------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/25/2009 at 13:43:17 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 121_1XCK_chainA_apo_prod262.out | INPCRD: 121_1XCK_chainA_apo_prod261.rst | PARM: 1XCK_chainA_sol.prmtop | RESTRT: 121_1XCK_chainA_apo_prod262.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 121_1XCK_chainA_apo_prod262.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 41.506 | New format PARM file being parsed. | Version = 1.000 Date = 04/07/08 Time = 13:13:41 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 81053 NTYPES = 16 NBONH = 77197 MBONA = 3884 NTHETH = 9089 MTHETA = 5245 NPHIH = 16965 MPHIA = 12349 NHPARM = 0 NPARM = 0 NNB = 140830 NRES = 24930 NBONA = 3884 NTHETA = 5245 NPHIA = 12349 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 15 15 15 | Direct force subcell size = 6.7779 6.7779 6.7779 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 1000000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 101.668 Box Y = 101.668 Box Z = 101.668 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 108 NFFT2 = 108 NFFT3 = 108 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords =257400.000 ps Number of triangulated 3-point waters found: 24406 Sum of charges from parm topology file = -18.00000061 Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 2668127 | Integers 2680572 | Nonbonded Pairs Initial Allocation: 496196 | Running AMBER/MPI version on 128 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 257401.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195544.9000 EKtot = 50040.5774 EPtot = -245585.4774 BOND = 1396.0483 ANGLE = 3738.3972 DIHED = 5334.0931 1-4 NB = 1765.7065 1-4 EEL = 24384.9612 VDWAALS = 29941.0234 EELEC = -312145.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 257402.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195545.7194 EKtot = 49860.7766 EPtot = -245406.4960 BOND = 1404.0069 ANGLE = 3714.3948 DIHED = 5381.9625 1-4 NB = 1762.2491 1-4 EEL = 24397.2510 VDWAALS = 30014.3275 EELEC = -312080.6876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 257403.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195545.8320 EKtot = 49921.8888 EPtot = -245467.7208 BOND = 1354.0476 ANGLE = 3694.0282 DIHED = 5408.2493 1-4 NB = 1817.1138 1-4 EEL = 24413.5067 VDWAALS = 29940.5820 EELEC = -312095.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 257404.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195546.1560 EKtot = 50053.2360 EPtot = -245599.3920 BOND = 1414.0986 ANGLE = 3695.2167 DIHED = 5360.5770 1-4 NB = 1755.5634 1-4 EEL = 24328.8008 VDWAALS = 29836.0490 EELEC = -311989.6974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7261E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 257405.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195545.4870 EKtot = 49816.9441 EPtot = -245362.4312 BOND = 1325.9795 ANGLE = 3739.9434 DIHED = 5384.4925 1-4 NB = 1798.8606 1-4 EEL = 24445.9977 VDWAALS = 29771.1189 EELEC = -311828.8237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 257406.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195545.0529 EKtot = 49885.2311 EPtot = -245430.2840 BOND = 1408.6088 ANGLE = 3783.9244 DIHED = 5364.6104 1-4 NB = 1776.9322 1-4 EEL = 24392.8793 VDWAALS = 29932.5353 EELEC = -312089.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3276E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 257407.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195546.7955 EKtot = 50141.5296 EPtot = -245688.3251 BOND = 1378.8264 ANGLE = 3705.6615 DIHED = 5396.3918 1-4 NB = 1792.4114 1-4 EEL = 24453.3076 VDWAALS = 29929.1977 EELEC = -312344.1217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 257408.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195545.7286 EKtot = 50102.2824 EPtot = -245648.0109 BOND = 1439.6772 ANGLE = 3750.7977 DIHED = 5363.4140 1-4 NB = 1779.7725 1-4 EEL = 24368.8864 VDWAALS = 30039.9050 EELEC = -312390.4638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 257409.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195546.2425 EKtot = 50087.5652 EPtot = -245633.8077 BOND = 1414.0368 ANGLE = 3709.4561 DIHED = 5386.9203 1-4 NB = 1771.5201 1-4 EEL = 24352.7042 VDWAALS = 29946.2767 EELEC = -312214.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1400E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 257410.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195546.8029 EKtot = 50058.3371 EPtot = -245605.1400 BOND = 1406.3530 ANGLE = 3741.5767 DIHED = 5398.4494 1-4 NB = 1787.8504 1-4 EEL = 24443.5055 VDWAALS = 30276.7406 EELEC = -312659.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 257411.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195545.7495 EKtot = 49821.4427 EPtot = -245367.1921 BOND = 1400.4979 ANGLE = 3753.8316 DIHED = 5372.5613 1-4 NB = 1787.7444 1-4 EEL = 24410.8405 VDWAALS = 30140.3389 EELEC = -312233.0067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 257412.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195546.9266 EKtot = 50167.5112 EPtot = -245714.4378 BOND = 1417.7199 ANGLE = 3720.6698 DIHED = 5352.6777 1-4 NB = 1763.2379 1-4 EEL = 24371.4167 VDWAALS = 29956.5526 EELEC = -312296.7123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 257413.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195546.6017 EKtot = 49888.9243 EPtot = -245435.5260 BOND = 1369.5595 ANGLE = 3734.2691 DIHED = 5426.1238 1-4 NB = 1785.8153 1-4 EEL = 24369.3347 VDWAALS = 30038.6655 EELEC = -312159.2939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 257414.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195545.8363 EKtot = 49975.4084 EPtot = -245521.2447 BOND = 1363.4391 ANGLE = 3670.4191 DIHED = 5389.4120 1-4 NB = 1776.6608 1-4 EEL = 24453.0678 VDWAALS = 29112.9356 EELEC = -311287.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 257415.000 TEMP(K) = 303.99 PRESS = 0.0 Etot = -195545.0050 EKtot = 50127.2419 EPtot = -245672.2470 BOND = 1367.9374 ANGLE = 3696.5538 DIHED = 5393.3296 1-4 NB = 1806.9576 1-4 EEL = 24378.7455 VDWAALS = 29764.2761 EELEC = -312080.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 257416.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195544.7183 EKtot = 49921.7280 EPtot = -245466.4463 BOND = 1407.6463 ANGLE = 3780.4291 DIHED = 5401.4836 1-4 NB = 1783.7768 1-4 EEL = 24351.6683 VDWAALS = 30202.5773 EELEC = -312394.0276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 257417.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195545.8367 EKtot = 49992.5574 EPtot = -245538.3940 BOND = 1413.5308 ANGLE = 3673.8776 DIHED = 5389.3855 1-4 NB = 1804.5504 1-4 EEL = 24364.5887 VDWAALS = 30064.6642 EELEC = -312248.9912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 257418.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195544.7922 EKtot = 49738.0076 EPtot = -245282.7998 BOND = 1388.2287 ANGLE = 3717.1520 DIHED = 5401.1016 1-4 NB = 1786.1101 1-4 EEL = 24394.6069 VDWAALS = 29749.6578 EELEC = -311719.6569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6411E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 257419.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195544.8225 EKtot = 49864.0361 EPtot = -245408.8585 BOND = 1407.5416 ANGLE = 3682.9202 DIHED = 5410.8068 1-4 NB = 1788.5369 1-4 EEL = 24330.2181 VDWAALS = 29620.3910 EELEC = -311649.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 257420.000 TEMP(K) = 301.74 PRESS = 0.0 Etot = -195544.9517 EKtot = 49755.9029 EPtot = -245300.8547 BOND = 1417.1547 ANGLE = 3694.3523 DIHED = 5400.5297 1-4 NB = 1811.8122 1-4 EEL = 24377.9399 VDWAALS = 30032.2142 EELEC = -312034.8577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 257421.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195546.2363 EKtot = 50112.5742 EPtot = -245658.8106 BOND = 1386.3266 ANGLE = 3691.7178 DIHED = 5398.0938 1-4 NB = 1797.6277 1-4 EEL = 24431.9639 VDWAALS = 29994.2707 EELEC = -312358.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 257422.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195545.6310 EKtot = 49785.7528 EPtot = -245331.3838 BOND = 1358.4991 ANGLE = 3669.8566 DIHED = 5399.8952 1-4 NB = 1792.0608 1-4 EEL = 24340.9076 VDWAALS = 29877.3710 EELEC = -311769.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 257423.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195545.5436 EKtot = 50047.6252 EPtot = -245593.1688 BOND = 1383.0853 ANGLE = 3734.3891 DIHED = 5416.7506 1-4 NB = 1786.3750 1-4 EEL = 24359.7890 VDWAALS = 30117.6538 EELEC = -312391.2116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 257424.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195546.1687 EKtot = 49929.0192 EPtot = -245475.1880 BOND = 1395.4928 ANGLE = 3664.1734 DIHED = 5409.0395 1-4 NB = 1776.5696 1-4 EEL = 24380.1297 VDWAALS = 30241.7546 EELEC = -312342.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 257425.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195543.5845 EKtot = 49734.7055 EPtot = -245278.2900 BOND = 1356.8159 ANGLE = 3782.2409 DIHED = 5400.6555 1-4 NB = 1790.5367 1-4 EEL = 24355.7513 VDWAALS = 30187.9930 EELEC = -312152.2833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 257426.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195545.6748 EKtot = 49734.7756 EPtot = -245280.4503 BOND = 1362.8550 ANGLE = 3711.4208 DIHED = 5433.0192 1-4 NB = 1814.2554 1-4 EEL = 24347.3738 VDWAALS = 29800.0283 EELEC = -311749.4027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 257427.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195546.3303 EKtot = 49943.2682 EPtot = -245489.5985 BOND = 1416.2691 ANGLE = 3723.5897 DIHED = 5392.2668 1-4 NB = 1787.3214 1-4 EEL = 24338.9352 VDWAALS = 29603.4097 EELEC = -311751.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 257428.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195545.2484 EKtot = 50030.9799 EPtot = -245576.2283 BOND = 1387.6050 ANGLE = 3722.2543 DIHED = 5421.6318 1-4 NB = 1739.2503 1-4 EEL = 24315.5941 VDWAALS = 29614.1758 EELEC = -311776.7395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 257429.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195546.3253 EKtot = 49798.8244 EPtot = -245345.1497 BOND = 1351.9538 ANGLE = 3726.2649 DIHED = 5366.9639 1-4 NB = 1801.2113 1-4 EEL = 24396.7949 VDWAALS = 29836.5621 EELEC = -311824.9006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 257430.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195545.6936 EKtot = 49781.4074 EPtot = -245327.1010 BOND = 1317.5370 ANGLE = 3696.7075 DIHED = 5418.7306 1-4 NB = 1764.1288 1-4 EEL = 24451.9612 VDWAALS = 29811.1142 EELEC = -311787.2802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 257431.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195546.1049 EKtot = 49927.2792 EPtot = -245473.3841 BOND = 1374.6849 ANGLE = 3669.7811 DIHED = 5390.5735 1-4 NB = 1817.1279 1-4 EEL = 24469.4673 VDWAALS = 29945.9802 EELEC = -312140.9991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 257432.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195545.8447 EKtot = 49845.3017 EPtot = -245391.1465 BOND = 1425.3761 ANGLE = 3685.7683 DIHED = 5434.9162 1-4 NB = 1773.4207 1-4 EEL = 24421.8623 VDWAALS = 29755.7948 EELEC = -311888.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 257433.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195546.9932 EKtot = 49871.2715 EPtot = -245418.2647 BOND = 1367.6406 ANGLE = 3699.3023 DIHED = 5403.6027 1-4 NB = 1829.6147 1-4 EEL = 24485.0579 VDWAALS = 29629.1268 EELEC = -311832.6098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 257434.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195548.4400 EKtot = 50022.3900 EPtot = -245570.8300 BOND = 1409.5036 ANGLE = 3589.8429 DIHED = 5382.1423 1-4 NB = 1804.7473 1-4 EEL = 24422.5069 VDWAALS = 30282.0206 EELEC = -312461.5937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 257435.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195545.0913 EKtot = 49890.2820 EPtot = -245435.3733 BOND = 1372.3218 ANGLE = 3690.5309 DIHED = 5366.6097 1-4 NB = 1789.4633 1-4 EEL = 24442.9150 VDWAALS = 29592.3216 EELEC = -311689.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 257436.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195546.3084 EKtot = 50077.9780 EPtot = -245624.2863 BOND = 1360.3205 ANGLE = 3708.3136 DIHED = 5371.9194 1-4 NB = 1821.0298 1-4 EEL = 24438.4163 VDWAALS = 29839.7376 EELEC = -312164.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 257437.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195547.7160 EKtot = 50101.1260 EPtot = -245648.8419 BOND = 1385.2507 ANGLE = 3700.7354 DIHED = 5397.8379 1-4 NB = 1814.9982 1-4 EEL = 24359.8889 VDWAALS = 29714.0771 EELEC = -312021.6302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 257438.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195544.5718 EKtot = 49883.0793 EPtot = -245427.6512 BOND = 1405.9910 ANGLE = 3628.4271 DIHED = 5367.6979 1-4 NB = 1806.2639 1-4 EEL = 24481.8650 VDWAALS = 30068.2244 EELEC = -312186.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 257439.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195545.6747 EKtot = 49930.6547 EPtot = -245476.3294 BOND = 1462.7407 ANGLE = 3674.3475 DIHED = 5397.0307 1-4 NB = 1796.2088 1-4 EEL = 24376.2308 VDWAALS = 29573.5252 EELEC = -311756.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 257440.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195546.8074 EKtot = 50038.0304 EPtot = -245584.8378 BOND = 1378.0181 ANGLE = 3704.8719 DIHED = 5384.1893 1-4 NB = 1775.2501 1-4 EEL = 24396.9571 VDWAALS = 29770.1719 EELEC = -311994.2961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 257441.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -195545.9099 EKtot = 50029.3186 EPtot = -245575.2285 BOND = 1348.8657 ANGLE = 3762.2950 DIHED = 5343.2427 1-4 NB = 1812.5370 1-4 EEL = 24402.9019 VDWAALS = 29592.9997 EELEC = -311838.0705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 257442.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195546.6050 EKtot = 50084.7906 EPtot = -245631.3956 BOND = 1380.5865 ANGLE = 3720.6366 DIHED = 5425.8422 1-4 NB = 1793.2880 1-4 EEL = 24447.4807 VDWAALS = 30003.1165 EELEC = -312402.3460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 257443.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195546.8898 EKtot = 49694.0202 EPtot = -245240.9100 BOND = 1465.3610 ANGLE = 3675.7422 DIHED = 5361.5771 1-4 NB = 1824.7363 1-4 EEL = 24371.6511 VDWAALS = 29922.7228 EELEC = -311862.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 257444.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195545.9636 EKtot = 49740.0539 EPtot = -245286.0176 BOND = 1425.9889 ANGLE = 3734.0958 DIHED = 5383.4040 1-4 NB = 1772.4956 1-4 EEL = 24329.9630 VDWAALS = 29821.8443 EELEC = -311753.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 257445.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195544.2341 EKtot = 49783.3003 EPtot = -245327.5344 BOND = 1411.7778 ANGLE = 3701.6487 DIHED = 5351.6209 1-4 NB = 1809.4127 1-4 EEL = 24416.7755 VDWAALS = 30308.9854 EELEC = -312327.7553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 257446.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195546.4930 EKtot = 49973.7281 EPtot = -245520.2211 BOND = 1388.0959 ANGLE = 3706.6589 DIHED = 5426.7228 1-4 NB = 1775.7084 1-4 EEL = 24375.4100 VDWAALS = 29815.4776 EELEC = -312008.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 257447.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195545.9705 EKtot = 49905.9753 EPtot = -245451.9459 BOND = 1366.1502 ANGLE = 3719.7673 DIHED = 5440.4886 1-4 NB = 1761.8579 1-4 EEL = 24395.9521 VDWAALS = 29709.0790 EELEC = -311845.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 257448.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195544.1737 EKtot = 49829.7650 EPtot = -245373.9387 BOND = 1434.4087 ANGLE = 3745.9027 DIHED = 5409.9095 1-4 NB = 1779.4872 1-4 EEL = 24335.9242 VDWAALS = 30167.1257 EELEC = -312246.6966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 257449.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195545.5608 EKtot = 49848.7931 EPtot = -245394.3540 BOND = 1365.2068 ANGLE = 3768.6379 DIHED = 5427.0360 1-4 NB = 1809.8561 1-4 EEL = 24414.1148 VDWAALS = 29698.6533 EELEC = -311877.8589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 257450.000 TEMP(K) = 304.29 PRESS = 0.0 Etot = -195546.9512 EKtot = 50175.5447 EPtot = -245722.4958 BOND = 1404.8482 ANGLE = 3630.4655 DIHED = 5450.4379 1-4 NB = 1787.7797 1-4 EEL = 24355.3741 VDWAALS = 30324.6865 EELEC = -312676.0876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 257451.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195545.5430 EKtot = 50075.1283 EPtot = -245620.6713 BOND = 1395.4015 ANGLE = 3811.8761 DIHED = 5378.1119 1-4 NB = 1804.0704 1-4 EEL = 24375.7500 VDWAALS = 29739.9593 EELEC = -312125.8404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 257452.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195544.4890 EKtot = 49885.3332 EPtot = -245429.8223 BOND = 1401.8460 ANGLE = 3735.3819 DIHED = 5411.7283 1-4 NB = 1772.3959 1-4 EEL = 24327.4903 VDWAALS = 29859.5971 EELEC = -311938.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 257453.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195547.1077 EKtot = 50104.0117 EPtot = -245651.1194 BOND = 1441.3928 ANGLE = 3707.1269 DIHED = 5377.5262 1-4 NB = 1807.0086 1-4 EEL = 24411.4137 VDWAALS = 29765.6923 EELEC = -312161.2800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 257454.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195544.3067 EKtot = 49746.5341 EPtot = -245290.8408 BOND = 1435.7188 ANGLE = 3721.9179 DIHED = 5395.4281 1-4 NB = 1791.9411 1-4 EEL = 24414.5276 VDWAALS = 29600.6541 EELEC = -311651.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 257455.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195545.4626 EKtot = 49984.9740 EPtot = -245530.4366 BOND = 1416.0896 ANGLE = 3732.0128 DIHED = 5393.7679 1-4 NB = 1806.4143 1-4 EEL = 24404.5442 VDWAALS = 29889.7018 EELEC = -312172.9672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 257456.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195546.4962 EKtot = 49931.9473 EPtot = -245478.4435 BOND = 1413.1465 ANGLE = 3763.3906 DIHED = 5408.3699 1-4 NB = 1775.2360 1-4 EEL = 24367.9755 VDWAALS = 30148.3912 EELEC = -312354.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 257457.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195546.6652 EKtot = 49982.5869 EPtot = -245529.2521 BOND = 1372.5777 ANGLE = 3753.2940 DIHED = 5393.9099 1-4 NB = 1761.7218 1-4 EEL = 24348.0644 VDWAALS = 30118.2688 EELEC = -312277.0889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 257458.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195545.9702 EKtot = 49911.6027 EPtot = -245457.5728 BOND = 1421.9848 ANGLE = 3694.3556 DIHED = 5386.4760 1-4 NB = 1788.8848 1-4 EEL = 24426.1996 VDWAALS = 29626.3012 EELEC = -311801.7749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 257459.000 TEMP(K) = 304.41 PRESS = 0.0 Etot = -195545.8918 EKtot = 50195.7310 EPtot = -245741.6228 BOND = 1391.9069 ANGLE = 3737.9904 DIHED = 5381.2915 1-4 NB = 1767.8859 1-4 EEL = 24386.9758 VDWAALS = 30163.7133 EELEC = -312571.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 257460.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195545.1670 EKtot = 49641.8663 EPtot = -245187.0332 BOND = 1420.5418 ANGLE = 3738.8027 DIHED = 5380.5122 1-4 NB = 1808.6900 1-4 EEL = 24425.3958 VDWAALS = 29945.2921 EELEC = -311906.2679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 257461.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195546.9995 EKtot = 49792.6841 EPtot = -245339.6836 BOND = 1343.2449 ANGLE = 3756.4194 DIHED = 5431.9378 1-4 NB = 1815.4244 1-4 EEL = 24428.5983 VDWAALS = 30106.4960 EELEC = -312221.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 257462.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195545.9773 EKtot = 49930.0127 EPtot = -245475.9900 BOND = 1432.4627 ANGLE = 3754.1246 DIHED = 5404.5482 1-4 NB = 1773.1958 1-4 EEL = 24394.8189 VDWAALS = 30047.7416 EELEC = -312282.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5516E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 257463.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195546.1307 EKtot = 49918.5908 EPtot = -245464.7215 BOND = 1389.4614 ANGLE = 3689.6161 DIHED = 5379.2277 1-4 NB = 1800.6233 1-4 EEL = 24477.0221 VDWAALS = 29954.1177 EELEC = -312154.7899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 257464.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -195544.9372 EKtot = 49653.4259 EPtot = -245198.3631 BOND = 1393.9319 ANGLE = 3785.8094 DIHED = 5384.6394 1-4 NB = 1786.4041 1-4 EEL = 24412.7347 VDWAALS = 29605.1421 EELEC = -311567.0246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 257465.000 TEMP(K) = 301.47 PRESS = 0.0 Etot = -195546.3320 EKtot = 49711.4382 EPtot = -245257.7701 BOND = 1401.1806 ANGLE = 3816.3062 DIHED = 5372.9405 1-4 NB = 1789.9366 1-4 EEL = 24458.1106 VDWAALS = 29678.0445 EELEC = -311774.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 257466.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195546.1468 EKtot = 49796.3337 EPtot = -245342.4806 BOND = 1433.0963 ANGLE = 3730.0603 DIHED = 5354.6272 1-4 NB = 1797.9324 1-4 EEL = 24409.2771 VDWAALS = 30045.9779 EELEC = -312113.4518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 257467.000 TEMP(K) = 301.02 PRESS = 0.0 Etot = -195544.4071 EKtot = 49637.5059 EPtot = -245181.9131 BOND = 1364.4660 ANGLE = 3830.7619 DIHED = 5415.8605 1-4 NB = 1786.3392 1-4 EEL = 24419.7719 VDWAALS = 29557.2039 EELEC = -311556.3164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 257468.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195546.0694 EKtot = 50041.8566 EPtot = -245587.9259 BOND = 1447.8792 ANGLE = 3677.7453 DIHED = 5437.0000 1-4 NB = 1775.8954 1-4 EEL = 24354.9487 VDWAALS = 29587.7240 EELEC = -311869.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 257469.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195545.8967 EKtot = 50039.6606 EPtot = -245585.5573 BOND = 1392.4922 ANGLE = 3728.4622 DIHED = 5412.6043 1-4 NB = 1768.1931 1-4 EEL = 24390.0217 VDWAALS = 30027.9424 EELEC = -312305.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 257470.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -195547.4616 EKtot = 50147.4738 EPtot = -245694.9354 BOND = 1401.2154 ANGLE = 3791.3526 DIHED = 5370.3874 1-4 NB = 1785.1814 1-4 EEL = 24403.6755 VDWAALS = 29892.6096 EELEC = -312339.3573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 257471.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195545.6446 EKtot = 49941.9642 EPtot = -245487.6088 BOND = 1405.3932 ANGLE = 3768.8605 DIHED = 5382.8856 1-4 NB = 1800.7641 1-4 EEL = 24402.5299 VDWAALS = 29891.9945 EELEC = -312140.0366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 257472.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195546.8850 EKtot = 49901.7721 EPtot = -245448.6571 BOND = 1391.2745 ANGLE = 3735.9512 DIHED = 5445.0323 1-4 NB = 1787.6992 1-4 EEL = 24445.1558 VDWAALS = 29713.2528 EELEC = -311967.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 257473.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195545.7461 EKtot = 50045.8110 EPtot = -245591.5571 BOND = 1379.8417 ANGLE = 3818.8056 DIHED = 5405.5384 1-4 NB = 1768.0574 1-4 EEL = 24358.2867 VDWAALS = 29662.4696 EELEC = -311984.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 257474.000 TEMP(K) = 301.71 PRESS = 0.0 Etot = -195543.4829 EKtot = 49750.7001 EPtot = -245294.1830 BOND = 1438.9200 ANGLE = 3804.7237 DIHED = 5396.4365 1-4 NB = 1786.9259 1-4 EEL = 24485.0665 VDWAALS = 30087.3221 EELEC = -312293.5776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 257475.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195546.0211 EKtot = 50115.6495 EPtot = -245661.6706 BOND = 1409.1526 ANGLE = 3695.2821 DIHED = 5369.7672 1-4 NB = 1794.4529 1-4 EEL = 24442.0204 VDWAALS = 29710.3212 EELEC = -312082.6671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 257476.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195546.0956 EKtot = 49991.3568 EPtot = -245537.4525 BOND = 1383.7685 ANGLE = 3697.3847 DIHED = 5389.5377 1-4 NB = 1813.4568 1-4 EEL = 24468.6898 VDWAALS = 29898.3562 EELEC = -312188.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 257477.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195546.0037 EKtot = 49959.3643 EPtot = -245505.3680 BOND = 1421.9991 ANGLE = 3789.7748 DIHED = 5396.4074 1-4 NB = 1766.6958 1-4 EEL = 24421.1587 VDWAALS = 30012.9251 EELEC = -312314.3289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 257478.