------ | Total 29845.70 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 893.60 2.99 | Build List 918.53 3.08 | --------------------------------- | Total 1812.13 6.07 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 11362.33 38.07 | Exclude Masked 233.23 0.78 | Other 1244.48 4.17 | --------------------------------- | Total 12840.04 43.02 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 359.48 1.20 | Grid Charges 286.45 0.96 | Scalar Sum 1308.14 4.38 | Gradient Sum 467.88 1.57 | FFT 2590.39 8.68 | --------------------------------- | Total 5012.33 16.79 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 46.25 0.15 | Image Reassign 10.34 0.03 | FFT Reassign 0.07 0.00 | ------------------------------------ | Total 56.66 0.19 | Master Setup CPU time: 1.01 seconds | Master NonSetup CPU time: 31323.14 seconds | Master Total CPU time: 31324.15 seconds 8.70 hours | Master Setup wall time: 1 seconds | Master NonSetup wall time: 31413 seconds | Master Total wall time: 31414 seconds 8.73 hours