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195545.5633 EKtot = 49975.1091 EPtot = -245520.6724 BOND = 1348.5296 ANGLE = 3748.7846 DIHED = 5382.9540 1-4 NB = 1814.7529 1-4 EEL = 24453.9022 VDWAALS = 30178.4044 EELEC = -312448.0002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 257479.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195546.3416 EKtot = 49700.9299 EPtot = -245247.2715 BOND = 1431.0373 ANGLE = 3732.8543 DIHED = 5377.0187 1-4 NB = 1807.0930 1-4 EEL = 24418.0663 VDWAALS = 29944.8164 EELEC = -311958.1573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 257480.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195547.2318 EKtot = 49843.8985 EPtot = -245391.1303 BOND = 1407.0035 ANGLE = 3679.4177 DIHED = 5409.1022 1-4 NB = 1794.4958 1-4 EEL = 24428.7434 VDWAALS = 29887.0541 EELEC = -311996.9469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 257481.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195546.5097 EKtot = 50068.2471 EPtot = -245614.7568 BOND = 1363.0274 ANGLE = 3680.7811 DIHED = 5433.3184 1-4 NB = 1799.2071 1-4 EEL = 24417.7770 VDWAALS = 30039.5516 EELEC = -312348.4193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 257482.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195545.8213 EKtot = 50033.5017 EPtot = -245579.3229 BOND = 1409.0604 ANGLE = 3694.0605 DIHED = 5390.6148 1-4 NB = 1782.0126 1-4 EEL = 24436.5344 VDWAALS = 29935.0824 EELEC = -312226.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 257483.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195546.2334 EKtot = 50009.9469 EPtot = -245556.1803 BOND = 1419.1652 ANGLE = 3691.7396 DIHED = 5391.0062 1-4 NB = 1793.4001 1-4 EEL = 24414.0333 VDWAALS = 29883.1857 EELEC = -312148.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 257484.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195546.1975 EKtot = 50022.9870 EPtot = -245569.1845 BOND = 1412.4143 ANGLE = 3718.1091 DIHED = 5392.5915 1-4 NB = 1800.3967 1-4 EEL = 24372.3567 VDWAALS = 29706.6929 EELEC = -311971.7459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 257485.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195546.7363 EKtot = 49838.7942 EPtot = -245385.5304 BOND = 1472.6730 ANGLE = 3632.5447 DIHED = 5393.2407 1-4 NB = 1749.6095 1-4 EEL = 24355.4175 VDWAALS = 30204.8452 EELEC = -312193.8611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 257486.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195547.3119 EKtot = 49953.7405 EPtot = -245501.0524 BOND = 1457.1258 ANGLE = 3679.7308 DIHED = 5407.2088 1-4 NB = 1784.5161 1-4 EEL = 24474.8237 VDWAALS = 29725.0111 EELEC = -312029.4687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 257487.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195547.4073 EKtot = 49943.9671 EPtot = -245491.3743 BOND = 1389.8659 ANGLE = 3783.5243 DIHED = 5407.1392 1-4 NB = 1790.2971 1-4 EEL = 24389.1419 VDWAALS = 29903.0499 EELEC = -312154.3927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 257488.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195544.7223 EKtot = 50108.9825 EPtot = -245653.7048 BOND = 1406.4959 ANGLE = 3738.4057 DIHED = 5404.4639 1-4 NB = 1775.4751 1-4 EEL = 24431.2436 VDWAALS = 30160.6057 EELEC = -312570.3948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 257489.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195546.3156 EKtot = 49927.0337 EPtot = -245473.3493 BOND = 1412.0377 ANGLE = 3703.8114 DIHED = 5387.7407 1-4 NB = 1800.6598 1-4 EEL = 24473.9145 VDWAALS = 29756.2807 EELEC = -312007.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 257490.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195547.0827 EKtot = 49803.3783 EPtot = -245350.4610 BOND = 1434.4992 ANGLE = 3736.2926 DIHED = 5407.9291 1-4 NB = 1770.0459 1-4 EEL = 24387.9282 VDWAALS = 29939.4635 EELEC = -312026.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 257491.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195546.5688 EKtot = 49854.1831 EPtot = -245400.7520 BOND = 1416.2422 ANGLE = 3677.5235 DIHED = 5377.7224 1-4 NB = 1792.3771 1-4 EEL = 24397.6057 VDWAALS = 30500.9363 EELEC = -312563.1593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 257492.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195545.6512 EKtot = 49848.7423 EPtot = -245394.3935 BOND = 1406.7433 ANGLE = 3775.2140 DIHED = 5380.2475 1-4 NB = 1788.0547 1-4 EEL = 24420.6730 VDWAALS = 29848.7769 EELEC = -312014.1030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 257493.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195544.6077 EKtot = 49798.7579 EPtot = -245343.3656 BOND = 1468.4503 ANGLE = 3676.7124 DIHED = 5410.2302 1-4 NB = 1764.0076 1-4 EEL = 24447.3598 VDWAALS = 29641.2436 EELEC = -311751.3695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 257494.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195546.4781 EKtot = 50057.8144 EPtot = -245604.2925 BOND = 1425.5578 ANGLE = 3691.4790 DIHED = 5445.1033 1-4 NB = 1796.3714 1-4 EEL = 24434.8290 VDWAALS = 29585.7141 EELEC = -311983.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 257495.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195545.6034 EKtot = 49895.5883 EPtot = -245441.1916 BOND = 1417.4225 ANGLE = 3760.2269 DIHED = 5428.1903 1-4 NB = 1741.9972 1-4 EEL = 24424.5819 VDWAALS = 30018.9997 EELEC = -312232.6102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 257496.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195546.2859 EKtot = 50008.2220 EPtot = -245554.5080 BOND = 1432.0985 ANGLE = 3683.7184 DIHED = 5398.2834 1-4 NB = 1807.3192 1-4 EEL = 24458.2192 VDWAALS = 29852.9336 EELEC = -312187.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 257497.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195547.1585 EKtot = 50007.3423 EPtot = -245554.5008 BOND = 1369.8018 ANGLE = 3703.1064 DIHED = 5374.8786 1-4 NB = 1813.6432 1-4 EEL = 24453.5335 VDWAALS = 29591.1053 EELEC = -311860.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 257498.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195544.9410 EKtot = 49757.6336 EPtot = -245302.5746 BOND = 1403.9674 ANGLE = 3829.3844 DIHED = 5375.8314 1-4 NB = 1778.9787 1-4 EEL = 24389.2253 VDWAALS = 29744.6078 EELEC = -311824.5697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 257499.000 TEMP(K) = 300.88 PRESS = 0.0 Etot = -195547.2735 EKtot = 49613.9378 EPtot = -245161.2113 BOND = 1384.9556 ANGLE = 3735.6501 DIHED = 5396.1013 1-4 NB = 1787.2661 1-4 EEL = 24419.3888 VDWAALS = 29632.2435 EELEC = -311516.8168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 257500.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195545.3268 EKtot = 49828.4427 EPtot = -245373.7695 BOND = 1442.9036 ANGLE = 3666.2739 DIHED = 5376.7589 1-4 NB = 1796.9583 1-4 EEL = 24419.8217 VDWAALS = 30092.7024 EELEC = -312169.1882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 257501.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195544.5903 EKtot = 49724.3088 EPtot = -245268.8991 BOND = 1469.6680 ANGLE = 3777.3739 DIHED = 5400.9019 1-4 NB = 1795.9041 1-4 EEL = 24420.6863 VDWAALS = 30009.5626 EELEC = -312142.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 257502.000 TEMP(K) = 305.34 PRESS = 0.0 Etot = -195548.0256 EKtot = 50349.1207 EPtot = -245897.1464 BOND = 1383.2381 ANGLE = 3717.6971 DIHED = 5413.8777 1-4 NB = 1787.0614 1-4 EEL = 24440.8207 VDWAALS = 29690.5928 EELEC = -312330.4341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9270E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 257503.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195544.8816 EKtot = 49763.3604 EPtot = -245308.2420 BOND = 1402.8113 ANGLE = 3758.8651 DIHED = 5388.5604 1-4 NB = 1811.8223 1-4 EEL = 24388.9790 VDWAALS = 30224.8240 EELEC = -312284.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 257504.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195546.0774 EKtot = 50066.8257 EPtot = -245612.9031 BOND = 1401.8953 ANGLE = 3664.3505 DIHED = 5422.7200 1-4 NB = 1814.8594 1-4 EEL = 24422.8726 VDWAALS = 29714.4627 EELEC = -312054.0637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 257505.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195544.4035 EKtot = 50009.8780 EPtot = -245554.2815 BOND = 1375.3325 ANGLE = 3779.9383 DIHED = 5394.8318 1-4 NB = 1804.3020 1-4 EEL = 24452.5515 VDWAALS = 30058.7856 EELEC = -312420.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 257506.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195545.4908 EKtot = 49972.8473 EPtot = -245518.3381 BOND = 1418.5461 ANGLE = 3755.3092 DIHED = 5393.7086 1-4 NB = 1773.7679 1-4 EEL = 24326.6617 VDWAALS = 29661.2519 EELEC = -311847.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 257507.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195546.0679 EKtot = 49855.2133 EPtot = -245401.2812 BOND = 1365.8967 ANGLE = 3771.7538 DIHED = 5364.5743 1-4 NB = 1817.3167 1-4 EEL = 24487.1065 VDWAALS = 29817.7998 EELEC = -312025.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 257508.000 TEMP(K) = 301.56 PRESS = 0.0 Etot = -195544.8353 EKtot = 49726.7857 EPtot = -245271.6210 BOND = 1398.8472 ANGLE = 3736.1223 DIHED = 5438.7946 1-4 NB = 1784.0976 1-4 EEL = 24388.0184 VDWAALS = 29938.5691 EELEC = -311956.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 257509.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195545.1109 EKtot = 49872.1684 EPtot = -245417.2793 BOND = 1399.3097 ANGLE = 3621.1860 DIHED = 5349.0227 1-4 NB = 1773.2035 1-4 EEL = 24448.0702 VDWAALS = 30308.1255 EELEC = -312316.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 257510.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195544.3538 EKtot = 49777.0730 EPtot = -245321.4268 BOND = 1432.3198 ANGLE = 3692.2885 DIHED = 5386.8295 1-4 NB = 1758.9983 1-4 EEL = 24362.4765 VDWAALS = 29995.8932 EELEC = -311950.2327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 257511.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195545.7832 EKtot = 49866.5891 EPtot = -245412.3723 BOND = 1353.6647 ANGLE = 3821.8750 DIHED = 5403.4897 1-4 NB = 1765.4113 1-4 EEL = 24372.4615 VDWAALS = 30085.5436 EELEC = -312214.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 257512.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195547.4403 EKtot = 49777.6164 EPtot = -245325.0567 BOND = 1395.6936 ANGLE = 3691.4849 DIHED = 5401.6673 1-4 NB = 1772.4056 1-4 EEL = 24399.0510 VDWAALS = 29536.3299 EELEC = -311521.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 257513.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195544.5014 EKtot = 49952.9606 EPtot = -245497.4620 BOND = 1367.9176 ANGLE = 3773.2475 DIHED = 5380.6212 1-4 NB = 1799.9645 1-4 EEL = 24418.8929 VDWAALS = 30169.5343 EELEC = -312407.6397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 257514.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195543.4280 EKtot = 49759.5687 EPtot = -245302.9967 BOND = 1423.0297 ANGLE = 3798.1173 DIHED = 5435.6867 1-4 NB = 1780.2556 1-4 EEL = 24343.1511 VDWAALS = 29467.9412 EELEC = -311551.1782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 257515.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195544.1178 EKtot = 50043.7837 EPtot = -245587.9015 BOND = 1393.4807 ANGLE = 3691.1769 DIHED = 5434.6455 1-4 NB = 1782.2702 1-4 EEL = 24398.7386 VDWAALS = 29558.1667 EELEC = -311846.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 257516.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195545.0884 EKtot = 49947.6961 EPtot = -245492.7845 BOND = 1398.2171 ANGLE = 3685.4689 DIHED = 5440.5304 1-4 NB = 1784.7649 1-4 EEL = 24400.1624 VDWAALS = 30201.5536 EELEC = -312403.4819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 257517.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195546.2885 EKtot = 49941.3316 EPtot = -245487.6201 BOND = 1347.1373 ANGLE = 3695.6749 DIHED = 5426.0810 1-4 NB = 1799.2647 1-4 EEL = 24448.1102 VDWAALS = 29870.9411 EELEC = -312074.8293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 257518.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195545.0042 EKtot = 49674.4944 EPtot = -245219.4986 BOND = 1429.6801 ANGLE = 3630.4816 DIHED = 5389.1693 1-4 NB = 1798.9182 1-4 EEL = 24420.8781 VDWAALS = 29833.9432 EELEC = -311722.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 257519.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -195545.0934 EKtot = 49628.0745 EPtot = -245173.1679 BOND = 1386.7904 ANGLE = 3726.5657 DIHED = 5408.6467 1-4 NB = 1780.2877 1-4 EEL = 24376.6166 VDWAALS = 29344.5360 EELEC = -311196.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 257520.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195545.2275 EKtot = 49832.1298 EPtot = -245377.3573 BOND = 1362.8930 ANGLE = 3738.6164 DIHED = 5388.7037 1-4 NB = 1765.2187 1-4 EEL = 24433.6512 VDWAALS = 30306.6676 EELEC = -312373.1079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 257521.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195545.3569 EKtot = 49935.7254 EPtot = -245481.0823 BOND = 1367.1930 ANGLE = 3725.2677 DIHED = 5421.5631 1-4 NB = 1784.4062 1-4 EEL = 24375.5722 VDWAALS = 30064.5505 EELEC = -312219.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 257522.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195545.0726 EKtot = 49855.1878 EPtot = -245400.2604 BOND = 1377.8958 ANGLE = 3756.7131 DIHED = 5403.9797 1-4 NB = 1792.9466 1-4 EEL = 24380.7463 VDWAALS = 30037.5929 EELEC = -312150.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 257523.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195545.5329 EKtot = 49814.4777 EPtot = -245360.0105 BOND = 1392.0828 ANGLE = 3799.0105 DIHED = 5414.8511 1-4 NB = 1801.7537 1-4 EEL = 24395.5024 VDWAALS = 30037.2935 EELEC = -312200.5045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 257524.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195545.6879 EKtot = 49734.6368 EPtot = -245280.3247 BOND = 1389.8366 ANGLE = 3727.2019 DIHED = 5398.4120 1-4 NB = 1798.3798 1-4 EEL = 24426.6916 VDWAALS = 29774.2527 EELEC = -311795.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 257525.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195545.3846 EKtot = 49980.1367 EPtot = -245525.5213 BOND = 1409.9475 ANGLE = 3708.4594 DIHED = 5418.0185 1-4 NB = 1774.2754 1-4 EEL = 24358.7341 VDWAALS = 29766.6860 EELEC = -311961.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 257526.000 TEMP(K) = 304.17 PRESS = 0.0 Etot = -195546.2110 EKtot = 50155.9086 EPtot = -245702.1196 BOND = 1395.9676 ANGLE = 3665.2985 DIHED = 5401.4790 1-4 NB = 1768.0654 1-4 EEL = 24464.0302 VDWAALS = 30448.8487 EELEC = -312845.8091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 257527.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195546.1436 EKtot = 50054.4165 EPtot = -245600.5601 BOND = 1396.4715 ANGLE = 3680.2846 DIHED = 5377.3950 1-4 NB = 1795.1144 1-4 EEL = 24403.3934 VDWAALS = 29492.6119 EELEC = -311745.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 257528.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195545.4342 EKtot = 50107.9410 EPtot = -245653.3753 BOND = 1415.9012 ANGLE = 3706.7962 DIHED = 5367.2211 1-4 NB = 1803.0799 1-4 EEL = 24339.0986 VDWAALS = 29975.9388 EELEC = -312261.4111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 257529.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195544.8915 EKtot = 49925.7875 EPtot = -245470.6789 BOND = 1391.1991 ANGLE = 3743.1372 DIHED = 5390.9539 1-4 NB = 1769.1316 1-4 EEL = 24348.6494 VDWAALS = 30174.7005 EELEC = -312288.4506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 257530.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195546.5786 EKtot = 50040.9192 EPtot = -245587.4979 BOND = 1360.0901 ANGLE = 3762.5369 DIHED = 5396.0134 1-4 NB = 1780.4476 1-4 EEL = 24355.6263 VDWAALS = 30016.9915 EELEC = -312259.2038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 257531.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195547.1788 EKtot = 49749.5584 EPtot = -245296.7373 BOND = 1398.1393 ANGLE = 3751.0533 DIHED = 5363.8413 1-4 NB = 1810.1709 1-4 EEL = 24437.7563 VDWAALS = 29435.6587 EELEC = -311493.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 257532.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195546.1717 EKtot = 50006.6971 EPtot = -245552.8689 BOND = 1434.3457 ANGLE = 3754.1664 DIHED = 5352.1737 1-4 NB = 1748.6723 1-4 EEL = 24324.3904 VDWAALS = 29655.6100 EELEC = -311822.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 257533.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195545.7796 EKtot = 49971.6862 EPtot = -245517.4658 BOND = 1380.6778 ANGLE = 3746.0909 DIHED = 5380.6567 1-4 NB = 1791.8019 1-4 EEL = 24381.3283 VDWAALS = 29775.3720 EELEC = -311973.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 257534.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195545.9114 EKtot = 49717.6631 EPtot = -245263.5745 BOND = 1428.6005 ANGLE = 3709.7299 DIHED = 5414.8677 1-4 NB = 1776.1045 1-4 EEL = 24406.4354 VDWAALS = 30076.7337 EELEC = -312076.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7895E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 257535.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195546.2460 EKtot = 50050.2274 EPtot = -245596.4734 BOND = 1460.7224 ANGLE = 3702.8255 DIHED = 5360.0854 1-4 NB = 1794.5559 1-4 EEL = 24422.8804 VDWAALS = 30138.6550 EELEC = -312476.1979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 257536.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195547.5728 EKtot = 50042.7056 EPtot = -245590.2784 BOND = 1416.9442 ANGLE = 3719.9442 DIHED = 5352.0746 1-4 NB = 1773.6690 1-4 EEL = 24321.0230 VDWAALS = 29645.9589 EELEC = -311819.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 257537.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195544.6669 EKtot = 49745.8359 EPtot = -245290.5029 BOND = 1371.4195 ANGLE = 3694.5758 DIHED = 5412.4108 1-4 NB = 1772.9445 1-4 EEL = 24379.9255 VDWAALS = 29836.0475 EELEC = -311757.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 257538.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195547.0029 EKtot = 49871.8012 EPtot = -245418.8042 BOND = 1398.4318 ANGLE = 3662.0545 DIHED = 5378.3602 1-4 NB = 1793.9847 1-4 EEL = 24385.6081 VDWAALS = 29947.9966 EELEC = -311985.2401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 257539.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195544.7154 EKtot = 49784.6638 EPtot = -245329.3792 BOND = 1415.6241 ANGLE = 3702.2560 DIHED = 5392.3211 1-4 NB = 1806.3651 1-4 EEL = 24410.3900 VDWAALS = 29771.3182 EELEC = -311827.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 257540.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -195546.5466 EKtot = 50118.9287 EPtot = -245665.4753 BOND = 1392.3156 ANGLE = 3723.1786 DIHED = 5348.1729 1-4 NB = 1810.8676 1-4 EEL = 24422.7210 VDWAALS = 30116.7416 EELEC = -312479.4727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 257541.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195543.4386 EKtot = 49906.8079 EPtot = -245450.2465 BOND = 1412.2014 ANGLE = 3725.4684 DIHED = 5393.3011 1-4 NB = 1793.0151 1-4 EEL = 24379.4845 VDWAALS = 29870.5614 EELEC = -312024.2784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9647E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 257542.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195544.9234 EKtot = 49863.7056 EPtot = -245408.6290 BOND = 1376.0822 ANGLE = 3704.0170 DIHED = 5382.5275 1-4 NB = 1782.4020 1-4 EEL = 24429.1483 VDWAALS = 29886.3796 EELEC = -311969.1856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 257543.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195545.8829 EKtot = 49995.7662 EPtot = -245541.6491 BOND = 1382.7269 ANGLE = 3660.9142 DIHED = 5380.5446 1-4 NB = 1792.7002 1-4 EEL = 24394.6310 VDWAALS = 29490.2722 EELEC = -311643.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 257544.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -195545.2226 EKtot = 49957.9753 EPtot = -245503.1980 BOND = 1391.6555 ANGLE = 3787.4048 DIHED = 5404.0621 1-4 NB = 1805.7862 1-4 EEL = 24427.1692 VDWAALS = 29974.9199 EELEC = -312294.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 257545.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195545.7238 EKtot = 50037.8344 EPtot = -245583.5581 BOND = 1429.3809 ANGLE = 3597.6876 DIHED = 5408.5743 1-4 NB = 1806.2576 1-4 EEL = 24412.9570 VDWAALS = 29878.4512 EELEC = -312116.8667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 257546.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195546.7520 EKtot = 49925.2301 EPtot = -245471.9821 BOND = 1405.2446 ANGLE = 3740.4929 DIHED = 5420.5216 1-4 NB = 1779.5056 1-4 EEL = 24335.5642 VDWAALS = 29388.1762 EELEC = -311541.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 257547.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195545.3678 EKtot = 49829.7098 EPtot = -245375.0776 BOND = 1420.1244 ANGLE = 3720.7875 DIHED = 5413.0171 1-4 NB = 1779.3600 1-4 EEL = 24399.2681 VDWAALS = 29251.6465 EELEC = -311359.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 257548.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195546.5799 EKtot = 50139.0397 EPtot = -245685.6196 BOND = 1393.2875 ANGLE = 3790.2045 DIHED = 5401.0217 1-4 NB = 1780.2661 1-4 EEL = 24359.0133 VDWAALS = 29870.6615 EELEC = -312280.0743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 257549.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195544.9648 EKtot = 49924.7325 EPtot = -245469.6972 BOND = 1397.9544 ANGLE = 3731.1603 DIHED = 5385.6333 1-4 NB = 1803.6869 1-4 EEL = 24456.3680 VDWAALS = 29580.3652 EELEC = -311824.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 257550.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195547.1794 EKtot = 49831.4582 EPtot = -245378.6376 BOND = 1403.9851 ANGLE = 3683.7234 DIHED = 5410.5474 1-4 NB = 1775.2690 1-4 EEL = 24369.0494 VDWAALS = 29577.4466 EELEC = -311598.6585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 257551.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195546.8497 EKtot = 49986.2289 EPtot = -245533.0786 BOND = 1456.9785 ANGLE = 3692.0142 DIHED = 5432.8468 1-4 NB = 1788.4037 1-4 EEL = 24370.5505 VDWAALS = 29728.7149 EELEC = -312002.5872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 257552.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195546.4204 EKtot = 50028.3807 EPtot = -245574.8011 BOND = 1431.6884 ANGLE = 3679.7282 DIHED = 5369.9492 1-4 NB = 1783.4974 1-4 EEL = 24437.7426 VDWAALS = 30014.9884 EELEC = -312292.3953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 257553.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195546.0589 EKtot = 49753.3440 EPtot = -245299.4030 BOND = 1479.0402 ANGLE = 3750.0374 DIHED = 5418.5195 1-4 NB = 1747.7233 1-4 EEL = 24294.3803 VDWAALS = 29582.4306 EELEC = -311571.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 257554.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195547.2012 EKtot = 49928.9662 EPtot = -245476.1675 BOND = 1407.7882 ANGLE = 3748.9958 DIHED = 5418.3558 1-4 NB = 1798.9697 1-4 EEL = 24407.9714 VDWAALS = 29708.4500 EELEC = -311966.6984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 257555.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195544.8454 EKtot = 49870.6102 EPtot = -245415.4555 BOND = 1377.8767 ANGLE = 3809.0948 DIHED = 5400.6820 1-4 NB = 1800.0790 1-4 EEL = 24403.8588 VDWAALS = 29956.6848 EELEC = -312163.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 257556.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195546.5480 EKtot = 50094.4634 EPtot = -245641.0114 BOND = 1414.7000 ANGLE = 3797.9839 DIHED = 5371.7394 1-4 NB = 1805.0964 1-4 EEL = 24449.1939 VDWAALS = 29953.7937 EELEC = -312433.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 257557.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195544.8403 EKtot = 49967.1485 EPtot = -245511.9888 BOND = 1476.9340 ANGLE = 3786.3492 DIHED = 5428.4863 1-4 NB = 1739.6193 1-4 EEL = 24318.6511 VDWAALS = 29897.4950 EELEC = -312159.5237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 257558.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195547.0517 EKtot = 49790.2937 EPtot = -245337.3454 BOND = 1424.6655 ANGLE = 3740.0728 DIHED = 5393.1847 1-4 NB = 1799.8742 1-4 EEL = 24387.2124 VDWAALS = 29720.9684 EELEC = -311803.3234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 257559.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195546.6225 EKtot = 49839.6284 EPtot = -245386.2509 BOND = 1410.9387 ANGLE = 3682.5348 DIHED = 5414.5566 1-4 NB = 1773.1592 1-4 EEL = 24321.7529 VDWAALS = 29445.8170 EELEC = -311435.0100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 257560.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195544.4141 EKtot = 49717.0906 EPtot = -245261.5046 BOND = 1357.4675 ANGLE = 3723.5176 DIHED = 5446.5247 1-4 NB = 1793.5502 1-4 EEL = 24391.4952 VDWAALS = 30166.9459 EELEC = -312141.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 257561.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195546.8103 EKtot = 49864.0509 EPtot = -245410.8612 BOND = 1392.7530 ANGLE = 3770.7739 DIHED = 5378.6554 1-4 NB = 1808.4019 1-4 EEL = 24323.5335 VDWAALS = 30111.2220 EELEC = -312196.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 257562.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195546.3963 EKtot = 49932.7629 EPtot = -245479.1592 BOND = 1412.9936 ANGLE = 3674.9780 DIHED = 5389.9705 1-4 NB = 1786.7177 1-4 EEL = 24364.3501 VDWAALS = 29811.3541 EELEC = -311919.5232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 257563.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195544.3524 EKtot = 49987.0643 EPtot = -245531.4167 BOND = 1374.5168 ANGLE = 3797.3304 DIHED = 5406.4049 1-4 NB = 1808.7578 1-4 EEL = 24378.6135 VDWAALS = 29449.0915 EELEC = -311746.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 257564.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195544.8746 EKtot = 49945.3730 EPtot = -245490.2476 BOND = 1437.6149 ANGLE = 3805.6734 DIHED = 5373.9433 1-4 NB = 1800.1947 1-4 EEL = 24359.6436 VDWAALS = 29806.6903 EELEC = -312074.0079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 257565.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195546.4951 EKtot = 49976.7703 EPtot = -245523.2655 BOND = 1430.8156 ANGLE = 3731.5388 DIHED = 5387.7013 1-4 NB = 1766.8548 1-4 EEL = 24382.0125 VDWAALS = 29765.2542 EELEC = -311987.4426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 257566.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195547.1265 EKtot = 50041.5434 EPtot = -245588.6698 BOND = 1427.4441 ANGLE = 3748.2767 DIHED = 5385.0020 1-4 NB = 1821.3816 1-4 EEL = 24377.9429 VDWAALS = 29920.4157 EELEC = -312269.1328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 257567.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195546.5049 EKtot = 49879.2298 EPtot = -245425.7347 BOND = 1429.3254 ANGLE = 3740.2807 DIHED = 5371.0302 1-4 NB = 1796.6746 1-4 EEL = 24446.6752 VDWAALS = 29616.3226 EELEC = -311826.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 257568.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195546.0079 EKtot = 49939.8881 EPtot = -245485.8960 BOND = 1361.4370 ANGLE = 3763.0553 DIHED = 5392.2577 1-4 NB = 1817.7275 1-4 EEL = 24409.0077 VDWAALS = 29743.3399 EELEC = -311972.7211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 257569.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195545.1037 EKtot = 49747.3576 EPtot = -245292.4613 BOND = 1405.7335 ANGLE = 3765.2991 DIHED = 5372.8091 1-4 NB = 1783.8884 1-4 EEL = 24347.8998 VDWAALS = 29755.1450 EELEC = -311723.2362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 257570.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195545.4242 EKtot = 49857.0232 EPtot = -245402.4474 BOND = 1399.7793 ANGLE = 3801.7887 DIHED = 5414.1338 1-4 NB = 1804.5853 1-4 EEL = 24413.3160 VDWAALS = 29969.5815 EELEC = -312205.6320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 257571.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195546.5938 EKtot = 49847.7663 EPtot = -245394.3602 BOND = 1418.9423 ANGLE = 3766.7391 DIHED = 5367.4490 1-4 NB = 1813.7650 1-4 EEL = 24434.7217 VDWAALS = 30038.7444 EELEC = -312234.7216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 257572.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195546.9022 EKtot = 50063.0865 EPtot = -245609.9887 BOND = 1428.2916 ANGLE = 3716.8764 DIHED = 5411.7803 1-4 NB = 1785.4280 1-4 EEL = 24450.1506 VDWAALS = 30282.1835 EELEC = -312684.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 257573.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195547.5851 EKtot = 50006.7505 EPtot = -245554.3356 BOND = 1366.2123 ANGLE = 3777.4017 DIHED = 5390.3224 1-4 NB = 1791.0948 1-4 EEL = 24431.3874 VDWAALS = 29679.7308 EELEC = -311990.4850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 257574.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195544.8176 EKtot = 49980.5611 EPtot = -245525.3787 BOND = 1401.9453 ANGLE = 3747.1969 DIHED = 5371.2977 1-4 NB = 1813.9679 1-4 EEL = 24429.8606 VDWAALS = 29672.7585 EELEC = -311962.4056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 257575.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -195544.6006 EKtot = 50026.9352 EPtot = -245571.5358 BOND = 1418.8328 ANGLE = 3741.4211 DIHED = 5377.5885 1-4 NB = 1774.9251 1-4 EEL = 24366.2351 VDWAALS = 30135.3020 EELEC = -312385.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 257576.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195544.9293 EKtot = 49910.0650 EPtot = -245454.9943 BOND = 1386.3887 ANGLE = 3790.0813 DIHED = 5385.1425 1-4 NB = 1811.6211 1-4 EEL = 24438.1741 VDWAALS = 29856.5970 EELEC = -312122.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 257577.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195545.3530 EKtot = 49812.0993 EPtot = -245357.4523 BOND = 1434.0160 ANGLE = 3769.5645 DIHED = 5389.3009 1-4 NB = 1789.1989 1-4 EEL = 24338.7924 VDWAALS = 29780.5618 EELEC = -311858.8869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 257578.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -195545.1164 EKtot = 50138.6719 EPtot = -245683.7883 BOND = 1402.1019 ANGLE = 3720.8245 DIHED = 5368.1071 1-4 NB = 1796.8518 1-4 EEL = 24475.3604 VDWAALS = 29855.0702 EELEC = -312302.1042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 257579.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195545.2703 EKtot = 50007.7503 EPtot = -245553.0206 BOND = 1371.2300 ANGLE = 3748.7418 DIHED = 5449.4166 1-4 NB = 1812.1017 1-4 EEL = 24410.5414 VDWAALS = 29760.7309 EELEC = -312105.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 257580.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195544.5226 EKtot = 50052.2949 EPtot = -245596.8175 BOND = 1437.1867 ANGLE = 3661.8889 DIHED = 5392.6437 1-4 NB = 1766.7551 1-4 EEL = 24324.0314 VDWAALS = 29979.8625 EELEC = -312159.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 257581.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195545.9359 EKtot = 50042.9954 EPtot = -245588.9313 BOND = 1389.6407 ANGLE = 3718.0114 DIHED = 5468.3020 1-4 NB = 1784.3597 1-4 EEL = 24355.3248 VDWAALS = 30270.1293 EELEC = -312574.6992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 257582.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195545.2138 EKtot = 49780.6561 EPtot = -245325.8699 BOND = 1398.9848 ANGLE = 3730.2773 DIHED = 5370.6742 1-4 NB = 1818.5736 1-4 EEL = 24438.1397 VDWAALS = 29934.0458 EELEC = -312016.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 257583.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195545.6791 EKtot = 49846.1296 EPtot = -245391.8087 BOND = 1417.0988 ANGLE = 3725.6664 DIHED = 5432.1849 1-4 NB = 1788.4290 1-4 EEL = 24427.5722 VDWAALS = 29972.1241 EELEC = -312154.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 257584.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195544.1315 EKtot = 49727.9215 EPtot = -245272.0529 BOND = 1431.5061 ANGLE = 3814.4179 DIHED = 5385.6675 1-4 NB = 1757.5565 1-4 EEL = 24384.8860 VDWAALS = 30035.1801 EELEC = -312081.2670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 257585.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195545.6823 EKtot = 49762.8145 EPtot = -245308.4968 BOND = 1398.0880 ANGLE = 3708.4523 DIHED = 5380.8927 1-4 NB = 1787.2957 1-4 EEL = 24415.5087 VDWAALS = 29781.2348 EELEC = -311779.9689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 257586.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195546.4679 EKtot = 49934.8947 EPtot = -245481.3625 BOND = 1410.8310 ANGLE = 3786.3301 DIHED = 5375.9571 1-4 NB = 1814.7827 1-4 EEL = 24367.7720 VDWAALS = 30211.0683 EELEC = -312448.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 257587.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195546.4756 EKtot = 49948.7477 EPtot = -245495.2233 BOND = 1357.9903 ANGLE = 3779.7078 DIHED = 5371.5958 1-4 NB = 1791.5492 1-4 EEL = 24385.9491 VDWAALS = 29630.8243 EELEC = -311812.8398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 257588.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195544.9143 EKtot = 50033.8983 EPtot = -245578.8127 BOND = 1405.8191 ANGLE = 3779.7249 DIHED = 5364.8138 1-4 NB = 1805.9291 1-4 EEL = 24418.3431 VDWAALS = 29536.6869 EELEC = -311890.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 257589.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195546.6634 EKtot = 49759.2805 EPtot = -245305.9439 BOND = 1388.7685 ANGLE = 3725.6740 DIHED = 5408.0485 1-4 NB = 1793.4607 1-4 EEL = 24438.4477 VDWAALS = 29855.3044 EELEC = -311915.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 257590.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195543.9103 EKtot = 49994.6846 EPtot = -245538.5950 BOND = 1410.9656 ANGLE = 3693.0162 DIHED = 5416.6078 1-4 NB = 1816.0059 1-4 EEL = 24423.5511 VDWAALS = 30251.5436 EELEC = -312550.2851 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 257591.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195545.8524 EKtot = 49888.9832 EPtot = -245434.8356 BOND = 1419.3712 ANGLE = 3664.9628 DIHED = 5403.0591 1-4 NB = 1803.6812 1-4 EEL = 24427.2898 VDWAALS = 30121.2617 EELEC = -312274.4614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 257592.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195545.8676 EKtot = 49904.8142 EPtot = -245450.6818 BOND = 1359.7410 ANGLE = 3742.7193 DIHED = 5362.6332 1-4 NB = 1788.5245 1-4 EEL = 24398.4612 VDWAALS = 29825.5670 EELEC = -311928.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 257593.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195546.1196 EKtot = 50098.1640 EPtot = -245644.2836 BOND = 1393.7141 ANGLE = 3765.1503 DIHED = 5405.8305 1-4 NB = 1787.8852 1-4 EEL = 24381.1529 VDWAALS = 29888.4322 EELEC = -312266.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 257594.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195544.8331 EKtot = 49812.8468 EPtot = -245357.6799 BOND = 1367.0844 ANGLE = 3803.5316 DIHED = 5436.1687 1-4 NB = 1789.8536 1-4 EEL = 24441.8928 VDWAALS = 30053.1248 EELEC = -312249.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 257595.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195545.0316 EKtot = 50073.8257 EPtot = -245618.8573 BOND = 1373.4235 ANGLE = 3740.9149 DIHED = 5381.6992 1-4 NB = 1810.2892 1-4 EEL = 24369.1391 VDWAALS = 30109.2067 EELEC = -312403.5299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 257596.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195546.5738 EKtot = 50104.2550 EPtot = -245650.8288 BOND = 1370.5753 ANGLE = 3753.7947 DIHED = 5400.3405 1-4 NB = 1779.6388 1-4 EEL = 24403.0965 VDWAALS = 30133.9323 EELEC = -312492.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 257597.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195546.6344 EKtot = 50036.9000 EPtot = -245583.5344 BOND = 1407.6991 ANGLE = 3722.8440 DIHED = 5450.1043 1-4 NB = 1777.8252 1-4 EEL = 24443.4958 VDWAALS = 30056.8753 EELEC = -312442.3782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 257598.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195544.9587 EKtot = 49998.6469 EPtot = -245543.6056 BOND = 1415.6900 ANGLE = 3799.1615 DIHED = 5408.7731 1-4 NB = 1787.5711 1-4 EEL = 24434.6386 VDWAALS = 29940.9686 EELEC = -312330.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 257599.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195546.9651 EKtot = 49985.7952 EPtot = -245532.7603 BOND = 1337.7069 ANGLE = 3765.4643 DIHED = 5383.6029 1-4 NB = 1779.7980 1-4 EEL = 24440.9614 VDWAALS = 29622.5833 EELEC = -311862.8771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 257600.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195545.4113 EKtot = 50123.2600 EPtot = -245668.6713 BOND = 1372.3532 ANGLE = 3743.8643 DIHED = 5407.5788 1-4 NB = 1782.7570 1-4 EEL = 24392.9237 VDWAALS = 29635.6889 EELEC = -312003.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 257601.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195544.9410 EKtot = 49845.4696 EPtot = -245390.4106 BOND = 1401.2884 ANGLE = 3722.3975 DIHED = 5425.3353 1-4 NB = 1800.6768 1-4 EEL = 24458.9071 VDWAALS = 29531.3498 EELEC = -311730.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 257602.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195547.0077 EKtot = 49867.4617 EPtot = -245414.4694 BOND = 1428.6794 ANGLE = 3648.5183 DIHED = 5417.5660 1-4 NB = 1807.0103 1-4 EEL = 24441.8483 VDWAALS = 29452.8747 EELEC = -311610.9664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 257603.000 TEMP(K) = 301.12 PRESS = 0.0 Etot = -195545.8782 EKtot = 49653.5612 EPtot = -245199.4394 BOND = 1368.0443 ANGLE = 3755.1174 DIHED = 5412.0042 1-4 NB = 1802.0701 1-4 EEL = 24422.8861 VDWAALS = 30241.4827 EELEC = -312201.0443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 257604.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195545.8897 EKtot = 49862.9456 EPtot = -245408.8354 BOND = 1401.6145 ANGLE = 3666.0826 DIHED = 5389.4262 1-4 NB = 1767.5640 1-4 EEL = 24413.9257 VDWAALS = 29623.9386 EELEC = -311671.3869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9159E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 257605.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195545.2473 EKtot = 49967.1762 EPtot = -245512.4235 BOND = 1413.8076 ANGLE = 3707.1696 DIHED = 5370.6901 1-4 NB = 1793.7130 1-4 EEL = 24394.8484 VDWAALS = 29614.8623 EELEC = -311807.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 257606.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -195546.3662 EKtot = 49902.8573 EPtot = -245449.2235 BOND = 1379.8861 ANGLE = 3752.9538 DIHED = 5394.6597 1-4 NB = 1774.9052 1-4 EEL = 24421.6646 VDWAALS = 29736.9171 EELEC = -311910.2100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 257607.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195544.1675 EKtot = 49957.3659 EPtot = -245501.5334 BOND = 1392.3433 ANGLE = 3695.2291 DIHED = 5455.3018 1-4 NB = 1789.9306 1-4 EEL = 24379.2005 VDWAALS = 29961.5848 EELEC = -312175.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 257608.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195543.6572 EKtot = 49818.8405 EPtot = -245362.4977 BOND = 1421.3726 ANGLE = 3764.6360 DIHED = 5388.2670 1-4 NB = 1782.7854 1-4 EEL = 24402.4551 VDWAALS = 29983.4206 EELEC = -312105.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 257609.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195545.8265 EKtot = 50051.3007 EPtot = -245597.1271 BOND = 1400.5169 ANGLE = 3666.9682 DIHED = 5406.1182 1-4 NB = 1815.9070 1-4 EEL = 24441.1783 VDWAALS = 29847.6269 EELEC = -312175.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 257610.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195547.1930 EKtot = 50062.2020 EPtot = -245609.3950 BOND = 1374.0652 ANGLE = 3689.5082 DIHED = 5387.6301 1-4 NB = 1795.0103 1-4 EEL = 24420.8508 VDWAALS = 30232.2112 EELEC = -312508.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 257611.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195546.4559 EKtot = 49992.2387 EPtot = -245538.6946 BOND = 1415.3312 ANGLE = 3693.2943 DIHED = 5388.2636 1-4 NB = 1805.5551 1-4 EEL = 24441.8783 VDWAALS = 30100.1098 EELEC = -312383.1269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 257612.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195545.4826 EKtot = 49951.2449 EPtot = -245496.7275 BOND = 1401.6286 ANGLE = 3784.0960 DIHED = 5409.7527 1-4 NB = 1800.0593 1-4 EEL = 24386.4698 VDWAALS = 29755.7303 EELEC = -312034.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 257613.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195545.8133 EKtot = 49758.2455 EPtot = -245304.0587 BOND = 1422.8816 ANGLE = 3739.1711 DIHED = 5343.3303 1-4 NB = 1805.9685 1-4 EEL = 24412.5200 VDWAALS = 29535.6465 EELEC = -311563.5767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 257614.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195544.3132 EKtot = 49843.5863 EPtot = -245387.8995 BOND = 1444.4571 ANGLE = 3719.1391 DIHED = 5386.6809 1-4 NB = 1809.9177 1-4 EEL = 24350.9221 VDWAALS = 29807.1530 EELEC = -311906.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 257615.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195544.9974 EKtot = 49901.5145 EPtot = -245446.5119 BOND = 1395.5843 ANGLE = 3730.2108 DIHED = 5428.6450 1-4 NB = 1809.7443 1-4 EEL = 24405.7586 VDWAALS = 29895.1606 EELEC = -312111.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 257616.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195545.5670 EKtot = 49754.0294 EPtot = -245299.5964 BOND = 1457.0884 ANGLE = 3736.8896 DIHED = 5368.5544 1-4 NB = 1810.7807 1-4 EEL = 24390.3510 VDWAALS = 29662.3732 EELEC = -311725.6338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 257617.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195545.7732 EKtot = 49870.1988 EPtot = -245415.9721 BOND = 1426.3374 ANGLE = 3699.1785 DIHED = 5393.5509 1-4 NB = 1798.8386 1-4 EEL = 24415.9950 VDWAALS = 29925.8792 EELEC = -312075.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 257618.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195545.5056 EKtot = 49971.0676 EPtot = -245516.5731 BOND = 1371.0667 ANGLE = 3777.8141 DIHED = 5374.5516 1-4 NB = 1793.4874 1-4 EEL = 24422.5451 VDWAALS = 30033.3834 EELEC = -312289.4214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 257619.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195544.8173 EKtot = 49940.2383 EPtot = -245485.0556 BOND = 1419.7788 ANGLE = 3775.6471 DIHED = 5375.7499 1-4 NB = 1790.7482 1-4 EEL = 24444.6066 VDWAALS = 29747.0006 EELEC = -312038.5868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 257620.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195545.7619 EKtot = 49856.8392 EPtot = -245402.6011 BOND = 1372.8279 ANGLE = 3737.8892 DIHED = 5400.3211 1-4 NB = 1807.5116 1-4 EEL = 24469.1585 VDWAALS = 29923.5529 EELEC = -312113.8622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 257621.000 TEMP(K) = 304.05 PRESS = 0.0 Etot = -195546.0616 EKtot = 50137.1993 EPtot = -245683.2608 BOND = 1399.5392 ANGLE = 3754.2019 DIHED = 5399.5432 1-4 NB = 1814.6520 1-4 EEL = 24470.1949 VDWAALS = 29883.3939 EELEC = -312404.7859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 257622.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195545.9374 EKtot = 49935.5696 EPtot = -245481.5069 BOND = 1390.1158 ANGLE = 3724.7017 DIHED = 5368.4531 1-4 NB = 1817.1965 1-4 EEL = 24502.5941 VDWAALS = 29907.3864 EELEC = -312191.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 257623.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195545.4607 EKtot = 49736.2696 EPtot = -245281.7303 BOND = 1419.5342 ANGLE = 3705.0102 DIHED = 5406.9035 1-4 NB = 1810.7839 1-4 EEL = 24502.1896 VDWAALS = 29636.1898 EELEC = -311762.3416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 257624.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195544.2728 EKtot = 50005.4742 EPtot = -245549.7469 BOND = 1422.7685 ANGLE = 3809.8833 DIHED = 5402.8404 1-4 NB = 1766.6134 1-4 EEL = 24415.4116 VDWAALS = 30251.0248 EELEC = -312618.2890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 257625.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195544.3077 EKtot = 49937.9124 EPtot = -245482.2200 BOND = 1434.9227 ANGLE = 3738.7722 DIHED = 5407.8155 1-4 NB = 1785.0983 1-4 EEL = 24371.6373 VDWAALS = 29914.4659 EELEC = -312134.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 257626.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195544.1753 EKtot = 49865.9327 EPtot = -245410.1080 BOND = 1408.1705 ANGLE = 3807.0810 DIHED = 5415.6925 1-4 NB = 1794.0708 1-4 EEL = 24475.8644 VDWAALS = 29871.4015 EELEC = -312182.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 257627.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195545.3085 EKtot = 49759.3653 EPtot = -245304.6738 BOND = 1416.9286 ANGLE = 3754.2941 DIHED = 5398.4850 1-4 NB = 1831.2452 1-4 EEL = 24465.8834 VDWAALS = 29606.8155 EELEC = -311778.3255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 257628.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195544.6121 EKtot = 49862.9152 EPtot = -245407.5273 BOND = 1436.2662 ANGLE = 3748.7011 DIHED = 5435.3205 1-4 NB = 1799.3491 1-4 EEL = 24425.1031 VDWAALS = 30218.0472 EELEC = -312470.3145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 257629.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195544.9710 EKtot = 49994.8775 EPtot = -245539.8485 BOND = 1402.9674 ANGLE = 3764.5520 DIHED = 5356.2552 1-4 NB = 1809.6067 1-4 EEL = 24438.1195 VDWAALS = 29624.3041 EELEC = -311935.6535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 257630.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195543.7165 EKtot = 50023.2679 EPtot = -245566.9844 BOND = 1407.7278 ANGLE = 3737.9123 DIHED = 5384.7239 1-4 NB = 1789.0841 1-4 EEL = 24470.1250 VDWAALS = 29920.0833 EELEC = -312276.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 257631.000 TEMP(K) = 304.51 PRESS = 0.0 Etot = -195547.4809 EKtot = 50212.7253 EPtot = -245760.2062 BOND = 1414.7098 ANGLE = 3761.4745 DIHED = 5419.5577 1-4 NB = 1774.3155 1-4 EEL = 24384.1589 VDWAALS = 30033.3740 EELEC = -312547.7966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 257632.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195546.5896 EKtot = 49777.3490 EPtot = -245323.9387 BOND = 1384.1012 ANGLE = 3741.4064 DIHED = 5401.8451 1-4 NB = 1813.1092 1-4 EEL = 24451.3123 VDWAALS = 30024.2457 EELEC = -312139.9585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 257633.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195545.4414 EKtot = 49875.5472 EPtot = -245420.9886 BOND = 1432.0028 ANGLE = 3691.8130 DIHED = 5341.1256 1-4 NB = 1782.3350 1-4 EEL = 24426.2163 VDWAALS = 30071.3618 EELEC = -312165.8432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 257634.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195545.7961 EKtot = 49914.3099 EPtot = -245460.1060 BOND = 1422.2184 ANGLE = 3689.0576 DIHED = 5395.2401 1-4 NB = 1756.8027 1-4 EEL = 24439.6056 VDWAALS = 29961.6705 EELEC = -312124.7009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 257635.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195545.5220 EKtot = 49876.2428 EPtot = -245421.7647 BOND = 1383.5293 ANGLE = 3773.9056 DIHED = 5392.7483 1-4 NB = 1768.6255 1-4 EEL = 24383.9998 VDWAALS = 29645.3637 EELEC = -311769.9370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 257636.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195546.3708 EKtot = 49964.6387 EPtot = -245511.0095 BOND = 1440.6936 ANGLE = 3650.6285 DIHED = 5415.3277 1-4 NB = 1776.4619 1-4 EEL = 24370.8096 VDWAALS = 29725.5705 EELEC = -311890.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 257637.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195544.8572 EKtot = 49930.9586 EPtot = -245475.8158 BOND = 1397.5634 ANGLE = 3734.2880 DIHED = 5417.5327 1-4 NB = 1805.1312 1-4 EEL = 24441.0016 VDWAALS = 29802.9931 EELEC = -312074.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 257638.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195543.9432 EKtot = 49995.4533 EPtot = -245539.3965 BOND = 1413.4837 ANGLE = 3714.5253 DIHED = 5358.6261 1-4 NB = 1753.6902 1-4 EEL = 24344.6120 VDWAALS = 29873.1953 EELEC = -311997.5291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 257639.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195545.5897 EKtot = 49990.9790 EPtot = -245536.5687 BOND = 1364.8016 ANGLE = 3684.6754 DIHED = 5373.0099 1-4 NB = 1770.8844 1-4 EEL = 24486.6639 VDWAALS = 29728.3855 EELEC = -311944.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 257640.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195545.8481 EKtot = 49934.6742 EPtot = -245480.5223 BOND = 1391.0999 ANGLE = 3688.2450 DIHED = 5335.2451 1-4 NB = 1775.1950 1-4 EEL = 24398.0109 VDWAALS = 29722.7634 EELEC = -311791.0816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 257641.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195545.8537 EKtot = 49834.1210 EPtot = -245379.9747 BOND = 1409.4837 ANGLE = 3692.9682 DIHED = 5371.9653 1-4 NB = 1759.1598 1-4 EEL = 24300.7286 VDWAALS = 29938.2038 EELEC = -311852.4841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 257642.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195544.6028 EKtot = 49931.7675 EPtot = -245476.3703 BOND = 1367.3786 ANGLE = 3662.1908 DIHED = 5364.8136 1-4 NB = 1814.1983 1-4 EEL = 24447.3242 VDWAALS = 30056.2675 EELEC = -312188.5434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 257643.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -195545.3783 EKtot = 50105.8773 EPtot = -245651.2556 BOND = 1379.5594 ANGLE = 3723.5967 DIHED = 5403.2513 1-4 NB = 1778.8873 1-4 EEL = 24364.0593 VDWAALS = 30082.9612 EELEC = -312383.5707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 257644.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195545.8433 EKtot = 49944.6758 EPtot = -245490.5191 BOND = 1394.7581 ANGLE = 3718.2501 DIHED = 5442.6045 1-4 NB = 1785.2480 1-4 EEL = 24418.5646 VDWAALS = 29818.1076 EELEC = -312068.0520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 257645.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195545.9504 EKtot = 49931.1002 EPtot = -245477.0506 BOND = 1408.5158 ANGLE = 3669.8382 DIHED = 5367.0271 1-4 NB = 1793.3393 1-4 EEL = 24446.6642 VDWAALS = 29743.3956 EELEC = -311905.8307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 257646.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195545.7635 EKtot = 49722.1741 EPtot = -245267.9376 BOND = 1377.2909 ANGLE = 3645.3331 DIHED = 5419.3851 1-4 NB = 1812.1471 1-4 EEL = 24382.9464 VDWAALS = 29787.7922 EELEC = -311692.8323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 257647.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195544.5947 EKtot = 49869.4872 EPtot = -245414.0819 BOND = 1420.1877 ANGLE = 3684.3183 DIHED = 5378.3995 1-4 NB = 1802.3094 1-4 EEL = 24397.9038 VDWAALS = 29920.8779 EELEC = -312018.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 257648.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195544.1846 EKtot = 49871.3647 EPtot = -245415.5493 BOND = 1408.6851 ANGLE = 3679.5507 DIHED = 5422.2998 1-4 NB = 1772.2160 1-4 EEL = 24367.9140 VDWAALS = 30103.3541 EELEC = -312169.5691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 257649.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195545.0113 EKtot = 49917.7703 EPtot = -245462.7816 BOND = 1425.2381 ANGLE = 3743.2304 DIHED = 5352.8397 1-4 NB = 1778.0044 1-4 EEL = 24467.8541 VDWAALS = 29876.5998 EELEC = -312106.5480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 257650.000 TEMP(K) = 304.07 PRESS = 0.0 Etot = -195545.5328 EKtot = 50139.1981 EPtot = -245684.7309 BOND = 1363.9482 ANGLE = 3743.4057 DIHED = 5382.6681 1-4 NB = 1762.8943 1-4 EEL = 24407.7157 VDWAALS = 30346.6100 EELEC = -312691.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 257651.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195543.8604 EKtot = 49748.8500 EPtot = -245292.7104 BOND = 1388.4942 ANGLE = 3741.7219 DIHED = 5399.3901 1-4 NB = 1782.7204 1-4 EEL = 24434.1767 VDWAALS = 30165.1524 EELEC = -312204.3661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 257652.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195544.7199 EKtot = 50079.3840 EPtot = -245624.1039 BOND = 1418.6121 ANGLE = 3697.7785 DIHED = 5401.9267 1-4 NB = 1810.4272 1-4 EEL = 24454.9461 VDWAALS = 29783.5729 EELEC = -312191.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 257653.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195544.2262 EKtot = 49940.6231 EPtot = -245484.8493 BOND = 1395.2779 ANGLE = 3738.5412 DIHED = 5413.4951 1-4 NB = 1755.6617 1-4 EEL = 24368.1965 VDWAALS = 29946.4191 EELEC = -312102.4408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 257654.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195546.5925 EKtot = 49954.4467 EPtot = -245501.0392 BOND = 1362.7122 ANGLE = 3664.5721 DIHED = 5404.3721 1-4 NB = 1807.1516 1-4 EEL = 24449.6891 VDWAALS = 29756.8863 EELEC = -311946.4227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 257655.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195544.9119 EKtot = 50108.4672 EPtot = -245653.3790 BOND = 1395.1480 ANGLE = 3691.6856 DIHED = 5385.5382 1-4 NB = 1803.7733 1-4 EEL = 24439.6999 VDWAALS = 29803.5603 EELEC = -312172.7843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 257656.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195546.1974 EKtot = 49905.9301 EPtot = -245452.1275 BOND = 1355.9997 ANGLE = 3687.8313 DIHED = 5402.4026 1-4 NB = 1796.5666 1-4 EEL = 24452.7833 VDWAALS = 30253.8244 EELEC = -312401.5355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 257657.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195544.9833 EKtot = 49898.9473 EPtot = -245443.9306 BOND = 1406.4898 ANGLE = 3723.7409 DIHED = 5402.5318 1-4 NB = 1769.2875 1-4 EEL = 24395.1769 VDWAALS = 29831.7585 EELEC = -311972.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 257658.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195544.8779 EKtot = 49699.7088 EPtot = -245244.5867 BOND = 1388.0805 ANGLE = 3681.0954 DIHED = 5400.3778 1-4 NB = 1790.5747 1-4 EEL = 24426.7231 VDWAALS = 30104.8711 EELEC = -312036.3093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 257659.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195544.7106 EKtot = 50053.7002 EPtot = -245598.4108 BOND = 1396.6200 ANGLE = 3737.9752 DIHED = 5394.5501 1-4 NB = 1803.8385 1-4 EEL = 24458.3420 VDWAALS = 29998.0682 EELEC = -312387.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 257660.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195546.1252 EKtot = 49968.1387 EPtot = -245514.2639 BOND = 1405.4926 ANGLE = 3741.8666 DIHED = 5383.6305 1-4 NB = 1782.7736 1-4 EEL = 24374.9451 VDWAALS = 30148.3937 EELEC = -312351.3659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 257661.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195545.9869 EKtot = 50034.2136 EPtot = -245580.2005 BOND = 1347.9999 ANGLE = 3677.5065 DIHED = 5432.3635 1-4 NB = 1778.9039 1-4 EEL = 24432.4275 VDWAALS = 30018.7019 EELEC = -312268.1037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 257662.000 TEMP(K) = 304.28 PRESS = 0.0 Etot = -195545.2383 EKtot = 50175.3428 EPtot = -245720.5810 BOND = 1399.6363 ANGLE = 3653.1492 DIHED = 5401.2080 1-4 NB = 1788.2106 1-4 EEL = 24524.1465 VDWAALS = 30219.6269 EELEC = -312706.5584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 257663.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195545.3654 EKtot = 50041.2111 EPtot = -245586.5765 BOND = 1408.9004 ANGLE = 3638.4766 DIHED = 5410.4795 1-4 NB = 1799.5529 1-4 EEL = 24436.4623 VDWAALS = 29634.2881 EELEC = -311914.7364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 257664.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195544.6970 EKtot = 50007.2383 EPtot = -245551.9354 BOND = 1406.4305 ANGLE = 3610.9202 DIHED = 5376.7304 1-4 NB = 1791.6225 1-4 EEL = 24406.0818 VDWAALS = 29922.5901 EELEC = -312066.3109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 257665.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195545.5443 EKtot = 49814.0737 EPtot = -245359.6180 BOND = 1362.9053 ANGLE = 3665.5538 DIHED = 5384.0665 1-4 NB = 1800.4925 1-4 EEL = 24453.9790 VDWAALS = 30211.3068 EELEC = -312237.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 257666.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195546.1184 EKtot = 49869.8098 EPtot = -245415.9282 BOND = 1393.9868 ANGLE = 3666.1573 DIHED = 5374.0038 1-4 NB = 1800.3158 1-4 EEL = 24418.6069 VDWAALS = 29773.2551 EELEC = -311842.2538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 257667.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195544.7947 EKtot = 50006.7577 EPtot = -245551.5525 BOND = 1360.8159 ANGLE = 3757.1287 DIHED = 5352.5168 1-4 NB = 1783.9138 1-4 EEL = 24395.2470 VDWAALS = 29790.6686 EELEC = -311991.8433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 257668.000 TEMP(K) = 301.25 PRESS = 0.0 Etot = -195544.2563 EKtot = 49674.4862 EPtot = -245218.7424 BOND = 1373.2984 ANGLE = 3700.0674 DIHED = 5412.5435 1-4 NB = 1787.9477 1-4 EEL = 24363.8863 VDWAALS = 30110.1152 EELEC = -311966.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 257669.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195545.4275 EKtot = 49933.6831 EPtot = -245479.1105 BOND = 1417.7822 ANGLE = 3687.1704 DIHED = 5403.4537 1-4 NB = 1759.2312 1-4 EEL = 24409.8684 VDWAALS = 29873.8064 EELEC = -312030.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 257670.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195546.3446 EKtot = 49881.2623 EPtot = -245427.6069 BOND = 1447.8449 ANGLE = 3666.8823 DIHED = 5413.8244 1-4 NB = 1774.1036 1-4 EEL = 24405.3809 VDWAALS = 29962.0279 EELEC = -312097.6709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 257671.000 TEMP(K) = 301.79 PRESS = 0.0 Etot = -195544.3434 EKtot = 49764.5343 EPtot = -245308.8777 BOND = 1444.2082 ANGLE = 3754.2122 DIHED = 5365.7086 1-4 NB = 1751.3814 1-4 EEL = 24356.6538 VDWAALS = 30105.0042 EELEC = -312086.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 257672.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195545.4930 EKtot = 50017.3788 EPtot = -245562.8718 BOND = 1399.5019 ANGLE = 3702.3387 DIHED = 5349.3079 1-4 NB = 1777.4803 1-4 EEL = 24351.6208 VDWAALS = 29798.0620 EELEC = -311941.1834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 257673.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195544.6641 EKtot = 49858.6451 EPtot = -245403.3091 BOND = 1410.8342 ANGLE = 3621.1734 DIHED = 5413.4433 1-4 NB = 1787.5079 1-4 EEL = 24383.5540 VDWAALS = 30070.5666 EELEC = -312090.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 257674.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195546.1969 EKtot = 49818.8314 EPtot = -245365.0283 BOND = 1373.1667 ANGLE = 3715.3109 DIHED = 5382.6860 1-4 NB = 1816.6722 1-4 EEL = 24497.3567 VDWAALS = 29762.6483 EELEC = -311912.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 257675.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195546.5355 EKtot = 49916.0811 EPtot = -245462.6166 BOND = 1376.8240 ANGLE = 3693.7171 DIHED = 5369.0528 1-4 NB = 1782.8292 1-4 EEL = 24422.8921 VDWAALS = 29624.8319 EELEC = -311732.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 257676.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195545.4706 EKtot = 49995.7002 EPtot = -245541.1708 BOND = 1407.5460 ANGLE = 3678.2127 DIHED = 5395.8374 1-4 NB = 1763.5550 1-4 EEL = 24351.2459 VDWAALS = 30191.2407 EELEC = -312328.8085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 257677.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195546.3911 EKtot = 49931.8234 EPtot = -245478.2145 BOND = 1394.9384 ANGLE = 3630.7926 DIHED = 5407.5230 1-4 NB = 1772.7182 1-4 EEL = 24400.6960 VDWAALS = 30015.8555 EELEC = -312100.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 257678.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195545.0948 EKtot = 49776.9195 EPtot = -245322.0143 BOND = 1361.9841 ANGLE = 3706.1856 DIHED = 5395.6117 1-4 NB = 1766.8977 1-4 EEL = 24420.4560 VDWAALS = 29550.2896 EELEC = -311523.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 257679.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195545.8004 EKtot = 49957.5161 EPtot = -245503.3165 BOND = 1354.8880 ANGLE = 3689.0987 DIHED = 5369.6178 1-4 NB = 1770.8074 1-4 EEL = 24377.2835 VDWAALS = 29871.6581 EELEC = -311936.6701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 257680.000 TEMP(K) = 300.28 PRESS = 0.0 Etot = -195545.9560 EKtot = 49515.1605 EPtot = -245061.1165 BOND = 1389.9925 ANGLE = 3671.2997 DIHED = 5365.9512 1-4 NB = 1789.8880 1-4 EEL = 24476.4543 VDWAALS = 29987.4932 EELEC = -311742.1953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 257681.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195542.8336 EKtot = 49793.8009 EPtot = -245336.6345 BOND = 1440.7508 ANGLE = 3694.1909 DIHED = 5382.0590 1-4 NB = 1772.5991 1-4 EEL = 24391.9683 VDWAALS = 29718.1416 EELEC = -311736.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 257682.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195545.7863 EKtot = 49938.6553 EPtot = -245484.4416 BOND = 1433.9266 ANGLE = 3686.3896 DIHED = 5349.9151 1-4 NB = 1763.9085 1-4 EEL = 24387.3257 VDWAALS = 29854.4968 EELEC = -311960.4039 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4361E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 257683.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195544.6042 EKtot = 49932.1553 EPtot = -245476.7595 BOND = 1428.6819 ANGLE = 3672.9380 DIHED = 5374.8098 1-4 NB = 1780.8591 1-4 EEL = 24387.5618 VDWAALS = 29590.0588 EELEC = -311711.6689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 257684.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195545.7702 EKtot = 49826.9345 EPtot = -245372.7046 BOND = 1368.7545 ANGLE = 3719.0852 DIHED = 5352.5612 1-4 NB = 1774.7994 1-4 EEL = 24441.4521 VDWAALS = 29789.3421 EELEC = -311818.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 257685.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195546.1428 EKtot = 49694.0840 EPtot = -245240.2268 BOND = 1389.5859 ANGLE = 3690.8100 DIHED = 5398.5880 1-4 NB = 1798.3011 1-4 EEL = 24465.6465 VDWAALS = 29995.5685 EELEC = -311978.7268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 257686.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195546.7416 EKtot = 49660.3272 EPtot = -245207.0688 BOND = 1379.0362 ANGLE = 3727.1112 DIHED = 5383.5501 1-4 NB = 1784.7905 1-4 EEL = 24413.8369 VDWAALS = 29986.8526 EELEC = -311882.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 257687.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195546.8241 EKtot = 50090.8223 EPtot = -245637.6464 BOND = 1399.6719 ANGLE = 3673.3743 DIHED = 5403.0635 1-4 NB = 1758.4446 1-4 EEL = 24402.5994 VDWAALS = 29748.1464 EELEC = -312022.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 257688.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195546.1357 EKtot = 49820.6657 EPtot = -245366.8015 BOND = 1412.6201 ANGLE = 3695.8496 DIHED = 5405.9827 1-4 NB = 1789.5742 1-4 EEL = 24412.4069 VDWAALS = 29403.2076 EELEC = -311486.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9827E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 257689.000 TEMP(K) = 300.64 PRESS = 0.0 Etot = -195544.5601 EKtot = 49575.0619 EPtot = -245119.6220 BOND = 1334.2961 ANGLE = 3726.9020 DIHED = 5381.7169 1-4 NB = 1779.2546 1-4 EEL = 24414.7484 VDWAALS = 29676.3191 EELEC = -311432.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 257690.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195546.0569 EKtot = 50049.4111 EPtot = -245595.4680 BOND = 1413.4254 ANGLE = 3649.7007 DIHED = 5371.0045 1-4 NB = 1787.6341 1-4 EEL = 24408.5094 VDWAALS = 29296.7268 EELEC = -311522.4690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 257691.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195544.8490 EKtot = 49924.7221 EPtot = -245469.5711 BOND = 1398.3213 ANGLE = 3657.6833 DIHED = 5405.7053 1-4 NB = 1783.6627 1-4 EEL = 24463.3176 VDWAALS = 29932.3605 EELEC = -312110.6218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 257692.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195545.6731 EKtot = 49991.4068 EPtot = -245537.0799 BOND = 1328.3505 ANGLE = 3693.6416 DIHED = 5437.4460 1-4 NB = 1819.0183 1-4 EEL = 24436.9863 VDWAALS = 29456.3345 EELEC = -311708.8570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 257693.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195543.9130 EKtot = 49839.9532 EPtot = -245383.8661 BOND = 1369.3614 ANGLE = 3790.4158 DIHED = 5412.1219 1-4 NB = 1771.8820 1-4 EEL = 24412.5064 VDWAALS = 29712.5066 EELEC = -311852.6603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 257694.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195546.1289 EKtot = 50088.1862 EPtot = -245634.3151 BOND = 1410.7703 ANGLE = 3665.6999 DIHED = 5374.5246 1-4 NB = 1790.5083 1-4 EEL = 24396.1924 VDWAALS = 29945.7107 EELEC = -312217.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 257695.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -195544.2979 EKtot = 50080.4517 EPtot = -245624.7496 BOND = 1375.2763 ANGLE = 3743.0351 DIHED = 5399.6650 1-4 NB = 1802.7674 1-4 EEL = 24459.0989 VDWAALS = 29491.1367 EELEC = -311895.7291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 257696.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195544.1376 EKtot = 49759.9534 EPtot = -245304.0910 BOND = 1380.3679 ANGLE = 3658.8870 DIHED = 5423.2985 1-4 NB = 1786.6110 1-4 EEL = 24392.1504 VDWAALS = 30018.7832 EELEC = -311964.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 257697.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195543.3104 EKtot = 49864.0841 EPtot = -245407.3945 BOND = 1379.9937 ANGLE = 3689.9541 DIHED = 5375.8104 1-4 NB = 1791.7200 1-4 EEL = 24455.9021 VDWAALS = 29603.8771 EELEC = -311704.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 257698.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195544.9918 EKtot = 49922.4316 EPtot = -245467.4234 BOND = 1379.7161 ANGLE = 3679.3021 DIHED = 5388.0433 1-4 NB = 1778.7333 1-4 EEL = 24353.7958 VDWAALS = 29790.5513 EELEC = -311837.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6798E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 257699.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195543.9749 EKtot = 49799.8789 EPtot = -245343.8538 BOND = 1415.6042 ANGLE = 3672.7385 DIHED = 5396.2459 1-4 NB = 1790.5416 1-4 EEL = 24412.3218 VDWAALS = 29978.1528 EELEC = -312009.4586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 257700.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195545.8069 EKtot = 49848.8277 EPtot = -245394.6345 BOND = 1344.5964 ANGLE = 3666.3363 DIHED = 5380.2464 1-4 NB = 1800.2155 1-4 EEL = 24402.6247 VDWAALS = 29574.1835 EELEC = -311562.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 257701.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195545.2854 EKtot = 49784.9278 EPtot = -245330.2132 BOND = 1374.2580 ANGLE = 3680.1159 DIHED = 5369.0670 1-4 NB = 1779.7826 1-4 EEL = 24406.7903 VDWAALS = 29931.5489 EELEC = -311871.7759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 257702.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195543.9324 EKtot = 49848.5749 EPtot = -245392.5073 BOND = 1369.1639 ANGLE = 3643.1966 DIHED = 5389.8363 1-4 NB = 1783.3713 1-4 EEL = 24476.9668 VDWAALS = 29812.1443 EELEC = -311867.1865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 257703.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195546.3606 EKtot = 50114.2640 EPtot = -245660.6246 BOND = 1385.3813 ANGLE = 3685.5389 DIHED = 5391.3642 1-4 NB = 1822.4731 1-4 EEL = 24374.2613 VDWAALS = 29974.6608 EELEC = -312294.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 257704.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195545.5587 EKtot = 49909.0021 EPtot = -245454.5609 BOND = 1389.2272 ANGLE = 3661.6892 DIHED = 5393.6530 1-4 NB = 1787.2797 1-4 EEL = 24450.3819 VDWAALS = 29865.2180 EELEC = -312002.0099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 257705.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -195544.1676 EKtot = 49955.6386 EPtot = -245499.8061 BOND = 1394.6502 ANGLE = 3697.8491 DIHED = 5418.8667 1-4 NB = 1768.7436 1-4 EEL = 24360.2238 VDWAALS = 29353.8443 EELEC = -311493.9838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 257706.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195544.3680 EKtot = 49890.1923 EPtot = -245434.5603 BOND = 1420.9603 ANGLE = 3702.9899 DIHED = 5430.7266 1-4 NB = 1794.5350 1-4 EEL = 24359.9840 VDWAALS = 29426.2345 EELEC = -311569.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 257707.000 TEMP(K) = 305.06 PRESS = 0.0 Etot = -195545.6912 EKtot = 50302.9069 EPtot = -245848.5981 BOND = 1378.0754 ANGLE = 3699.9536 DIHED = 5399.8575 1-4 NB = 1789.6274 1-4 EEL = 24423.4019 VDWAALS = 30244.9662 EELEC = -312784.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 257708.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195545.8551 EKtot = 50097.4867 EPtot = -245643.3417 BOND = 1303.4971 ANGLE = 3729.4449 DIHED = 5400.6704 1-4 NB = 1827.0792 1-4 EEL = 24401.6753 VDWAALS = 29921.1416 EELEC = -312226.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 257709.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195544.3039 EKtot = 49728.2862 EPtot = -245272.5901 BOND = 1339.0591 ANGLE = 3717.2714 DIHED = 5377.0793 1-4 NB = 1778.5540 1-4 EEL = 24445.7384 VDWAALS = 29568.1881 EELEC = -311498.4805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 257710.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195545.3553 EKtot = 50005.4292 EPtot = -245550.7845 BOND = 1384.7076 ANGLE = 3647.1751 DIHED = 5356.6301 1-4 NB = 1787.4634 1-4 EEL = 24417.7197 VDWAALS = 29876.5795 EELEC = -312021.0598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 257711.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195545.2488 EKtot = 49915.5452 EPtot = -245460.7939 BOND = 1419.1917 ANGLE = 3618.2157 DIHED = 5370.7516 1-4 NB = 1806.1803 1-4 EEL = 24373.9527 VDWAALS = 30137.4725 EELEC = -312186.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 257712.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195545.7131 EKtot = 49914.0492 EPtot = -245459.7623 BOND = 1379.6421 ANGLE = 3678.9068 DIHED = 5419.1420 1-4 NB = 1767.9215 1-4 EEL = 24270.2271 VDWAALS = 29935.7631 EELEC = -311911.3650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 257713.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195544.2170 EKtot = 49923.0840 EPtot = -245467.3010 BOND = 1442.0499 ANGLE = 3642.2283 DIHED = 5408.7710 1-4 NB = 1764.7191 1-4 EEL = 24378.3193 VDWAALS = 29736.0818 EELEC = -311839.4704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 257714.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195543.6780 EKtot = 49789.0030 EPtot = -245332.6810 BOND = 1439.2947 ANGLE = 3699.9441 DIHED = 5374.3949 1-4 NB = 1807.5660 1-4 EEL = 24403.5557 VDWAALS = 29873.0189 EELEC = -311930.4554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 257715.000 TEMP(K) = 301.61 PRESS = 0.0 Etot = -195544.9719 EKtot = 49735.0429 EPtot = -245280.0149 BOND = 1388.9644 ANGLE = 3684.0042 DIHED = 5328.6075 1-4 NB = 1798.6608 1-4 EEL = 24466.5079 VDWAALS = 29956.8442 EELEC = -311903.6038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 257716.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195545.0095 EKtot = 49961.4018 EPtot = -245506.4113 BOND = 1401.2084 ANGLE = 3698.6129 DIHED = 5367.4721 1-4 NB = 1780.9901 1-4 EEL = 24328.1757 VDWAALS = 30370.1970 EELEC = -312453.0676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 257717.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195544.1770 EKtot = 49717.2926 EPtot = -245261.4696 BOND = 1364.3801 ANGLE = 3732.0545 DIHED = 5420.2709 1-4 NB = 1804.7380 1-4 EEL = 24445.1786 VDWAALS = 29699.2436 EELEC = -311727.3352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 257718.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195545.0146 EKtot = 49905.8837 EPtot = -245450.8983 BOND = 1411.9649 ANGLE = 3649.1571 DIHED = 5409.5086 1-4 NB = 1800.6743 1-4 EEL = 24387.4745 VDWAALS = 30260.2324 EELEC = -312369.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 257719.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195545.7568 EKtot = 49840.4406 EPtot = -245386.1974 BOND = 1373.8145 ANGLE = 3674.8747 DIHED = 5391.7860 1-4 NB = 1770.1575 1-4 EEL = 24473.3137 VDWAALS = 30090.4230 EELEC = -312160.5669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 257720.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195543.7865 EKtot = 49971.0100 EPtot = -245514.7965 BOND = 1403.1340 ANGLE = 3676.3484 DIHED = 5370.5090 1-4 NB = 1809.9524 1-4 EEL = 24350.6283 VDWAALS = 29889.3875 EELEC = -312014.7560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 257721.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195544.4940 EKtot = 49861.8052 EPtot = -245406.2991 BOND = 1368.4998 ANGLE = 3744.9116 DIHED = 5433.8031 1-4 NB = 1766.7349 1-4 EEL = 24360.8806 VDWAALS = 29843.3091 EELEC = -311924.4381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 257722.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195546.2957 EKtot = 50006.8662 EPtot = -245553.1620 BOND = 1372.3525 ANGLE = 3707.2479 DIHED = 5352.1643 1-4 NB = 1793.2445 1-4 EEL = 24450.2568 VDWAALS = 30135.8214 EELEC = -312364.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 257723.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195545.0410 EKtot = 49740.3536 EPtot = -245285.3946 BOND = 1358.4747 ANGLE = 3643.0673 DIHED = 5420.8529 1-4 NB = 1772.0092 1-4 EEL = 24416.0566 VDWAALS = 30000.0932 EELEC = -311895.9485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 257724.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195546.5346 EKtot = 50116.9775 EPtot = -245663.5121 BOND = 1360.3233 ANGLE = 3705.3783 DIHED = 5393.4436 1-4 NB = 1782.2724 1-4 EEL = 24390.8925 VDWAALS = 29793.7172 EELEC = -312089.5395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 257725.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195544.2890 EKtot = 49953.9876 EPtot = -245498.2766 BOND = 1356.1312 ANGLE = 3704.3526 DIHED = 5387.8399 1-4 NB = 1790.2653 1-4 EEL = 24400.2223 VDWAALS = 30162.6725 EELEC = -312299.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 257726.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195545.8574 EKtot = 49870.0482 EPtot = -245415.9056 BOND = 1357.8402 ANGLE = 3621.2734 DIHED = 5389.9653 1-4 NB = 1810.1792 1-4 EEL = 24495.9839 VDWAALS = 30042.8763 EELEC = -312134.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 257727.000 TEMP(K) = 301.77 PRESS = 0.0 Etot = -195545.5778 EKtot = 49760.4739 EPtot = -245306.0518 BOND = 1378.3854 ANGLE = 3679.8736 DIHED = 5374.4780 1-4 NB = 1794.4850 1-4 EEL = 24414.2218 VDWAALS = 29977.6019 EELEC = -311925.0974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 257728.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195544.7343 EKtot = 49855.8571 EPtot = -245400.5914 BOND = 1338.3634 ANGLE = 3672.8619 DIHED = 5367.5612 1-4 NB = 1788.8712 1-4 EEL = 24405.9814 VDWAALS = 29474.6953 EELEC = -311448.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 257729.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195544.2772 EKtot = 49904.4437 EPtot = -245448.7208 BOND = 1325.9233 ANGLE = 3736.3919 DIHED = 5391.1663 1-4 NB = 1831.5309 1-4 EEL = 24416.1060 VDWAALS = 29789.1076 EELEC = -311938.9468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 257730.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195544.3397 EKtot = 49905.9486 EPtot = -245450.2883 BOND = 1356.0133 ANGLE = 3705.5010 DIHED = 5375.0905 1-4 NB = 1779.8105 1-4 EEL = 24467.3401 VDWAALS = 29787.2960 EELEC = -311921.3398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 257731.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195543.4152 EKtot = 50181.7308 EPtot = -245725.1461 BOND = 1468.8824 ANGLE = 3660.3724 DIHED = 5376.4140 1-4 NB = 1783.7965 1-4 EEL = 24384.3960 VDWAALS = 30073.4673 EELEC = -312472.4746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 257732.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195545.9125 EKtot = 49792.9055 EPtot = -245338.8180 BOND = 1388.2458 ANGLE = 3727.2021 DIHED = 5446.7087 1-4 NB = 1786.1024 1-4 EEL = 24410.4785 VDWAALS = 29799.0429 EELEC = -311896.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 257733.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195545.6619 EKtot = 49836.5483 EPtot = -245382.2102 BOND = 1351.5323 ANGLE = 3678.8598 DIHED = 5388.2673 1-4 NB = 1848.3851 1-4 EEL = 24442.3433 VDWAALS = 29809.9871 EELEC = -311901.5850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 257734.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195544.1233 EKtot = 49776.3762 EPtot = -245320.4996 BOND = 1417.8548 ANGLE = 3680.1356 DIHED = 5359.9704 1-4 NB = 1816.2327 1-4 EEL = 24350.9756 VDWAALS = 29732.3455 EELEC = -311678.0142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 257735.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195544.7757 EKtot = 49901.4876 EPtot = -245446.2633 BOND = 1438.4394 ANGLE = 3661.7739 DIHED = 5415.1941 1-4 NB = 1756.7500 1-4 EEL = 24332.8617 VDWAALS = 29763.0640 EELEC = -311814.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 257736.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195544.0935 EKtot = 49938.9436 EPtot = -245483.0371 BOND = 1403.5149 ANGLE = 3736.5471 DIHED = 5392.6962 1-4 NB = 1789.8931 1-4 EEL = 24395.2057 VDWAALS = 29922.6934 EELEC = -312123.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9843E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 257737.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195545.8095 EKtot = 50037.4767 EPtot = -245583.2862 BOND = 1458.5433 ANGLE = 3643.1065 DIHED = 5448.0152 1-4 NB = 1776.0824 1-4 EEL = 24341.7286 VDWAALS = 30070.4393 EELEC = -312321.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 257738.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -195545.7093 EKtot = 50054.1983 EPtot = -245599.9077 BOND = 1434.7754 ANGLE = 3673.9826 DIHED = 5428.9356 1-4 NB = 1807.1347 1-4 EEL = 24404.5476 VDWAALS = 29978.6821 EELEC = -312327.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 257739.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195545.5094 EKtot = 49724.4828 EPtot = -245269.9922 BOND = 1372.1306 ANGLE = 3651.4859 DIHED = 5450.3546 1-4 NB = 1785.1381 1-4 EEL = 24450.1552 VDWAALS = 29932.0956 EELEC = -311911.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 257740.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195545.9215 EKtot = 49813.1309 EPtot = -245359.0524 BOND = 1387.0757 ANGLE = 3731.6672 DIHED = 5416.2124 1-4 NB = 1787.7419 1-4 EEL = 24394.6185 VDWAALS = 29825.2135 EELEC = -311901.5816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 257741.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195543.8189 EKtot = 49998.9551 EPtot = -245542.7740 BOND = 1379.3386 ANGLE = 3706.2131 DIHED = 5375.1012 1-4 NB = 1752.9349 1-4 EEL = 24388.0979 VDWAALS = 29743.9716 EELEC = -311888.4315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 257742.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195544.5428 EKtot = 49881.2982 EPtot = -245425.8410 BOND = 1368.1689 ANGLE = 3666.7419 DIHED = 5401.5656 1-4 NB = 1802.2976 1-4 EEL = 24408.0917 VDWAALS = 29870.1769 EELEC = -311942.8836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 257743.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195546.1437 EKtot = 49921.6687 EPtot = -245467.8124 BOND = 1367.3423 ANGLE = 3664.2230 DIHED = 5363.1374 1-4 NB = 1797.3197 1-4 EEL = 24363.7589 VDWAALS = 30006.2785 EELEC = -312029.8722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 257744.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195546.2784 EKtot = 50035.9374 EPtot = -245582.2158 BOND = 1404.7051 ANGLE = 3661.3821 DIHED = 5387.6981 1-4 NB = 1808.0589 1-4 EEL = 24438.4868 VDWAALS = 29730.1279 EELEC = -312012.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 257745.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195545.2111 EKtot = 49860.7224 EPtot = -245405.9334 BOND = 1386.9779 ANGLE = 3641.7242 DIHED = 5377.5089 1-4 NB = 1785.8210 1-4 EEL = 24409.9642 VDWAALS = 29692.0241 EELEC = -311699.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 257746.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195545.2571 EKtot = 49873.7049 EPtot = -245418.9619 BOND = 1341.8296 ANGLE = 3686.2077 DIHED = 5401.7169 1-4 NB = 1802.4661 1-4 EEL = 24391.2498 VDWAALS = 29685.0295 EELEC = -311727.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 257747.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195544.3574 EKtot = 49829.4579 EPtot = -245373.8153 BOND = 1383.7736 ANGLE = 3677.2913 DIHED = 5425.1024 1-4 NB = 1793.7113 1-4 EEL = 24361.1398 VDWAALS = 29827.5624 EELEC = -311842.3960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 257748.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195543.8097 EKtot = 49962.8333 EPtot = -245506.6430 BOND = 1393.7514 ANGLE = 3683.8996 DIHED = 5351.5133 1-4 NB = 1811.5279 1-4 EEL = 24364.1844 VDWAALS = 29253.4073 EELEC = -311364.9269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 257749.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195544.7623 EKtot = 49686.9003 EPtot = -245231.6627 BOND = 1362.5504 ANGLE = 3715.3651 DIHED = 5349.0486 1-4 NB = 1795.2768 1-4 EEL = 24377.9422 VDWAALS = 29974.1693 EELEC = -311806.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 257750.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195544.1168 EKtot = 49794.0548 EPtot = -245338.1716 BOND = 1370.2986 ANGLE = 3685.0394 DIHED = 5401.1597 1-4 NB = 1770.1736 1-4 EEL = 24383.5034 VDWAALS = 30028.4241 EELEC = -311976.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 257751.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195545.1488 EKtot = 50079.5967 EPtot = -245624.7455 BOND = 1359.7647 ANGLE = 3726.8602 DIHED = 5401.8816 1-4 NB = 1779.9999 1-4 EEL = 24339.3455 VDWAALS = 29946.6286 EELEC = -312179.2261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 257752.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -195544.1261 EKtot = 49906.7255 EPtot = -245450.8516 BOND = 1366.8725 ANGLE = 3638.7863 DIHED = 5435.2450 1-4 NB = 1788.5642 1-4 EEL = 24498.9481 VDWAALS = 29818.0647 EELEC = -311997.3325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 257753.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195544.5164 EKtot = 49873.2205 EPtot = -245417.7369 BOND = 1422.2989 ANGLE = 3741.2428 DIHED = 5416.5889 1-4 NB = 1771.7985 1-4 EEL = 24414.5427 VDWAALS = 29867.4047 EELEC = -312051.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 257754.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195545.3626 EKtot = 49869.2535 EPtot = -245414.6161 BOND = 1376.5082 ANGLE = 3689.2112 DIHED = 5391.3088 1-4 NB = 1796.7322 1-4 EEL = 24378.3201 VDWAALS = 30072.3925 EELEC = -312119.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 257755.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195545.0949 EKtot = 50037.0750 EPtot = -245582.1699 BOND = 1420.0152 ANGLE = 3704.4395 DIHED = 5397.4604 1-4 NB = 1789.1882 1-4 EEL = 24414.5612 VDWAALS = 30189.0875 EELEC = -312496.9219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 257756.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195543.6425 EKtot = 49910.1201 EPtot = -245453.7626 BOND = 1415.1668 ANGLE = 3686.2110 DIHED = 5380.6701 1-4 NB = 1817.0851 1-4 EEL = 24417.6469 VDWAALS = 29721.4553 EELEC = -311891.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 257757.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195544.0034 EKtot = 49804.9998 EPtot = -245349.0032 BOND = 1434.4550 ANGLE = 3708.0293 DIHED = 5413.7409 1-4 NB = 1806.3117 1-4 EEL = 24386.1961 VDWAALS = 29865.9170 EELEC = -311963.6531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 257758.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195545.6379 EKtot = 50017.3756 EPtot = -245563.0135 BOND = 1412.2792 ANGLE = 3681.7391 DIHED = 5428.2528 1-4 NB = 1790.0039 1-4 EEL = 24366.7292 VDWAALS = 29644.7202 EELEC = -311886.7379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 257759.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195544.8923 EKtot = 49828.4571 EPtot = -245373.3494 BOND = 1362.1110 ANGLE = 3655.2827 DIHED = 5411.1210 1-4 NB = 1807.7382 1-4 EEL = 24400.4585 VDWAALS = 30139.0160 EELEC = -312149.0767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 257760.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195544.9312 EKtot = 49946.8746 EPtot = -245491.8057 BOND = 1355.8905 ANGLE = 3744.4688 DIHED = 5394.7192 1-4 NB = 1799.2071 1-4 EEL = 24382.0435 VDWAALS = 29665.9132 EELEC = -311834.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 257761.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195545.3810 EKtot = 49967.9356 EPtot = -245513.3166 BOND = 1360.2093 ANGLE = 3747.8962 DIHED = 5397.6886 1-4 NB = 1772.7008 1-4 EEL = 24328.6884 VDWAALS = 30072.1706 EELEC = -312192.6705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 257762.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195545.4965 EKtot = 50038.5383 EPtot = -245584.0347 BOND = 1389.0139 ANGLE = 3652.0207 DIHED = 5377.6142 1-4 NB = 1785.1837 1-4 EEL = 24388.1136 VDWAALS = 29903.0841 EELEC = -312079.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 257763.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195544.1138 EKtot = 49720.0895 EPtot = -245264.2033 BOND = 1412.2662 ANGLE = 3633.7907 DIHED = 5426.9420 1-4 NB = 1776.0811 1-4 EEL = 24457.5481 VDWAALS = 30057.3896 EELEC = -312028.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 257764.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195543.7557 EKtot = 49813.6924 EPtot = -245357.4480 BOND = 1372.8192 ANGLE = 3714.6400 DIHED = 5419.1860 1-4 NB = 1798.6131 1-4 EEL = 24384.3451 VDWAALS = 29674.8600 EELEC = -311721.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 257765.000 TEMP(K) = 302.02 PRESS = 0.0 Etot = -195544.5345 EKtot = 49802.6671 EPtot = -245347.2016 BOND = 1330.8326 ANGLE = 3651.4412 DIHED = 5398.7681 1-4 NB = 1800.7850 1-4 EEL = 24419.8669 VDWAALS = 29850.0669 EELEC = -311798.9623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 257766.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195544.0535 EKtot = 49806.4201 EPtot = -245350.4736 BOND = 1360.9648 ANGLE = 3709.3974 DIHED = 5392.6806 1-4 NB = 1800.7728 1-4 EEL = 24436.6902 VDWAALS = 29974.1492 EELEC = -312025.1287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 257767.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195544.0449 EKtot = 50035.2492 EPtot = -245579.2941 BOND = 1412.1758 ANGLE = 3722.4222 DIHED = 5348.1094 1-4 NB = 1775.2558 1-4 EEL = 24375.9615 VDWAALS = 29880.5695 EELEC = -312093.7884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 257768.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195544.9778 EKtot = 50079.6888 EPtot = -245624.6665 BOND = 1414.1476 ANGLE = 3663.5993 DIHED = 5398.8008 1-4 NB = 1791.6651 1-4 EEL = 24400.8556 VDWAALS = 29886.1066 EELEC = -312179.8416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 257769.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195545.3811 EKtot = 49833.6354 EPtot = -245379.0166 BOND = 1421.7496 ANGLE = 3665.8727 DIHED = 5413.4630 1-4 NB = 1808.1875 1-4 EEL = 24449.4168 VDWAALS = 30282.2438 EELEC = -312419.9500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 257770.000 TEMP(K) = 301.00 PRESS = 0.0 Etot = -195545.1760 EKtot = 49633.3243 EPtot = -245178.5003 BOND = 1412.6530 ANGLE = 3672.9643 DIHED = 5405.2193 1-4 NB = 1789.4550 1-4 EEL = 24363.5529 VDWAALS = 29615.2311 EELEC = -311437.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 257771.000 TEMP(K) = 301.43 PRESS = 0.0 Etot = -195545.1169 EKtot = 49704.1559 EPtot = -245249.2728 BOND = 1352.6836 ANGLE = 3766.7542 DIHED = 5424.0984 1-4 NB = 1788.9009 1-4 EEL = 24445.1006 VDWAALS = 29919.8907 EELEC = -311946.7014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 257772.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195545.1106 EKtot = 49896.1827 EPtot = -245441.2932 BOND = 1387.3225 ANGLE = 3680.9106 DIHED = 5430.3007 1-4 NB = 1806.8198 1-4 EEL = 24484.9815 VDWAALS = 29800.9283 EELEC = -312032.5566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 257773.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195544.8705 EKtot = 49669.5509 EPtot = -245214.4214 BOND = 1353.0636 ANGLE = 3720.2301 DIHED = 5407.6617 1-4 NB = 1800.3573 1-4 EEL = 24397.8416 VDWAALS = 30130.0316 EELEC = -312023.6073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 257774.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195543.2072 EKtot = 50056.5813 EPtot = -245599.7884 BOND = 1448.1014 ANGLE = 3714.7716 DIHED = 5385.8156 1-4 NB = 1783.1320 1-4 EEL = 24366.8511 VDWAALS = 30104.7009 EELEC = -312403.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 257775.000 TEMP(K) = 301.68 PRESS = 0.0 Etot = -195544.3849 EKtot = 49746.2694 EPtot = -245290.6543 BOND = 1345.6393 ANGLE = 3734.7935 DIHED = 5401.7961 1-4 NB = 1821.8386 1-4 EEL = 24430.0428 VDWAALS = 29850.8222 EELEC = -311875.5867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 257776.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195545.9187 EKtot = 50107.7834 EPtot = -245653.7021 BOND = 1357.9881 ANGLE = 3706.1514 DIHED = 5418.8263 1-4 NB = 1812.9471 1-4 EEL = 24441.3078 VDWAALS = 30126.2429 EELEC = -312517.1657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3130E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 257777.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195544.9917 EKtot = 49891.0427 EPtot = -245436.0343 BOND = 1391.7085 ANGLE = 3676.7019 DIHED = 5379.2854 1-4 NB = 1803.0254 1-4 EEL = 24381.8589 VDWAALS = 30126.1458 EELEC = -312194.7603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 257778.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195544.0449 EKtot = 49929.7354 EPtot = -245473.7802 BOND = 1427.6005 ANGLE = 3757.8358 DIHED = 5298.6282 1-4 NB = 1785.4953 1-4 EEL = 24398.4161 VDWAALS = 30132.0729 EELEC = -312273.8290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 257779.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195545.7101 EKtot = 49875.3547 EPtot = -245421.0648 BOND = 1375.8105 ANGLE = 3665.5490 DIHED = 5411.0184 1-4 NB = 1806.7848 1-4 EEL = 24447.5014 VDWAALS = 29860.7953 EELEC = -311988.5241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 257780.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195545.1780 EKtot = 49821.7722 EPtot = -245366.9503 BOND = 1412.0840 ANGLE = 3703.5585 DIHED = 5411.5611 1-4 NB = 1804.8528 1-4 EEL = 24440.7520 VDWAALS = 30268.3523 EELEC = -312408.1109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 257781.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195543.5650 EKtot = 49912.0813 EPtot = -245455.6464 BOND = 1433.1036 ANGLE = 3776.5676 DIHED = 5391.5750 1-4 NB = 1779.2729 1-4 EEL = 24377.6362 VDWAALS = 30251.2814 EELEC = -312465.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 257782.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195544.1691 EKtot = 49813.2208 EPtot = -245357.3899 BOND = 1446.4256 ANGLE = 3653.1297 DIHED = 5386.2001 1-4 NB = 1801.3303 1-4 EEL = 24359.7262 VDWAALS = 29900.3489 EELEC = -311904.5507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 257783.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195544.9588 EKtot = 50076.7910 EPtot = -245621.7499 BOND = 1371.8924 ANGLE = 3737.5044 DIHED = 5392.5872 1-4 NB = 1796.1344 1-4 EEL = 24437.1973 VDWAALS = 29735.9055 EELEC = -312092.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 257784.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -195545.3122 EKtot = 50046.4909 EPtot = -245591.8032 BOND = 1393.2170 ANGLE = 3759.3457 DIHED = 5397.9482 1-4 NB = 1755.2180 1-4 EEL = 24355.4619 VDWAALS = 30363.1341 EELEC = -312616.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 257785.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -195545.4949 EKtot = 50113.1642 EPtot = -245658.6591 BOND = 1422.7660 ANGLE = 3727.3612 DIHED = 5365.5277 1-4 NB = 1814.9420 1-4 EEL = 24411.9268 VDWAALS = 30000.0920 EELEC = -312401.2748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 257786.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195544.2703 EKtot = 49731.9899 EPtot = -245276.2602 BOND = 1442.5510 ANGLE = 3759.9757 DIHED = 5412.3923 1-4 NB = 1797.0934 1-4 EEL = 24392.5654 VDWAALS = 29678.9573 EELEC = -311759.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 257787.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195545.1675 EKtot = 49795.6857 EPtot = -245340.8532 BOND = 1417.9407 ANGLE = 3720.0915 DIHED = 5341.7061 1-4 NB = 1795.5469 1-4 EEL = 24405.5467 VDWAALS = 30052.8046 EELEC = -312074.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 257788.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195545.2216 EKtot = 49934.3240 EPtot = -245479.5455 BOND = 1417.6470 ANGLE = 3725.9777 DIHED = 5390.0402 1-4 NB = 1782.9265 1-4 EEL = 24388.5119 VDWAALS = 29460.9546 EELEC = -311645.6033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 257789.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195546.2927 EKtot = 49826.3384 EPtot = -245372.6311 BOND = 1385.8425 ANGLE = 3690.1140 DIHED = 5356.0367 1-4 NB = 1801.2901 1-4 EEL = 24449.9406 VDWAALS = 30034.9564 EELEC = -312090.8114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 257790.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195543.9344 EKtot = 49752.5895 EPtot = -245296.5238 BOND = 1379.1255 ANGLE = 3813.0635 DIHED = 5360.6229 1-4 NB = 1799.2269 1-4 EEL = 24467.5515 VDWAALS = 30185.5132 EELEC = -312301.6273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 257791.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195544.4545 EKtot = 49712.4281 EPtot = -245256.8827 BOND = 1392.8272 ANGLE = 3716.8431 DIHED = 5359.7027 1-4 NB = 1826.3237 1-4 EEL = 24440.4754 VDWAALS = 29513.7815 EELEC = -311506.8363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 257792.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195546.8073 EKtot = 49877.0029 EPtot = -245423.8102 BOND = 1364.7147 ANGLE = 3693.2900 DIHED = 5399.5419 1-4 NB = 1793.4143 1-4 EEL = 24392.6875 VDWAALS = 30015.2997 EELEC = -312082.7582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 257793.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195544.2515 EKtot = 50036.6389 EPtot = -245580.8903 BOND = 1419.1296 ANGLE = 3665.5705 DIHED = 5410.3560 1-4 NB = 1781.5022 1-4 EEL = 24395.3324 VDWAALS = 30053.9343 EELEC = -312306.7154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 257794.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195544.5373 EKtot = 49876.9829 EPtot = -245421.5202 BOND = 1394.7806 ANGLE = 3716.8123 DIHED = 5401.5640 1-4 NB = 1826.4585 1-4 EEL = 24438.2627 VDWAALS = 30369.5958 EELEC = -312568.9941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 257795.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195545.5798 EKtot = 49738.4111 EPtot = -245283.9909 BOND = 1375.2492 ANGLE = 3793.6682 DIHED = 5386.0985 1-4 NB = 1776.8219 1-4 EEL = 24378.8854 VDWAALS = 29741.0883 EELEC = -311735.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 257796.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195544.7773 EKtot = 49945.3898 EPtot = -245490.1671 BOND = 1416.1159 ANGLE = 3706.5131 DIHED = 5418.6259 1-4 NB = 1779.8206 1-4 EEL = 24337.4794 VDWAALS = 29826.6318 EELEC = -311975.3538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 257797.000 TEMP(K) = 304.58 PRESS = 0.0 Etot = -195544.9756 EKtot = 50224.1286 EPtot = -245769.1043 BOND = 1390.5477 ANGLE = 3730.0855 DIHED = 5388.2035 1-4 NB = 1784.2744 1-4 EEL = 24475.7970 VDWAALS = 29574.3520 EELEC = -312112.3643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 257798.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -195545.2903 EKtot = 49837.3357 EPtot = -245382.6260 BOND = 1417.4106 ANGLE = 3660.5266 DIHED = 5433.9947 1-4 NB = 1790.6187 1-4 EEL = 24403.3731 VDWAALS = 29816.0794 EELEC = -311904.6292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 257799.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195545.1310 EKtot = 49945.6078 EPtot = -245490.7388 BOND = 1432.2754 ANGLE = 3684.6683 DIHED = 5410.9181 1-4 NB = 1766.3746 1-4 EEL = 24383.7140 VDWAALS = 29668.9598 EELEC = -311837.6490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 257800.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195544.4910 EKtot = 49909.5090 EPtot = -245454.0001 BOND = 1409.8838 ANGLE = 3705.3582 DIHED = 5391.5275 1-4 NB = 1804.5554 1-4 EEL = 24351.9746 VDWAALS = 29890.4797 EELEC = -312007.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9227E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 257801.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195544.6541 EKtot = 49730.4777 EPtot = -245275.1318 BOND = 1406.8478 ANGLE = 3687.7639 DIHED = 5414.3843 1-4 NB = 1800.6803 1-4 EEL = 24396.5330 VDWAALS = 29752.2758 EELEC = -311733.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 257802.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -195546.8789 EKtot = 50041.2076 EPtot = -245588.0865 BOND = 1408.4683 ANGLE = 3650.6787 DIHED = 5377.0640 1-4 NB = 1801.0673 1-4 EEL = 24409.3037 VDWAALS = 30222.7810 EELEC = -312457.4494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 257803.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195545.0958 EKtot = 49950.6127 EPtot = -245495.7084 BOND = 1395.4138 ANGLE = 3704.7678 DIHED = 5394.6526 1-4 NB = 1772.9583 1-4 EEL = 24323.2816 VDWAALS = 30193.8044 EELEC = -312280.5869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 257804.000 TEMP(K) = 301.53 PRESS = 0.0 Etot = -195544.3425 EKtot = 49721.4503 EPtot = -245265.7929 BOND = 1393.6585 ANGLE = 3762.0072 DIHED = 5401.1079 1-4 NB = 1762.8147 1-4 EEL = 24429.5392 VDWAALS = 29716.5273 EELEC = -311731.4477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 257805.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195545.3735 EKtot = 49720.1528 EPtot = -245265.5264 BOND = 1342.2984 ANGLE = 3708.0756 DIHED = 5400.4515 1-4 NB = 1792.8073 1-4 EEL = 24408.0929 VDWAALS = 29464.0870 EELEC = -311381.3390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 257806.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195546.4261 EKtot = 49926.7874 EPtot = -245473.2136 BOND = 1345.5592 ANGLE = 3799.2303 DIHED = 5406.3637 1-4 NB = 1767.3939 1-4 EEL = 24386.6752 VDWAALS = 29920.4186 EELEC = -312098.8546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 257807.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195545.6534 EKtot = 49841.4974 EPtot = -245387.1508 BOND = 1450.5458 ANGLE = 3679.3963 DIHED = 5437.2864 1-4 NB = 1801.4635 1-4 EEL = 24444.6139 VDWAALS = 30120.9153 EELEC = -312321.3720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 257808.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195545.3529 EKtot = 49962.4690 EPtot = -245507.8219 BOND = 1414.1128 ANGLE = 3781.0136 DIHED = 5437.1035 1-4 NB = 1796.0447 1-4 EEL = 24404.0896 VDWAALS = 29764.4664 EELEC = -312104.6524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 257809.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195545.7815 EKtot = 49974.8402 EPtot = -245520.6217 BOND = 1420.7201 ANGLE = 3705.1696 DIHED = 5337.9117 1-4 NB = 1805.4022 1-4 EEL = 24441.3705 VDWAALS = 29792.7434 EELEC = -312023.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 257810.000 TEMP(K) = 304.52 PRESS = 0.0 Etot = -195546.4943 EKtot = 50213.3785 EPtot = -245759.8728 BOND = 1362.4163 ANGLE = 3694.8442 DIHED = 5410.9690 1-4 NB = 1798.3930 1-4 EEL = 24447.2283 VDWAALS = 30318.6359 EELEC = -312792.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 257811.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -195546.1726 EKtot = 50163.8341 EPtot = -245710.0066 BOND = 1402.6830 ANGLE = 3687.6748 DIHED = 5400.6227 1-4 NB = 1812.0700 1-4 EEL = 24414.4784 VDWAALS = 30181.7530 EELEC = -312609.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 257812.000 TEMP(K) = 304.96 PRESS = 0.0 Etot = -195543.3221 EKtot = 50286.1598 EPtot = -245829.4819 BOND = 1460.8233 ANGLE = 3652.3738 DIHED = 5400.4691 1-4 NB = 1787.9107 1-4 EEL = 24461.2255 VDWAALS = 30315.2373 EELEC = -312907.5216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 257813.000 TEMP(K) = 301.85 PRESS = 0.0 Etot = -195544.5877 EKtot = 49774.2956 EPtot = -245318.8833 BOND = 1400.8879 ANGLE = 3830.0615 DIHED = 5382.7126 1-4 NB = 1802.4768 1-4 EEL = 24434.6042 VDWAALS = 29744.0381 EELEC = -311913.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 257814.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -195546.0749 EKtot = 50024.6712 EPtot = -245570.7461 BOND = 1366.0236 ANGLE = 3853.0544 DIHED = 5425.6921 1-4 NB = 1789.8793 1-4 EEL = 24442.8964 VDWAALS = 30056.4381 EELEC = -312504.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 257815.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -195545.7499 EKtot = 50160.4176 EPtot = -245706.1676 BOND = 1439.8881 ANGLE = 3807.0876 DIHED = 5372.4952 1-4 NB = 1749.6137 1-4 EEL = 24355.3733 VDWAALS = 29905.5904 EELEC = -312336.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 257816.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195545.5151 EKtot = 49858.9775 EPtot = -245404.4927 BOND = 1447.5439 ANGLE = 3735.2598 DIHED = 5363.2304 1-4 NB = 1811.5293 1-4 EEL = 24434.6769 VDWAALS = 30477.5352 EELEC = -312674.2681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 257817.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195544.0567 EKtot = 49989.3986 EPtot = -245533.4553 BOND = 1444.3782 ANGLE = 3787.4840 DIHED = 5417.0361 1-4 NB = 1796.9194 1-4 EEL = 24414.5291 VDWAALS = 29990.2508 EELEC = -312384.0528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 257818.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195544.4638 EKtot = 49934.3325 EPtot = -245478.7964 BOND = 1440.7272 ANGLE = 3779.8160 DIHED = 5413.3095 1-4 NB = 1805.4206 1-4 EEL = 24446.8910 VDWAALS = 30077.7670 EELEC = -312442.7275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 257819.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195546.1883 EKtot = 49962.4424 EPtot = -245508.6307 BOND = 1414.5512 ANGLE = 3761.5274 DIHED = 5364.3653 1-4 NB = 1760.5179 1-4 EEL = 24365.0662 VDWAALS = 29327.9943 EELEC = -311502.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 257820.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195544.7707 EKtot = 50047.3661 EPtot = -245592.1367 BOND = 1431.9969 ANGLE = 3732.2211 DIHED = 5385.5374 1-4 NB = 1766.5227 1-4 EEL = 24400.8186 VDWAALS = 29986.3161 EELEC = -312295.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 257821.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195543.6891 EKtot = 50000.0173 EPtot = -245543.7064 BOND = 1397.1827 ANGLE = 3750.7829 DIHED = 5400.9935 1-4 NB = 1803.1693 1-4 EEL = 24434.5243 VDWAALS = 30294.6238 EELEC = -312624.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 257822.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195544.5398 EKtot = 49968.2862 EPtot = -245512.8260 BOND = 1429.0365 ANGLE = 3776.1284 DIHED = 5393.4378 1-4 NB = 1825.4995 1-4 EEL = 24424.9704 VDWAALS = 29575.0442 EELEC = -311936.9429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 257823.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195543.8598 EKtot = 49900.7848 EPtot = -245444.6446 BOND = 1413.8518 ANGLE = 3732.7757 DIHED = 5373.2436 1-4 NB = 1770.0181 1-4 EEL = 24409.4721 VDWAALS = 29967.4765 EELEC = -312111.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 257824.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -195546.7303 EKtot = 50084.6638 EPtot = -245631.3941 BOND = 1443.7851 ANGLE = 3753.0010 DIHED = 5406.0141 1-4 NB = 1792.9116 1-4 EEL = 24448.4713 VDWAALS = 29849.9323 EELEC = -312325.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 257825.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195545.4401 EKtot = 49736.2513 EPtot = -245281.6914 BOND = 1347.5944 ANGLE = 3757.7139 DIHED = 5361.8252 1-4 NB = 1789.6079 1-4 EEL = 24396.3415 VDWAALS = 29757.9543 EELEC = -311692.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 257826.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195544.3047 EKtot = 49820.4705 EPtot = -245364.7753 BOND = 1386.3631 ANGLE = 3771.4318 DIHED = 5380.0739 1-4 NB = 1777.6545 1-4 EEL = 24386.1660 VDWAALS = 30163.0845 EELEC = -312229.5491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 257827.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195545.6956 EKtot = 49964.9647 EPtot = -245510.6603 BOND = 1374.5254 ANGLE = 3720.0983 DIHED = 5391.0742 1-4 NB = 1823.7131 1-4 EEL = 24498.6360 VDWAALS = 30012.2123 EELEC = -312330.9196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 257828.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195545.2244 EKtot = 49957.3238 EPtot = -245502.5483 BOND = 1373.2869 ANGLE = 3757.4496 DIHED = 5375.6019 1-4 NB = 1793.4563 1-4 EEL = 24499.1969 VDWAALS = 29838.0774 EELEC = -312139.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 257829.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195544.5225 EKtot = 49825.9190 EPtot = -245370.4415 BOND = 1373.8370 ANGLE = 3781.9884 DIHED = 5414.6818 1-4 NB = 1781.8778 1-4 EEL = 24445.6335 VDWAALS = 29588.4189 EELEC = -311756.8789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 257830.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195546.0331 EKtot = 50057.0801 EPtot = -245603.1132 BOND = 1440.5281 ANGLE = 3661.1647 DIHED = 5352.1158 1-4 NB = 1774.5163 1-4 EEL = 24474.7544 VDWAALS = 30317.2613 EELEC = -312623.4538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 257831.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195545.5762 EKtot = 49947.0004 EPtot = -245492.5766 BOND = 1392.7958 ANGLE = 3670.5307 DIHED = 5380.4131 1-4 NB = 1793.2657 1-4 EEL = 24479.9643 VDWAALS = 29723.9022 EELEC = -311933.4482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 257832.000 TEMP(K) = 301.95 PRESS = 0.0 Etot = -195544.8446 EKtot = 49790.8621 EPtot = -245335.7068 BOND = 1412.6837 ANGLE = 3689.8502 DIHED = 5402.1595 1-4 NB = 1790.2698 1-4 EEL = 24450.5773 VDWAALS = 29756.5457 EELEC = -311837.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 257833.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195544.5664 EKtot = 49723.8792 EPtot = -245268.4457 BOND = 1363.3423 ANGLE = 3718.0388 DIHED = 5366.6829 1-4 NB = 1817.7195 1-4 EEL = 24433.0334 VDWAALS = 29698.0086 EELEC = -311665.2712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 257834.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195545.0000 EKtot = 49912.5083 EPtot = -245457.5083 BOND = 1387.3390 ANGLE = 3655.3328 DIHED = 5417.6456 1-4 NB = 1782.3204 1-4 EEL = 24484.2039 VDWAALS = 29744.0333 EELEC = -311928.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 257835.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195544.5640 EKtot = 49664.3683 EPtot = -245208.9324 BOND = 1386.8490 ANGLE = 3651.8927 DIHED = 5377.1488 1-4 NB = 1814.9441 1-4 EEL = 24433.5038 VDWAALS = 30167.0832 EELEC = -312040.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 257836.000 TEMP(K) = 301.63 PRESS = 0.0 Etot = -195544.2518 EKtot = 49737.6201 EPtot = -245281.8719 BOND = 1364.4650 ANGLE = 3762.7192 DIHED = 5360.7460 1-4 NB = 1822.2687 1-4 EEL = 24461.0105 VDWAALS = 29772.5243 EELEC = -311825.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 257837.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195545.0856 EKtot = 49920.8992 EPtot = -245465.9848 BOND = 1327.6869 ANGLE = 3813.6388 DIHED = 5419.6089 1-4 NB = 1784.0789 1-4 EEL = 24363.5087 VDWAALS = 30015.9864 EELEC = -312190.4932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 257838.000 TEMP(K) = 304.27 PRESS = 0.0 Etot = -195545.8101 EKtot = 50173.2372 EPtot = -245719.0473 BOND = 1378.2159 ANGLE = 3627.6254 DIHED = 5436.8832 1-4 NB = 1801.7350 1-4 EEL = 24452.3622 VDWAALS = 29841.3783 EELEC = -312257.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 257839.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195545.7678 EKtot = 49832.4893 EPtot = -245378.2572 BOND = 1422.6754 ANGLE = 3720.3715 DIHED = 5385.2511 1-4 NB = 1765.9677 1-4 EEL = 24426.7360 VDWAALS = 29604.5847 EELEC = -311703.8435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 257840.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195544.3569 EKtot = 49794.0843 EPtot = -245338.4412 BOND = 1409.2264 ANGLE = 3696.8283 DIHED = 5374.2873 1-4 NB = 1791.4854 1-4 EEL = 24414.2516 VDWAALS = 29768.2806 EELEC = -311792.8007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9842E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 257841.000 TEMP(K) = 301.84 PRESS = 0.0 Etot = -195546.1567 EKtot = 49771.9961 EPtot = -245318.1528 BOND = 1372.3658 ANGLE = 3746.8785 DIHED = 5364.1260 1-4 NB = 1831.8320 1-4 EEL = 24439.4131 VDWAALS = 29948.4106 EELEC = -312021.1788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 257842.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -195546.2007 EKtot = 49848.7321 EPtot = -245394.9328 BOND = 1393.7925 ANGLE = 3716.4974 DIHED = 5365.3369 1-4 NB = 1787.8063 1-4 EEL = 24467.3741 VDWAALS = 29901.3278 EELEC = -312027.0677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 257843.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195545.5097 EKtot = 49805.3654 EPtot = -245350.8751 BOND = 1475.2369 ANGLE = 3744.6696 DIHED = 5385.5898 1-4 NB = 1790.0454 1-4 EEL = 24407.6446 VDWAALS = 29939.7904 EELEC = -312093.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 257844.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195544.2247 EKtot = 49796.9080 EPtot = -245341.1327 BOND = 1384.0809 ANGLE = 3700.0332 DIHED = 5421.5994 1-4 NB = 1816.4764 1-4 EEL = 24429.6366 VDWAALS = 30049.3357 EELEC = -312142.2949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 257845.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195545.6974 EKtot = 50000.8564 EPtot = -245546.5538 BOND = 1415.3452 ANGLE = 3685.7909 DIHED = 5393.2259 1-4 NB = 1818.9009 1-4 EEL = 24446.7241 VDWAALS = 30000.7771 EELEC = -312307.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 257846.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195546.4393 EKtot = 49922.6715 EPtot = -245469.1108 BOND = 1429.3436 ANGLE = 3671.4305 DIHED = 5412.1384 1-4 NB = 1760.8569 1-4 EEL = 24407.9500 VDWAALS = 29618.5636 EELEC = -311769.3939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 257847.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195544.2290 EKtot = 49868.2087 EPtot = -245412.4377 BOND = 1414.7721 ANGLE = 3736.8306 DIHED = 5367.4476 1-4 NB = 1780.6554 1-4 EEL = 24457.9443 VDWAALS = 30131.9364 EELEC = -312302.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 257848.000 TEMP(K) = 304.89 PRESS = 0.0 Etot = -195546.4280 EKtot = 50275.0857 EPtot = -245821.5138 BOND = 1398.8065 ANGLE = 3704.9810 DIHED = 5393.4926 1-4 NB = 1774.7998 1-4 EEL = 24481.3940 VDWAALS = 29737.4708 EELEC = -312312.4583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 257849.000 TEMP(K) = 301.32 PRESS = 0.0 Etot = -195545.6072 EKtot = 49686.4433 EPtot = -245232.0505 BOND = 1457.5550 ANGLE = 3684.5332 DIHED = 5430.6995 1-4 NB = 1802.8189 1-4 EEL = 24418.7028 VDWAALS = 29861.9247 EELEC = -311888.2846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 257850.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195546.0328 EKtot = 49988.2359 EPtot = -245534.2687 BOND = 1370.5138 ANGLE = 3680.1358 DIHED = 5367.0035 1-4 NB = 1819.2963 1-4 EEL = 24442.8518 VDWAALS = 30158.8180 EELEC = -312372.8879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 257851.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195544.8790 EKtot = 49724.1252 EPtot = -245269.0042 BOND = 1457.9797 ANGLE = 3712.2174 DIHED = 5387.4891 1-4 NB = 1785.3712 1-4 EEL = 24412.8630 VDWAALS = 29686.2084 EELEC = -311711.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 257852.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195546.0462 EKtot = 49909.2534 EPtot = -245455.2995 BOND = 1396.2948 ANGLE = 3739.3868 DIHED = 5423.7446 1-4 NB = 1824.4962 1-4 EEL = 24407.4993 VDWAALS = 30413.5019 EELEC = -312660.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 257853.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195544.9624 EKtot = 49826.2960 EPtot = -245371.2584 BOND = 1398.3530 ANGLE = 3676.9914 DIHED = 5398.6381 1-4 NB = 1787.7834 1-4 EEL = 24383.5660 VDWAALS = 29884.4533 EELEC = -311901.0436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 257854.000 TEMP(K) = 301.20 PRESS = 0.0 Etot = -195545.3112 EKtot = 49666.4428 EPtot = -245211.7540 BOND = 1406.2506 ANGLE = 3737.6284 DIHED = 5386.2944 1-4 NB = 1770.0615 1-4 EEL = 24399.0467 VDWAALS = 29727.6147 EELEC = -311638.6504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 257855.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195544.7469 EKtot = 49717.0743 EPtot = -245261.8212 BOND = 1402.4116 ANGLE = 3764.8348 DIHED = 5379.4615 1-4 NB = 1761.2191 1-4 EEL = 24453.6559 VDWAALS = 30259.1597 EELEC = -312282.5638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 257856.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195545.9042 EKtot = 50009.2575 EPtot = -245555.1617 BOND = 1390.0303 ANGLE = 3715.9245 DIHED = 5365.8534 1-4 NB = 1805.0748 1-4 EEL = 24403.3681 VDWAALS = 30217.5512 EELEC = -312452.9639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 257857.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195544.4479 EKtot = 49898.0702 EPtot = -245442.5181 BOND = 1382.8397 ANGLE = 3797.7237 DIHED = 5379.5744 1-4 NB = 1774.7449 1-4 EEL = 24385.6732 VDWAALS = 29858.3920 EELEC = -312021.4661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 257858.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195543.9038 EKtot = 49723.1136 EPtot = -245267.0174 BOND = 1422.2934 ANGLE = 3802.4902 DIHED = 5347.9837 1-4 NB = 1765.4733 1-4 EEL = 24448.0724 VDWAALS = 30162.9139 EELEC = -312216.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 257859.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -195544.9754 EKtot = 49961.7479 EPtot = -245506.7233 BOND = 1362.4750 ANGLE = 3800.8420 DIHED = 5407.8166 1-4 NB = 1792.8164 1-4 EEL = 24375.0135 VDWAALS = 29639.0046 EELEC = -311884.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 257860.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195546.0870 EKtot = 49974.1014 EPtot = -245520.1884 BOND = 1363.5990 ANGLE = 3732.7759 DIHED = 5393.9430 1-4 NB = 1788.3940 1-4 EEL = 24420.5308 VDWAALS = 29638.2124 EELEC = -311857.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 257861.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195545.3216 EKtot = 49986.7795 EPtot = -245532.1011 BOND = 1442.0076 ANGLE = 3694.7792 DIHED = 5410.7390 1-4 NB = 1797.6478 1-4 EEL = 24355.5660 VDWAALS = 30058.0908 EELEC = -312290.9316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 257862.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195545.4019 EKtot = 49966.5625 EPtot = -245511.9644 BOND = 1375.2710 ANGLE = 3757.9192 DIHED = 5372.5470 1-4 NB = 1803.2595 1-4 EEL = 24453.3152 VDWAALS = 29663.6343 EELEC = -311937.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 257863.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -195545.7720 EKtot = 50143.2309 EPtot = -245689.0029 BOND = 1380.7532 ANGLE = 3693.0198 DIHED = 5414.0784 1-4 NB = 1783.0454 1-4 EEL = 24396.7632 VDWAALS = 29765.8928 EELEC = -312122.5557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 257864.000 TEMP(K) = 304.19 PRESS = 0.0 Etot = -195546.0602 EKtot = 50159.2895 EPtot = -245705.3497 BOND = 1369.2040 ANGLE = 3752.2254 DIHED = 5402.4083 1-4 NB = 1792.6583 1-4 EEL = 24385.3440 VDWAALS = 29813.2776 EELEC = -312220.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 257865.000 TEMP(K) = 300.97 PRESS = 0.0 Etot = -195544.2324 EKtot = 49628.8319 EPtot = -245173.0643 BOND = 1405.3523 ANGLE = 3702.1676 DIHED = 5429.1596 1-4 NB = 1802.6076 1-4 EEL = 24431.2492 VDWAALS = 29805.9649 EELEC = -311749.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 257866.000 TEMP(K) = 301.76 PRESS = 0.0 Etot = -195544.3001 EKtot = 49758.5282 EPtot = -245302.8283 BOND = 1434.4272 ANGLE = 3707.7199 DIHED = 5411.1981 1-4 NB = 1774.8898 1-4 EEL = 24410.9582 VDWAALS = 29937.2406 EELEC = -311979.2621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 257867.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195544.9815 EKtot = 49809.4707 EPtot = -245354.4521 BOND = 1437.9768 ANGLE = 3688.1803 DIHED = 5407.0536 1-4 NB = 1785.0452 1-4 EEL = 24421.7341 VDWAALS = 30103.6200 EELEC = -312198.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 257868.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -195544.5751 EKtot = 50162.5613 EPtot = -245707.1364 BOND = 1375.9009 ANGLE = 3762.8981 DIHED = 5385.6333 1-4 NB = 1787.2477 1-4 EEL = 24389.2390 VDWAALS = 29620.2071 EELEC = -312028.2626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 257869.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -195545.5838 EKtot = 49541.6840 EPtot = -245087.2678 BOND = 1363.2271 ANGLE = 3708.4067 DIHED = 5385.4445 1-4 NB = 1774.0753 1-4 EEL = 24450.8804 VDWAALS = 29738.8319 EELEC = -311508.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 257870.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195545.6690 EKtot = 50002.6962 EPtot = -245548.3651 BOND = 1396.7678 ANGLE = 3649.3248 DIHED = 5408.5524 1-4 NB = 1816.9230 1-4 EEL = 24433.2900 VDWAALS = 29987.3022 EELEC = -312240.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 257871.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195544.6330 EKtot = 49809.1508 EPtot = -245353.7838 BOND = 1429.6087 ANGLE = 3792.0803 DIHED = 5403.4968 1-4 NB = 1769.4855 1-4 EEL = 24360.8767 VDWAALS = 30000.1212 EELEC = -312109.4530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 257872.000 TEMP(K) = 301.16 PRESS = 0.0 Etot = -195545.4685 EKtot = 49660.0714 EPtot = -245205.5399 BOND = 1390.6685 ANGLE = 3648.3117 DIHED = 5394.4268 1-4 NB = 1795.8927 1-4 EEL = 24434.5501 VDWAALS = 29602.8976 EELEC = -311472.2872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 257873.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195545.6753 EKtot = 49861.8594 EPtot = -245407.5346 BOND = 1376.7489 ANGLE = 3708.4372 DIHED = 5392.7355 1-4 NB = 1802.9849 1-4 EEL = 24434.8458 VDWAALS = 29693.9367 EELEC = -311817.2235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 257874.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -195544.7569 EKtot = 50162.3655 EPtot = -245707.1224 BOND = 1385.9796 ANGLE = 3633.3253 DIHED = 5388.3939 1-4 NB = 1790.7534 1-4 EEL = 24448.1046 VDWAALS = 29974.6192 EELEC = -312328.2983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 257875.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195545.7216 EKtot = 49922.4680 EPtot = -245468.1896 BOND = 1356.5581 ANGLE = 3735.4349 DIHED = 5427.0617 1-4 NB = 1799.1858 1-4 EEL = 24428.5596 VDWAALS = 30016.4376 EELEC = -312231.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 257876.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195545.3734 EKtot = 49746.7823 EPtot = -245292.1557 BOND = 1433.9723 ANGLE = 3750.4301 DIHED = 5393.8667 1-4 NB = 1757.3519 1-4 EEL = 24424.7281 VDWAALS = 29740.7066 EELEC = -311793.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 257877.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195545.2848 EKtot = 49799.1875 EPtot = -245344.4722 BOND = 1409.4026 ANGLE = 3766.3718 DIHED = 5406.9426 1-4 NB = 1805.2778 1-4 EEL = 24375.1857 VDWAALS = 30031.8810 EELEC = -312139.5337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 257878.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -195546.8933 EKtot = 50133.2633 EPtot = -245680.1566 BOND = 1387.4210 ANGLE = 3740.2738 DIHED = 5427.0304 1-4 NB = 1787.1667 1-4 EEL = 24390.2363 VDWAALS = 29669.7936 EELEC = -312082.0784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 257879.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195545.1836 EKtot = 49936.4958 EPtot = -245481.6794 BOND = 1401.6882 ANGLE = 3738.1778 DIHED = 5426.2256 1-4 NB = 1755.5830 1-4 EEL = 24438.4492 VDWAALS = 29857.9810 EELEC = -312099.7842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 257880.000 TEMP(K) = 300.59 PRESS = 0.0 Etot = -195543.3172 EKtot = 49565.4690 EPtot = -245108.7862 BOND = 1459.5076 ANGLE = 3763.1273 DIHED = 5390.5782 1-4 NB = 1804.4847 1-4 EEL = 24495.4065 VDWAALS = 29411.3605 EELEC = -311433.2510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2268E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 257881.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -195546.2728 EKtot = 50093.8062 EPtot = -245640.0790 BOND = 1448.3948 ANGLE = 3749.2072 DIHED = 5377.5769 1-4 NB = 1818.4707 1-4 EEL = 24435.6931 VDWAALS = 30146.5911 EELEC = -312616.0128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 257882.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195545.6148 EKtot = 49810.4678 EPtot = -245356.0826 BOND = 1375.2262 ANGLE = 3791.7165 DIHED = 5415.8453 1-4 NB = 1819.0545 1-4 EEL = 24424.1245 VDWAALS = 29714.4681 EELEC = -311896.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 257883.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195544.7121 EKtot = 49974.1435 EPtot = -245518.8556 BOND = 1394.1988 ANGLE = 3765.3650 DIHED = 5376.5648 1-4 NB = 1802.1390 1-4 EEL = 24394.6693 VDWAALS = 29704.7351 EELEC = -311956.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 257884.000 TEMP(K) = 304.63 PRESS = 0.0 Etot = -195545.6658 EKtot = 50231.9809 EPtot = -245777.6466 BOND = 1394.2526 ANGLE = 3756.3729 DIHED = 5413.4884 1-4 NB = 1783.3242 1-4 EEL = 24356.5330 VDWAALS = 30265.7526 EELEC = -312747.3702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 257885.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195545.9091 EKtot = 49931.1624 EPtot = -245477.0714 BOND = 1378.1910 ANGLE = 3771.2138 DIHED = 5398.5834 1-4 NB = 1789.6790 1-4 EEL = 24424.8766 VDWAALS = 29898.8899 EELEC = -312138.5051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 257886.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -195545.1147 EKtot = 49943.0722 EPtot = -245488.1870 BOND = 1439.4516 ANGLE = 3696.5122 DIHED = 5379.4956 1-4 NB = 1805.7438 1-4 EEL = 24443.8895 VDWAALS = 29918.6837 EELEC = -312171.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 257887.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195545.9804 EKtot = 49892.5218 EPtot = -245438.5022 BOND = 1415.4105 ANGLE = 3745.7507 DIHED = 5371.7630 1-4 NB = 1819.7611 1-4 EEL = 24487.1806 VDWAALS = 29598.7005 EELEC = -311877.0686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 257888.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195545.1869 EKtot = 49800.6204 EPtot = -245345.8073 BOND = 1406.7874 ANGLE = 3746.2727 DIHED = 5383.6075 1-4 NB = 1805.3316 1-4 EEL = 24461.5720 VDWAALS = 29855.0108 EELEC = -312004.3893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 257889.000 TEMP(K) = 301.93 PRESS = 0.0 Etot = -195545.0299 EKtot = 49786.5638 EPtot = -245331.5937 BOND = 1380.6531 ANGLE = 3814.6418 DIHED = 5418.3709 1-4 NB = 1790.1539 1-4 EEL = 24456.0941 VDWAALS = 30219.7736 EELEC = -312411.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 257890.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195544.6260 EKtot = 49921.1876 EPtot = -245465.8136 BOND = 1473.6637 ANGLE = 3728.4663 DIHED = 5352.8463 1-4 NB = 1820.4225 1-4 EEL = 24385.1905 VDWAALS = 30336.2113 EELEC = -312562.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 257891.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195543.8311 EKtot = 49699.5245 EPtot = -245243.3557 BOND = 1377.9798 ANGLE = 3779.0621 DIHED = 5387.4410 1-4 NB = 1825.9578 1-4 EEL = 24437.6902 VDWAALS = 29948.2290 EELEC = -311999.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 257892.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -195544.3257 EKtot = 50149.6794 EPtot = -245694.0051 BOND = 1455.8053 ANGLE = 3668.2377 DIHED = 5392.2748 1-4 NB = 1770.5386 1-4 EEL = 24401.9871 VDWAALS = 29351.1453 EELEC = -311733.9939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 257893.000 TEMP(K) = 304.31 PRESS = 0.0 Etot = -195546.3834 EKtot = 50178.7863 EPtot = -245725.1697 BOND = 1434.8518 ANGLE = 3711.9898 DIHED = 5332.4419 1-4 NB = 1794.8460 1-4 EEL = 24493.4621 VDWAALS = 29856.7749 EELEC = -312349.5363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 257894.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195544.5186 EKtot = 49910.1719 EPtot = -245454.6904 BOND = 1437.0745 ANGLE = 3808.2772 DIHED = 5402.4119 1-4 NB = 1783.4262 1-4 EEL = 24424.6724 VDWAALS = 29815.3826 EELEC = -312125.9352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 257895.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195543.6983 EKtot = 49739.0947 EPtot = -245282.7930 BOND = 1463.6871 ANGLE = 3738.7274 DIHED = 5437.4549 1-4 NB = 1779.3941 1-4 EEL = 24437.4122 VDWAALS = 29939.9315 EELEC = -312079.4003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 257896.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195543.8200 EKtot = 49844.5131 EPtot = -245388.3331 BOND = 1391.2309 ANGLE = 3806.0191 DIHED = 5422.6074 1-4 NB = 1822.2060 1-4 EEL = 24447.5007 VDWAALS = 29821.6022 EELEC = -312099.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 257897.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195544.8426 EKtot = 49842.0809 EPtot = -245386.9235 BOND = 1438.2060 ANGLE = 3831.2815 DIHED = 5314.3567 1-4 NB = 1813.0192 1-4 EEL = 24327.7191 VDWAALS = 29786.2295 EELEC = -311897.7356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 257898.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195544.7601 EKtot = 49819.1896 EPtot = -245363.9496 BOND = 1401.3034 ANGLE = 3738.0920 DIHED = 5363.7855 1-4 NB = 1798.5249 1-4 EEL = 24441.6930 VDWAALS = 30220.4645 EELEC = -312327.8129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 257899.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195545.7385 EKtot = 49909.9357 EPtot = -245455.6742 BOND = 1398.6461 ANGLE = 3719.8489 DIHED = 5400.4066 1-4 NB = 1786.0686 1-4 EEL = 24436.2709 VDWAALS = 29549.7974 EELEC = -311746.7127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 257900.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -195545.4122 EKtot = 50053.3284 EPtot = -245598.7405 BOND = 1383.0278 ANGLE = 3787.1881 DIHED = 5424.9697 1-4 NB = 1795.2179 1-4 EEL = 24386.9770 VDWAALS = 30084.0860 EELEC = -312460.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 257901.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195544.7754 EKtot = 49843.1814 EPtot = -245387.9568 BOND = 1429.5003 ANGLE = 3735.6279 DIHED = 5433.0034 1-4 NB = 1795.3090 1-4 EEL = 24354.6512 VDWAALS = 29620.4016 EELEC = -311756.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 257902.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195544.7584 EKtot = 50056.6697 EPtot = -245601.4281 BOND = 1396.2292 ANGLE = 3730.1911 DIHED = 5412.6591 1-4 NB = 1789.6230 1-4 EEL = 24423.8659 VDWAALS = 30052.8049 EELEC = -312406.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 257903.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195546.1666 EKtot = 50015.3542 EPtot = -245561.5208 BOND = 1383.2903 ANGLE = 3677.4794 DIHED = 5410.5904 1-4 NB = 1808.2873 1-4 EEL = 24376.1403 VDWAALS = 29798.1358 EELEC = -312015.4444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 257904.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195544.3659 EKtot = 49928.6406 EPtot = -245473.0065 BOND = 1441.2432 ANGLE = 3780.5777 DIHED = 5381.1925 1-4 NB = 1757.4153 1-4 EEL = 24380.1852 VDWAALS = 30215.9792 EELEC = -312429.5996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 257905.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195544.1407 EKtot = 50005.8113 EPtot = -245549.9520 BOND = 1365.9332 ANGLE = 3774.2627 DIHED = 5404.4753 1-4 NB = 1804.7026 1-4 EEL = 24420.1071 VDWAALS = 29446.6136 EELEC = -311766.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 257906.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195545.8069 EKtot = 49939.3281 EPtot = -245485.1350 BOND = 1422.4067 ANGLE = 3690.8960 DIHED = 5419.3884 1-4 NB = 1796.3820 1-4 EEL = 24373.3913 VDWAALS = 29380.0036 EELEC = -311567.6029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 257907.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195543.6505 EKtot = 49933.7858 EPtot = -245477.4363 BOND = 1384.4814 ANGLE = 3699.7972 DIHED = 5375.4809 1-4 NB = 1838.3114 1-4 EEL = 24455.4535 VDWAALS = 29712.5738 EELEC = -311943.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 257908.000 TEMP(K) = 301.42 PRESS = 0.0 Etot = -195544.7192 EKtot = 49702.8044 EPtot = -245247.5237 BOND = 1375.1676 ANGLE = 3709.4378 DIHED = 5460.4844 1-4 NB = 1790.8910 1-4 EEL = 24458.8509 VDWAALS = 29902.1572 EELEC = -311944.5125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 257909.000 TEMP(K) = 302.11 PRESS = 0.0 Etot = -195543.9579 EKtot = 49817.1121 EPtot = -245361.0700 BOND = 1414.4086 ANGLE = 3697.7770 DIHED = 5415.9913 1-4 NB = 1838.0732 1-4 EEL = 24445.3143 VDWAALS = 29232.0900 EELEC = -311404.7245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2167E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 257910.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195546.2581 EKtot = 50014.7543 EPtot = -245561.0124 BOND = 1430.8348 ANGLE = 3694.9648 DIHED = 5376.4867 1-4 NB = 1793.6760 1-4 EEL = 24390.2708 VDWAALS = 30065.2924 EELEC = -312312.5379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 257911.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195544.2802 EKtot = 49826.0744 EPtot = -245370.3546 BOND = 1401.0458 ANGLE = 3741.6654 DIHED = 5376.0479 1-4 NB = 1776.8185 1-4 EEL = 24413.4622 VDWAALS = 29611.1259 EELEC = -311690.5202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 257912.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -195544.2496 EKtot = 49949.0152 EPtot = -245493.2649 BOND = 1399.1997 ANGLE = 3680.8601 DIHED = 5417.2220 1-4 NB = 1781.6039 1-4 EEL = 24371.8592 VDWAALS = 29981.6195 EELEC = -312125.6291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 257913.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195544.2934 EKtot = 49885.8762 EPtot = -245430.1696 BOND = 1361.5186 ANGLE = 3687.8385 DIHED = 5433.7132 1-4 NB = 1790.5174 1-4 EEL = 24453.8332 VDWAALS = 30139.8898 EELEC = -312297.4803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 257914.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195545.3408 EKtot = 49862.0233 EPtot = -245407.3641 BOND = 1453.9712 ANGLE = 3753.1802 DIHED = 5428.0409 1-4 NB = 1784.4473 1-4 EEL = 24394.1960 VDWAALS = 29919.3370 EELEC = -312140.5367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 257915.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195545.0126 EKtot = 49970.1983 EPtot = -245515.2109 BOND = 1381.6548 ANGLE = 3690.0882 DIHED = 5410.3759 1-4 NB = 1817.9768 1-4 EEL = 24449.7520 VDWAALS = 29776.7819 EELEC = -312041.8406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 257916.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195546.8230 EKtot = 49809.1946 EPtot = -245356.0176 BOND = 1364.1198 ANGLE = 3741.1366 DIHED = 5406.0167 1-4 NB = 1778.0669 1-4 EEL = 24350.4454 VDWAALS = 30123.3981 EELEC = -312119.2010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 257917.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195544.8773 EKtot = 49846.5194 EPtot = -245391.3967 BOND = 1373.2074 ANGLE = 3671.9118 DIHED = 5425.3235 1-4 NB = 1793.9888 1-4 EEL = 24361.5593 VDWAALS = 29784.6357 EELEC = -311802.0231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 257918.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195545.0448 EKtot = 49785.6604 EPtot = -245330.7052 BOND = 1454.5803 ANGLE = 3752.8275 DIHED = 5454.3335 1-4 NB = 1744.1126 1-4 EEL = 24340.3288 VDWAALS = 29588.4955 EELEC = -311665.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 257919.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195545.5540 EKtot = 49968.8992 EPtot = -245514.4532 BOND = 1401.4020 ANGLE = 3757.6306 DIHED = 5410.0337 1-4 NB = 1741.4708 1-4 EEL = 24329.8930 VDWAALS = 29399.9848 EELEC = -311554.8681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 257920.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195546.0333 EKtot = 49908.9757 EPtot = -245455.0090 BOND = 1412.3574 ANGLE = 3702.4496 DIHED = 5350.1807 1-4 NB = 1804.8535 1-4 EEL = 24373.5867 VDWAALS = 29979.3736 EELEC = -312077.8104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 257921.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195546.3183 EKtot = 49781.2318 EPtot = -245327.5501 BOND = 1419.0425 ANGLE = 3714.6796 DIHED = 5375.0495 1-4 NB = 1775.2724 1-4 EEL = 24295.6870 VDWAALS = 29818.3997 EELEC = -311725.6808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 257922.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195547.5419 EKtot = 50097.4383 EPtot = -245644.9802 BOND = 1351.9552 ANGLE = 3780.4919 DIHED = 5385.4872 1-4 NB = 1797.8219 1-4 EEL = 24399.4883 VDWAALS = 30290.5195 EELEC = -312650.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 257923.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195545.3504 EKtot = 50090.2085 EPtot = -245635.5588 BOND = 1439.6294 ANGLE = 3703.4019 DIHED = 5388.7894 1-4 NB = 1766.1101 1-4 EEL = 24380.0795 VDWAALS = 29854.1542 EELEC = -312167.7233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 257924.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195546.5333 EKtot = 49982.4735 EPtot = -245529.0068 BOND = 1378.4436 ANGLE = 3768.6731 DIHED = 5375.7922 1-4 NB = 1816.3803 1-4 EEL = 24460.0650 VDWAALS = 29767.1662 EELEC = -312095.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 257925.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195545.9145 EKtot = 49933.0905 EPtot = -245479.0050 BOND = 1470.3287 ANGLE = 3754.5629 DIHED = 5383.4008 1-4 NB = 1763.1630 1-4 EEL = 24399.4249 VDWAALS = 29452.4151 EELEC = -311702.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 257926.000 TEMP(K) = 304.50 PRESS = 0.0 Etot = -195546.3444 EKtot = 50210.3021 EPtot = -245756.6465 BOND = 1425.9775 ANGLE = 3764.4623 DIHED = 5406.8216 1-4 NB = 1783.8262 1-4 EEL = 24314.7809 VDWAALS = 29857.2924 EELEC = -312309.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 257927.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195545.0674 EKtot = 49960.8980 EPtot = -245505.9655 BOND = 1381.2571 ANGLE = 3777.7256 DIHED = 5390.6177 1-4 NB = 1792.4937 1-4 EEL = 24391.8131 VDWAALS = 29938.7838 EELEC = -312178.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 257928.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195545.2400 EKtot = 49807.1135 EPtot = -245352.3536 BOND = 1418.6262 ANGLE = 3755.7442 DIHED = 5390.2931 1-4 NB = 1788.1410 1-4 EEL = 24298.3983 VDWAALS = 29743.6417 EELEC = -311747.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2229E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 257929.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195545.4544 EKtot = 50020.8718 EPtot = -245566.3261 BOND = 1366.6973 ANGLE = 3756.6996 DIHED = 5346.6789 1-4 NB = 1772.5662 1-4 EEL = 24427.9119 VDWAALS = 30149.6021 EELEC = -312386.4822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 257930.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195545.0411 EKtot = 49954.4308 EPtot = -245499.4718 BOND = 1418.3556 ANGLE = 3690.7147 DIHED = 5377.1299 1-4 NB = 1785.3775 1-4 EEL = 24428.1056 VDWAALS = 29836.6522 EELEC = -312035.8074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 257931.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195546.2516 EKtot = 49946.0748 EPtot = -245492.3264 BOND = 1368.4971 ANGLE = 3652.2256 DIHED = 5354.7471 1-4 NB = 1819.0247 1-4 EEL = 24403.6576 VDWAALS = 29723.4636 EELEC = -311813.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 257932.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -195544.5991 EKtot = 49982.9898 EPtot = -245527.5889 BOND = 1402.4395 ANGLE = 3751.8966 DIHED = 5407.5845 1-4 NB = 1778.0096 1-4 EEL = 24445.4102 VDWAALS = 29837.4321 EELEC = -312150.3614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 257933.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195546.1823 EKtot = 50101.9917 EPtot = -245648.1740 BOND = 1341.4362 ANGLE = 3651.2760 DIHED = 5428.2852 1-4 NB = 1765.4274 1-4 EEL = 24303.1920 VDWAALS = 30026.3751 EELEC = -312164.1659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 257934.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -195545.2973 EKtot = 49867.1210 EPtot = -245412.4184 BOND = 1376.3312 ANGLE = 3711.0597 DIHED = 5407.8922 1-4 NB = 1800.7363 1-4 EEL = 24424.4036 VDWAALS = 29597.0409 EELEC = -311729.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 257935.000 TEMP(K) = 301.51 PRESS = 0.0 Etot = -195543.4221 EKtot = 49718.5409 EPtot = -245261.9630 BOND = 1393.3881 ANGLE = 3809.1417 DIHED = 5420.3161 1-4 NB = 1796.6500 1-4 EEL = 24322.1921 VDWAALS = 30061.3878 EELEC = -312065.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 257936.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195544.2723 EKtot = 49975.7365 EPtot = -245520.0088 BOND = 1465.5142 ANGLE = 3791.0999 DIHED = 5407.6543 1-4 NB = 1761.5832 1-4 EEL = 24354.6466 VDWAALS = 30044.7667 EELEC = -312345.2737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 257937.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195546.1232 EKtot = 49880.9374 EPtot = -245427.0605 BOND = 1400.5880 ANGLE = 3711.1277 DIHED = 5465.7736 1-4 NB = 1815.4752 1-4 EEL = 24352.5082 VDWAALS = 29534.3511 EELEC = -311706.8842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 257938.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195546.1513 EKtot = 49929.6768 EPtot = -245475.8282 BOND = 1408.8153 ANGLE = 3721.5511 DIHED = 5412.5230 1-4 NB = 1783.4319 1-4 EEL = 24294.9683 VDWAALS = 30153.5353 EELEC = -312250.6532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 257939.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195545.9710 EKtot = 49856.9153 EPtot = -245402.8863 BOND = 1370.1470 ANGLE = 3738.5345 DIHED = 5410.0366 1-4 NB = 1809.6926 1-4 EEL = 24416.3236 VDWAALS = 29943.9105 EELEC = -312091.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 257940.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195545.8183 EKtot = 49701.0118 EPtot = -245246.8301 BOND = 1361.7601 ANGLE = 3716.5840 DIHED = 5422.9287 1-4 NB = 1801.4273 1-4 EEL = 24391.2874 VDWAALS = 30349.8019 EELEC = -312290.6194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 257941.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195545.3795 EKtot = 49930.0934 EPtot = -245475.4729 BOND = 1435.0976 ANGLE = 3716.8666 DIHED = 5418.7621 1-4 NB = 1769.7395 1-4 EEL = 24399.6328 VDWAALS = 29579.3584 EELEC = -311794.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 257942.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195544.2256 EKtot = 49849.4708 EPtot = -245393.6964 BOND = 1381.3406 ANGLE = 3695.9220 DIHED = 5403.5100 1-4 NB = 1812.7678 1-4 EEL = 24395.4168 VDWAALS = 29706.8412 EELEC = -311789.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 257943.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195543.9441 EKtot = 49642.1264 EPtot = -245186.0704 BOND = 1408.4705 ANGLE = 3779.6078 DIHED = 5372.8160 1-4 NB = 1786.0141 1-4 EEL = 24321.0761 VDWAALS = 29802.2749 EELEC = -311656.3298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 257944.000 TEMP(K) = 304.13 PRESS = 0.0 Etot = -195544.2081 EKtot = 50149.3383 EPtot = -245693.5464 BOND = 1380.1667 ANGLE = 3661.1887 DIHED = 5410.2332 1-4 NB = 1817.3432 1-4 EEL = 24367.3178 VDWAALS = 29716.8380 EELEC = -312046.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 257945.000 TEMP(K) = 301.23 PRESS = 0.0 Etot = -195544.1214 EKtot = 49671.7118 EPtot = -245215.8331 BOND = 1408.6038 ANGLE = 3657.7409 DIHED = 5413.2083 1-4 NB = 1810.6913 1-4 EEL = 24380.9657 VDWAALS = 29686.6423 EELEC = -311573.6854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 257946.000 TEMP(K) = 301.83 PRESS = 0.0 Etot = -195545.7320 EKtot = 49769.8296 EPtot = -245315.5617 BOND = 1391.6536 ANGLE = 3713.7306 DIHED = 5404.5102 1-4 NB = 1821.6215 1-4 EEL = 24345.3497 VDWAALS = 29928.2300 EELEC = -311920.6572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 257947.000 TEMP(K) = 301.22 PRESS = 0.0 Etot = -195544.4952 EKtot = 49669.6373 EPtot = -245214.1325 BOND = 1369.6159 ANGLE = 3666.5703 DIHED = 5428.4405 1-4 NB = 1796.0983 1-4 EEL = 24404.4792 VDWAALS = 30066.5258 EELEC = -311945.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 257948.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195545.3684 EKtot = 49974.8657 EPtot = -245520.2341 BOND = 1394.2230 ANGLE = 3669.1631 DIHED = 5419.1470 1-4 NB = 1757.0718 1-4 EEL = 24352.1218 VDWAALS = 30113.4949 EELEC = -312225.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 257949.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -195545.5640 EKtot = 49992.4896 EPtot = -245538.0536 BOND = 1379.6857 ANGLE = 3772.1871 DIHED = 5408.3741 1-4 NB = 1802.0708 1-4 EEL = 24340.9476 VDWAALS = 30163.4124 EELEC = -312404.7314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 257950.000 TEMP(K) = 301.10 PRESS = 0.0 Etot = -195544.0516 EKtot = 49650.9711 EPtot = -245195.0227 BOND = 1355.0465 ANGLE = 3747.1342 DIHED = 5456.1365 1-4 NB = 1809.1225 1-4 EEL = 24337.9664 VDWAALS = 29618.5111 EELEC = -311518.9400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 257951.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195546.0973 EKtot = 49964.2166 EPtot = -245510.3140 BOND = 1355.8524 ANGLE = 3714.8894 DIHED = 5383.4505 1-4 NB = 1776.6262 1-4 EEL = 24372.3331 VDWAALS = 30177.8087 EELEC = -312291.2742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 257952.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195544.8877 EKtot = 49775.1610 EPtot = -245320.0487 BOND = 1420.4414 ANGLE = 3761.1347 DIHED = 5389.2406 1-4 NB = 1812.1688 1-4 EEL = 24311.7800 VDWAALS = 30212.3823 EELEC = -312227.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 257953.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195546.6281 EKtot = 50066.7424 EPtot = -245613.3705 BOND = 1421.5584 ANGLE = 3734.0935 DIHED = 5414.3395 1-4 NB = 1797.6961 1-4 EEL = 24312.6761 VDWAALS = 29953.2727 EELEC = -312247.0068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 257954.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195546.0297 EKtot = 50087.2753 EPtot = -245633.3050 BOND = 1390.9910 ANGLE = 3723.4020 DIHED = 5375.5151 1-4 NB = 1794.6840 1-4 EEL = 24336.8618 VDWAALS = 29812.0432 EELEC = -312066.8020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 257955.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -195546.1472 EKtot = 50077.5522 EPtot = -245623.6994 BOND = 1398.3820 ANGLE = 3723.2789 DIHED = 5424.3182 1-4 NB = 1830.2018 1-4 EEL = 24388.2370 VDWAALS = 29971.7544 EELEC = -312359.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 257956.000 TEMP(K) = 301.40 PRESS = 0.0 Etot = -195544.6146 EKtot = 49699.4400 EPtot = -245244.0547 BOND = 1420.7109 ANGLE = 3766.5227 DIHED = 5354.1644 1-4 NB = 1780.3067 1-4 EEL = 24364.3917 VDWAALS = 30186.6475 EELEC = -312116.7985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 257957.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195544.3884 EKtot = 49779.8823 EPtot = -245324.2707 BOND = 1361.2628 ANGLE = 3732.2213 DIHED = 5376.2805 1-4 NB = 1820.8329 1-4 EEL = 24336.1103 VDWAALS = 29909.2264 EELEC = -311860.2050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 257958.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195546.2713 EKtot = 49828.1603 EPtot = -245374.4316 BOND = 1384.3201 ANGLE = 3708.3772 DIHED = 5359.3947 1-4 NB = 1807.4437 1-4 EEL = 24374.1703 VDWAALS = 29934.1214 EELEC = -311942.2589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 257959.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195545.3774 EKtot = 49906.3629 EPtot = -245451.7403 BOND = 1366.3702 ANGLE = 3729.4885 DIHED = 5416.2659 1-4 NB = 1803.2248 1-4 EEL = 24318.5144 VDWAALS = 29699.9523 EELEC = -311785.5565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 257960.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195545.0087 EKtot = 50056.5642 EPtot = -245601.5729 BOND = 1331.3875 ANGLE = 3719.9775 DIHED = 5397.2401 1-4 NB = 1809.2451 1-4 EEL = 24351.2763 VDWAALS = 30013.9876 EELEC = -312224.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 257961.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195545.0388 EKtot = 50002.4295 EPtot = -245547.4683 BOND = 1422.5139 ANGLE = 3718.8012 DIHED = 5383.2089 1-4 NB = 1773.0734 1-4 EEL = 24307.7998 VDWAALS = 29760.1583 EELEC = -311913.0237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 257962.000 TEMP(K) = 300.98 PRESS = 0.0 Etot = -195546.7340 EKtot = 49630.2527 EPtot = -245176.9866 BOND = 1339.0167 ANGLE = 3662.9779 DIHED = 5358.8962 1-4 NB = 1792.5932 1-4 EEL = 24389.7709 VDWAALS = 30216.6797 EELEC = -311936.9213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 257963.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195544.8085 EKtot = 49733.1489 EPtot = -245277.9574 BOND = 1403.1863 ANGLE = 3738.2823 DIHED = 5365.3779 1-4 NB = 1752.8759 1-4 EEL = 24289.7461 VDWAALS = 29988.6431 EELEC = -311816.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 257964.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195546.2318 EKtot = 50010.5118 EPtot = -245556.7436 BOND = 1355.8634 ANGLE = 3675.8507 DIHED = 5377.1791 1-4 NB = 1793.2402 1-4 EEL = 24390.0033 VDWAALS = 29581.8163 EELEC = -311730.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 257965.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -195544.4719 EKtot = 50050.1488 EPtot = -245594.6207 BOND = 1430.0662 ANGLE = 3708.4915 DIHED = 5350.6342 1-4 NB = 1792.1552 1-4 EEL = 24309.9949 VDWAALS = 30275.7406 EELEC = -312461.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 257966.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -195546.1084 EKtot = 50005.8925 EPtot = -245552.0009 BOND = 1338.0483 ANGLE = 3641.6135 DIHED = 5408.8149 1-4 NB = 1805.9186 1-4 EEL = 24445.6006 VDWAALS = 29556.2529 EELEC = -311748.2497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 257967.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195545.8380 EKtot = 49896.1470 EPtot = -245441.9850 BOND = 1346.0483 ANGLE = 3681.2690 DIHED = 5362.5829 1-4 NB = 1799.6403 1-4 EEL = 24357.9086 VDWAALS = 29953.1773 EELEC = -311942.6114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 257968.000 TEMP(K) = 301.05 PRESS = 0.0 Etot = -195544.5919 EKtot = 49642.3010 EPtot = -245186.8928 BOND = 1418.0595 ANGLE = 3713.4027 DIHED = 5375.5799 1-4 NB = 1807.4944 1-4 EEL = 24327.6862 VDWAALS = 29857.6668 EELEC = -311686.7824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 257969.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -195546.5207 EKtot = 49837.9994 EPtot = -245384.5201 BOND = 1370.6389 ANGLE = 3683.8358 DIHED = 5347.5533 1-4 NB = 1800.3600 1-4 EEL = 24413.2321 VDWAALS = 29864.8561 EELEC = -311864.9963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 257970.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195545.4191 EKtot = 49925.7375 EPtot = -245471.1566 BOND = 1417.5958 ANGLE = 3652.1276 DIHED = 5378.1760 1-4 NB = 1788.6308 1-4 EEL = 24390.6294 VDWAALS = 30082.4601 EELEC = -312180.7763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 257971.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195546.0476 EKtot = 49800.5318 EPtot = -245346.5794 BOND = 1385.2997 ANGLE = 3657.3430 DIHED = 5353.6742 1-4 NB = 1766.0336 1-4 EEL = 24315.0128 VDWAALS = 29983.6661 EELEC = -311807.6087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 257972.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195543.6958 EKtot = 49819.1405 EPtot = -245362.8363 BOND = 1453.2693 ANGLE = 3655.4028 DIHED = 5353.7025 1-4 NB = 1798.8771 1-4 EEL = 24374.0863 VDWAALS = 30120.5003 EELEC = -312118.6746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 257973.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195544.9436 EKtot = 49957.4680 EPtot = -245502.4116 BOND = 1392.1138 ANGLE = 3746.0562 DIHED = 5359.7488 1-4 NB = 1785.6338 1-4 EEL = 24344.1333 VDWAALS = 29571.6382 EELEC = -311701.7357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 257974.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195545.7704 EKtot = 49849.9830 EPtot = -245395.7534 BOND = 1354.7890 ANGLE = 3747.5908 DIHED = 5400.2342 1-4 NB = 1787.7247 1-4 EEL = 24297.5522 VDWAALS = 29900.6774 EELEC = -311884.3216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 257975.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -195545.9818 EKtot = 49794.8402 EPtot = -245340.8220 BOND = 1362.3702 ANGLE = 3743.3710 DIHED = 5355.5736 1-4 NB = 1768.2839 1-4 EEL = 24357.3336 VDWAALS = 29991.8260 EELEC = -311919.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 257976.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195545.7357 EKtot = 49887.4282 EPtot = -245433.1639 BOND = 1349.1945 ANGLE = 3754.7731 DIHED = 5411.8025 1-4 NB = 1779.4308 1-4 EEL = 24376.9948 VDWAALS = 29804.6878 EELEC = -311910.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 257977.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -195545.6891 EKtot = 49987.4134 EPtot = -245533.1025 BOND = 1423.2478 ANGLE = 3807.9579 DIHED = 5397.0755 1-4 NB = 1793.7559 1-4 EEL = 24412.4089 VDWAALS = 29868.6689 EELEC = -312236.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 257978.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195545.3439 EKtot = 49900.3569 EPtot = -245445.7008 BOND = 1448.6596 ANGLE = 3727.7503 DIHED = 5373.6710 1-4 NB = 1796.1659 1-4 EEL = 24330.9415 VDWAALS = 29719.8870 EELEC = -311842.7760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 257979.000 TEMP(K) = 304.37 PRESS = 0.0 Etot = -195545.6846 EKtot = 50189.0089 EPtot = -245734.6934 BOND = 1444.9165 ANGLE = 3740.9185 DIHED = 5371.2300 1-4 NB = 1808.9816 1-4 EEL = 24361.1024 VDWAALS = 29594.5158 EELEC = -312056.3582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 257980.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -195546.4649 EKtot = 49950.8723 EPtot = -245497.3372 BOND = 1379.6426 ANGLE = 3745.2248 DIHED = 5370.8626 1-4 NB = 1773.2318 1-4 EEL = 24376.7392 VDWAALS = 29616.5643 EELEC = -311759.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 257981.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -195546.4244 EKtot = 49777.4749 EPtot = -245323.8993 BOND = 1429.2753 ANGLE = 3752.6977 DIHED = 5366.5146 1-4 NB = 1796.6524 1-4 EEL = 24327.9348 VDWAALS = 29892.9444 EELEC = -311889.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1271E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 257982.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195544.8833 EKtot = 49976.0172 EPtot = -245520.9005 BOND = 1390.9286 ANGLE = 3741.8085 DIHED = 5405.1329 1-4 NB = 1802.8532 1-4 EEL = 24411.7478 VDWAALS = 30188.4026 EELEC = -312461.7741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 257983.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195546.4024 EKtot = 49998.9279 EPtot = -245545.3303 BOND = 1413.7284 ANGLE = 3841.8706 DIHED = 5364.5183 1-4 NB = 1755.8518 1-4 EEL = 24345.5042 VDWAALS = 29907.7750 EELEC = -312174.5785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 257984.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195547.1838 EKtot = 49871.8823 EPtot = -245419.0661 BOND = 1397.1964 ANGLE = 3773.1201 DIHED = 5372.6266 1-4 NB = 1769.2533 1-4 EEL = 24348.6402 VDWAALS = 30175.8707 EELEC = -312255.7733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 257985.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195546.2829 EKtot = 49971.1122 EPtot = -245517.3952 BOND = 1382.2624 ANGLE = 3740.3759 DIHED = 5418.4407 1-4 NB = 1802.5138 1-4 EEL = 24313.5040 VDWAALS = 29514.1372 EELEC = -311688.6292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 257986.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195545.1746 EKtot = 49864.9410 EPtot = -245410.1156 BOND = 1437.7690 ANGLE = 3694.2878 DIHED = 5346.5990 1-4 NB = 1796.4679 1-4 EEL = 24382.6896 VDWAALS = 29983.4830 EELEC = -312051.4119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2138E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 257987.000 TEMP(K) = 304.09 PRESS = 0.0 Etot = -195546.2137 EKtot = 50142.6810 EPtot = -245688.8947 BOND = 1369.9173 ANGLE = 3775.8684 DIHED = 5411.4605 1-4 NB = 1784.8513 1-4 EEL = 24325.0291 VDWAALS = 29648.1779 EELEC = -312004.1992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 257988.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -195543.4168 EKtot = 49821.5976 EPtot = -245365.0144 BOND = 1398.8641 ANGLE = 3747.6604 DIHED = 5420.6497 1-4 NB = 1756.0139 1-4 EEL = 24338.7593 VDWAALS = 30250.1470 EELEC = -312277.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 257989.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -195544.7358 EKtot = 50044.8127 EPtot = -245589.5485 BOND = 1372.7676 ANGLE = 3711.3060 DIHED = 5381.8751 1-4 NB = 1791.0893 1-4 EEL = 24304.1780 VDWAALS = 30247.0258 EELEC = -312397.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 257990.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195544.6356 EKtot = 50002.5881 EPtot = -245547.2237 BOND = 1413.8723 ANGLE = 3743.8724 DIHED = 5369.4812 1-4 NB = 1802.5920 1-4 EEL = 24334.7770 VDWAALS = 29932.4010 EELEC = -312144.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 257991.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -195545.3328 EKtot = 49894.4019 EPtot = -245439.7348 BOND = 1448.9952 ANGLE = 3668.0123 DIHED = 5372.6114 1-4 NB = 1783.9899 1-4 EEL = 24342.8179 VDWAALS = 30018.0534 EELEC = -312074.2148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 257992.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195544.2825 EKtot = 49747.9155 EPtot = -245292.1980 BOND = 1411.0583 ANGLE = 3734.1983 DIHED = 5374.8897 1-4 NB = 1804.4471 1-4 EEL = 24427.4085 VDWAALS = 30215.5906 EELEC = -312259.7905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 257993.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195545.4666 EKtot = 49865.6691 EPtot = -245411.1357 BOND = 1341.5375 ANGLE = 3652.2035 DIHED = 5328.1729 1-4 NB = 1791.3303 1-4 EEL = 24345.8517 VDWAALS = 30090.9071 EELEC = -311961.1387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 257994.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195544.4641 EKtot = 49951.2294 EPtot = -245495.6935 BOND = 1354.6062 ANGLE = 3668.4791 DIHED = 5364.8729 1-4 NB = 1807.9908 1-4 EEL = 24336.6625 VDWAALS = 30020.2054 EELEC = -312048.5104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 257995.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -195545.2691 EKtot = 49635.3890 EPtot = -245180.6581 BOND = 1415.7264 ANGLE = 3701.9587 DIHED = 5376.3217 1-4 NB = 1805.0369 1-4 EEL = 24360.9391 VDWAALS = 29678.3121 EELEC = -311518.9531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 257996.000 TEMP(K) = 304.40 PRESS = 0.0 Etot = -195545.4264 EKtot = 50193.8741 EPtot = -245739.3005 BOND = 1329.0152 ANGLE = 3657.2666 DIHED = 5380.2712 1-4 NB = 1823.5505 1-4 EEL = 24317.4435 VDWAALS = 30169.6751 EELEC = -312416.5227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 257997.000 TEMP(K) = 300.73 PRESS = 0.0 Etot = -195543.5565 EKtot = 49590.0204 EPtot = -245133.5770 BOND = 1356.4460 ANGLE = 3703.2606 DIHED = 5413.4309 1-4 NB = 1781.4230 1-4 EEL = 24244.0114 VDWAALS = 30205.7285 EELEC = -311837.8774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 257998.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195543.0939 EKtot = 49846.9067 EPtot = -245390.0006 BOND = 1372.0509 ANGLE = 3752.1961 DIHED = 5385.1381 1-4 NB = 1768.2704 1-4 EEL = 24341.3381 VDWAALS = 30009.9872 EELEC = -312018.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 257999.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195545.7713 EKtot = 50060.3163 EPtot = -245606.0876 BOND = 1402.6376 ANGLE = 3704.0133 DIHED = 5398.7398 1-4 NB = 1791.6367 1-4 EEL = 24375.3505 VDWAALS = 29866.5748 EELEC = -312145.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 258000.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195544.2503 EKtot = 49869.5428 EPtot = -245413.7931 BOND = 1412.5877 ANGLE = 3639.6698 DIHED = 5352.1278 1-4 NB = 1777.0086 1-4 EEL = 24336.8315 VDWAALS = 29951.8195 EELEC = -311883.8381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 258001.000 TEMP(K) = 301.01 PRESS = 0.0 Etot = -195545.0061 EKtot = 49634.7924 EPtot = -245179.7985 BOND = 1368.3532 ANGLE = 3687.8530 DIHED = 5394.8084 1-4 NB = 1788.6736 1-4 EEL = 24325.8280 VDWAALS = 29931.9026 EELEC = -311677.2173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 258002.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195544.1855 EKtot = 49953.5345 EPtot = -245497.7200 BOND = 1366.7566 ANGLE = 3753.7946 DIHED = 5373.5841 1-4 NB = 1818.4663 1-4 EEL = 24363.5006 VDWAALS = 30017.9111 EELEC = -312191.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 258003.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195544.6549 EKtot = 49846.8596 EPtot = -245391.5145 BOND = 1431.4917 ANGLE = 3637.2525 DIHED = 5394.2834 1-4 NB = 1789.1253 1-4 EEL = 24370.1330 VDWAALS = 29854.2149 EELEC = -311868.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 258004.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195544.0182 EKtot = 49859.8873 EPtot = -245403.9055 BOND = 1414.8211 ANGLE = 3647.4091 DIHED = 5365.7964 1-4 NB = 1786.3015 1-4 EEL = 24402.9263 VDWAALS = 30171.0371 EELEC = -312192.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 258005.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195545.6206 EKtot = 50091.2454 EPtot = -245636.8660 BOND = 1369.1549 ANGLE = 3770.0314 DIHED = 5361.8343 1-4 NB = 1790.6793 1-4 EEL = 24323.6066 VDWAALS = 30161.7838 EELEC = -312413.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 258006.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195543.9879 EKtot = 49840.5656 EPtot = -245384.5535 BOND = 1389.1183 ANGLE = 3716.6637 DIHED = 5404.2699 1-4 NB = 1795.7418 1-4 EEL = 24265.6989 VDWAALS = 29782.3670 EELEC = -311738.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 258007.000 TEMP(K) = 301.46 PRESS = 0.0 Etot = -195543.5803 EKtot = 49709.0757 EPtot = -245252.6560 BOND = 1433.3320 ANGLE = 3737.2441 DIHED = 5366.3348 1-4 NB = 1771.7126 1-4 EEL = 24338.9933 VDWAALS = 29826.2832 EELEC = -311726.5561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 258008.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195545.3901 EKtot = 50079.2950 EPtot = -245624.6851 BOND = 1432.7340 ANGLE = 3716.3338 DIHED = 5371.8094 1-4 NB = 1766.5376 1-4 EEL = 24354.4399 VDWAALS = 29890.0313 EELEC = -312156.5711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 258009.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195544.9926 EKtot = 49779.3164 EPtot = -245324.3090 BOND = 1453.8484 ANGLE = 3675.6886 DIHED = 5368.7098 1-4 NB = 1800.4037 1-4 EEL = 24410.5136 VDWAALS = 29748.8887 EELEC = -311782.3617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 258010.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -195545.5286 EKtot = 49896.0826 EPtot = -245441.6112 BOND = 1363.9814 ANGLE = 3685.7443 DIHED = 5375.0029 1-4 NB = 1788.7002 1-4 EEL = 24341.5995 VDWAALS = 30024.2523 EELEC = -312020.8918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 258011.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195544.3669 EKtot = 50013.5506 EPtot = -245557.9175 BOND = 1407.7956 ANGLE = 3701.8845 DIHED = 5386.0830 1-4 NB = 1775.5940 1-4 EEL = 24302.8817 VDWAALS = 29945.3704 EELEC = -312077.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 258012.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195544.5382 EKtot = 49914.4678 EPtot = -245459.0060 BOND = 1441.8070 ANGLE = 3686.8895 DIHED = 5339.0341 1-4 NB = 1774.0615 1-4 EEL = 24292.4461 VDWAALS = 29773.4516 EELEC = -311766.6957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 258013.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195545.5223 EKtot = 49888.6543 EPtot = -245434.1766 BOND = 1396.7486 ANGLE = 3736.8691 DIHED = 5355.7300 1-4 NB = 1763.2191 1-4 EEL = 24358.8123 VDWAALS = 29654.0607 EELEC = -311699.6164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 258014.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195544.3250 EKtot = 49914.1194 EPtot = -245458.4445 BOND = 1421.8601 ANGLE = 3676.3345 DIHED = 5390.5147 1-4 NB = 1759.6764 1-4 EEL = 24306.2222 VDWAALS = 30171.4902 EELEC = -312184.5426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 258015.000 TEMP(K) = 301.81 PRESS = 0.0 Etot = -195545.7853 EKtot = 49767.9677 EPtot = -245313.7529 BOND = 1402.8540 ANGLE = 3771.8044 DIHED = 5374.9326 1-4 NB = 1737.8030 1-4 EEL = 24326.1578 VDWAALS = 29813.7772 EELEC = -311741.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 258016.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195544.7768 EKtot = 49804.0653 EPtot = -245348.8421 BOND = 1410.5503 ANGLE = 3733.0066 DIHED = 5340.1795 1-4 NB = 1811.5947 1-4 EEL = 24410.8904 VDWAALS = 30379.8927 EELEC = -312434.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 258017.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195544.9026 EKtot = 49909.2228 EPtot = -245454.1255 BOND = 1360.0234 ANGLE = 3739.3567 DIHED = 5388.5080 1-4 NB = 1773.0894 1-4 EEL = 24396.6456 VDWAALS = 29941.6182 EELEC = -312053.3668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 258018.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -195544.5487 EKtot = 49927.8249 EPtot = -245472.3736 BOND = 1464.0614 ANGLE = 3702.4712 DIHED = 5389.4503 1-4 NB = 1760.0538 1-4 EEL = 24296.2232 VDWAALS = 29765.7100 EELEC = -311850.3435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 258019.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195544.7615 EKtot = 50071.3365 EPtot = -245616.0980 BOND = 1399.1158 ANGLE = 3739.2491 DIHED = 5366.6313 1-4 NB = 1813.9098 1-4 EEL = 24379.8089 VDWAALS = 29692.3458 EELEC = -312007.1587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 258020.000 TEMP(K) = 301.60 PRESS = 0.0 Etot = -195545.7226 EKtot = 49732.9569 EPtot = -245278.6795 BOND = 1360.3825 ANGLE = 3698.5989 DIHED = 5389.4561 1-4 NB = 1815.6772 1-4 EEL = 24431.3972 VDWAALS = 29883.9269 EELEC = -311858.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 258021.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195544.4247 EKtot = 49858.4414 EPtot = -245402.8661 BOND = 1444.2069 ANGLE = 3734.8858 DIHED = 5395.1780 1-4 NB = 1779.6992 1-4 EEL = 24313.2795 VDWAALS = 29712.6073 EELEC = -311782.7228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 258022.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -195545.2118 EKtot = 49819.6368 EPtot = -245364.8486 BOND = 1393.9338 ANGLE = 3745.2844 DIHED = 5411.2692 1-4 NB = 1797.0024 1-4 EEL = 24300.2573 VDWAALS = 29943.0660 EELEC = -311955.6618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 258023.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195544.2647 EKtot = 49916.7607 EPtot = -245461.0254 BOND = 1400.5988 ANGLE = 3733.7228 DIHED = 5375.7572 1-4 NB = 1809.4040 1-4 EEL = 24430.6021 VDWAALS = 30017.6042 EELEC = -312228.7144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 258024.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195545.7634 EKtot = 49933.9056 EPtot = -245479.6690 BOND = 1444.6882 ANGLE = 3737.6024 DIHED = 5396.4119 1-4 NB = 1765.8740 1-4 EEL = 24295.0918 VDWAALS = 29872.4138 EELEC = -311991.7510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 258025.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195543.4919 EKtot = 49730.4302 EPtot = -245273.9221 BOND = 1398.2955 ANGLE = 3776.8535 DIHED = 5408.2686 1-4 NB = 1800.7796 1-4 EEL = 24382.3875 VDWAALS = 30222.3087 EELEC = -312262.8154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 258026.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195545.3859 EKtot = 49892.3208 EPtot = -245437.7067 BOND = 1329.8715 ANGLE = 3699.5248 DIHED = 5376.1374 1-4 NB = 1821.1343 1-4 EEL = 24395.7949 VDWAALS = 29735.3774 EELEC = -311795.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 258027.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195545.0033 EKtot = 49789.1040 EPtot = -245334.1073 BOND = 1401.2125 ANGLE = 3664.1779 DIHED = 5410.2096 1-4 NB = 1774.5246 1-4 EEL = 24302.8216 VDWAALS = 29509.7846 EELEC = -311396.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 258028.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195544.7380 EKtot = 49788.7602 EPtot = -245333.4982 BOND = 1405.9980 ANGLE = 3653.8953 DIHED = 5369.7699 1-4 NB = 1787.9986 1-4 EEL = 24378.2964 VDWAALS = 29586.0091 EELEC = -311515.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 258029.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195544.7583 EKtot = 50066.4955 EPtot = -245611.2538 BOND = 1402.9587 ANGLE = 3668.5684 DIHED = 5385.9094 1-4 NB = 1794.1582 1-4 EEL = 24349.7962 VDWAALS = 29657.3427 EELEC = -311869.9874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 258030.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195544.9948 EKtot = 49841.3143 EPtot = -245386.3091 BOND = 1456.9316 ANGLE = 3693.9298 DIHED = 5390.9493 1-4 NB = 1795.2556 1-4 EEL = 24367.9796 VDWAALS = 29901.9083 EELEC = -311993.2633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 258031.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -195544.8759 EKtot = 49873.6095 EPtot = -245418.4854 BOND = 1380.3098 ANGLE = 3735.7899 DIHED = 5376.7963 1-4 NB = 1824.5444 1-4 EEL = 24403.4323 VDWAALS = 29854.4072 EELEC = -311993.7652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 258032.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -195545.8154 EKtot = 49797.6573 EPtot = -245343.4728 BOND = 1373.2122 ANGLE = 3684.2443 DIHED = 5397.0890 1-4 NB = 1802.5023 1-4 EEL = 24333.1870 VDWAALS = 29831.5756 EELEC = -311765.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9290E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 258033.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195544.7387 EKtot = 49957.6296 EPtot = -245502.3683 BOND = 1338.6006 ANGLE = 3711.5768 DIHED = 5357.2445 1-4 NB = 1806.0854 1-4 EEL = 24398.8791 VDWAALS = 29825.8432 EELEC = -311940.5980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 258034.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195544.5488 EKtot = 49701.8725 EPtot = -245246.4213 BOND = 1409.6228 ANGLE = 3752.9620 DIHED = 5348.7930 1-4 NB = 1781.4819 1-4 EEL = 24319.1887 VDWAALS = 29429.0589 EELEC = -311287.5285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 258035.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195544.1943 EKtot = 49888.8072 EPtot = -245433.0016 BOND = 1311.7367 ANGLE = 3712.7085 DIHED = 5380.5655 1-4 NB = 1819.0230 1-4 EEL = 24411.7645 VDWAALS = 30172.2304 EELEC = -312241.0301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 258036.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -195544.2206 EKtot = 49813.4227 EPtot = -245357.6433 BOND = 1432.6163 ANGLE = 3678.7028 DIHED = 5374.3372 1-4 NB = 1798.2461 1-4 EEL = 24265.4896 VDWAALS = 29805.8710 EELEC = -311712.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 258037.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195545.4902 EKtot = 49991.5007 EPtot = -245536.9909 BOND = 1347.6307 ANGLE = 3750.5409 DIHED = 5412.0406 1-4 NB = 1741.7375 1-4 EEL = 24274.1749 VDWAALS = 29719.9770 EELEC = -311783.0925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 258038.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195544.8814 EKtot = 49932.6302 EPtot = -245477.5115 BOND = 1419.8231 ANGLE = 3766.5327 DIHED = 5337.2978 1-4 NB = 1771.3346 1-4 EEL = 24262.1886 VDWAALS = 29958.5359 EELEC = -311993.2243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 258039.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195542.8742 EKtot = 49892.1673 EPtot = -245435.0414 BOND = 1381.1833 ANGLE = 3738.2488 DIHED = 5375.6311 1-4 NB = 1768.9575 1-4 EEL = 24321.2996 VDWAALS = 29750.1503 EELEC = -311770.5119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 258040.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195544.5813 EKtot = 49841.7913 EPtot = -245386.3725 BOND = 1451.9333 ANGLE = 3728.9360 DIHED = 5404.6812 1-4 NB = 1748.3013 1-4 EEL = 24282.6697 VDWAALS = 30117.2863 EELEC = -312120.1802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 258041.000 TEMP(K) = 304.53 PRESS = 0.0 Etot = -195545.2465 EKtot = 50215.3420 EPtot = -245760.5885 BOND = 1378.5140 ANGLE = 3753.0104 DIHED = 5422.8985 1-4 NB = 1779.6136 1-4 EEL = 24285.0353 VDWAALS = 29760.2334 EELEC = -312139.8937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 258042.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -195543.5341 EKtot = 49988.9340 EPtot = -245532.4680 BOND = 1405.2460 ANGLE = 3795.6756 DIHED = 5429.4057 1-4 NB = 1786.3997 1-4 EEL = 24317.2589 VDWAALS = 29836.8797 EELEC = -312103.3335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 258043.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195544.7135 EKtot = 50095.5077 EPtot = -245640.2213 BOND = 1373.5710 ANGLE = 3781.3796 DIHED = 5374.0760 1-4 NB = 1814.1742 1-4 EEL = 24339.1587 VDWAALS = 30020.6463 EELEC = -312343.2271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 258044.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195545.0710 EKtot = 49857.3346 EPtot = -245402.4056 BOND = 1399.2636 ANGLE = 3737.1866 DIHED = 5421.9744 1-4 NB = 1777.6879 1-4 EEL = 24348.1961 VDWAALS = 29793.7531 EELEC = -311880.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 258045.000 TEMP(K) = 301.89 PRESS = 0.0 Etot = -195545.1371 EKtot = 49780.1517 EPtot = -245325.2888 BOND = 1461.4389 ANGLE = 3715.9955 DIHED = 5408.2184 1-4 NB = 1789.5498 1-4 EEL = 24401.3126 VDWAALS = 29611.1532 EELEC = -311712.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 258046.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195544.3698 EKtot = 49788.1364 EPtot = -245332.5062 BOND = 1424.9045 ANGLE = 3703.5231 DIHED = 5355.1110 1-4 NB = 1769.3309 1-4 EEL = 24287.5248 VDWAALS = 29694.1981 EELEC = -311567.0986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 258047.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195544.1856 EKtot = 49928.1297 EPtot = -245472.3153 BOND = 1412.2352 ANGLE = 3756.3623 DIHED = 5432.1822 1-4 NB = 1791.5547 1-4 EEL = 24359.8921 VDWAALS = 30005.1043 EELEC = -312229.6460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 258048.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195544.9602 EKtot = 49865.4760 EPtot = -245410.4362 BOND = 1393.4099 ANGLE = 3716.2072 DIHED = 5383.6993 1-4 NB = 1798.1958 1-4 EEL = 24403.1039 VDWAALS = 29896.1196 EELEC = -312001.1719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 258049.000 TEMP(K) = 300.91 PRESS = 0.0 Etot = -195543.4387 EKtot = 49618.4682 EPtot = -245161.9068 BOND = 1423.6777 ANGLE = 3774.8403 DIHED = 5397.5820 1-4 NB = 1828.6135 1-4 EEL = 24405.9125 VDWAALS = 29719.2876 EELEC = -311711.8205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 258050.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195544.2604 EKtot = 49946.1149 EPtot = -245490.3753 BOND = 1396.9556 ANGLE = 3723.7490 DIHED = 5366.0649 1-4 NB = 1770.9160 1-4 EEL = 24295.8862 VDWAALS = 29907.4834 EELEC = -311951.4303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 258051.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195545.0622 EKtot = 49743.4867 EPtot = -245288.5489 BOND = 1466.1356 ANGLE = 3678.5675 DIHED = 5380.5469 1-4 NB = 1804.1337 1-4 EEL = 24390.0460 VDWAALS = 29983.5005 EELEC = -311991.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 258052.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -195543.2386 EKtot = 49870.8466 EPtot = -245414.0853 BOND = 1458.7135 ANGLE = 3731.6390 DIHED = 5388.8460 1-4 NB = 1820.2397 1-4 EEL = 24394.1213 VDWAALS = 29841.3077 EELEC = -312048.9525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 258053.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195544.5767 EKtot = 49753.1495 EPtot = -245297.7262 BOND = 1383.1197 ANGLE = 3715.9037 DIHED = 5382.8524 1-4 NB = 1805.2350 1-4 EEL = 24355.8317 VDWAALS = 29268.7039 EELEC = -311209.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 258054.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195545.1213 EKtot = 49781.4044 EPtot = -245326.5256 BOND = 1376.4088 ANGLE = 3701.0474 DIHED = 5397.4473 1-4 NB = 1800.0744 1-4 EEL = 24391.3023 VDWAALS = 29954.3450 EELEC = -311947.1507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.6635E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 258055.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195544.0620 EKtot = 49929.4584 EPtot = -245473.5204 BOND = 1373.0208 ANGLE = 3723.2511 DIHED = 5402.4820 1-4 NB = 1826.7581 1-4 EEL = 24347.8195 VDWAALS = 30264.5040 EELEC = -312411.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 258056.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195545.0558 EKtot = 49975.4848 EPtot = -245520.5406 BOND = 1453.6183 ANGLE = 3713.3348 DIHED = 5400.6245 1-4 NB = 1810.2721 1-4 EEL = 24365.4246 VDWAALS = 29888.5279 EELEC = -312152.3427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 258057.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195545.0324 EKtot = 49879.3034 EPtot = -245424.3358 BOND = 1416.2803 ANGLE = 3618.0694 DIHED = 5433.6183 1-4 NB = 1795.5777 1-4 EEL = 24335.6162 VDWAALS = 29443.5174 EELEC = -311467.0151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 258058.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -195545.6714 EKtot = 49976.2864 EPtot = -245521.9578 BOND = 1391.2925 ANGLE = 3670.8076 DIHED = 5414.3477 1-4 NB = 1757.3428 1-4 EEL = 24362.0262 VDWAALS = 29870.8384 EELEC = -311988.6131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 258059.000 TEMP(K) = 301.26 PRESS = 0.0 Etot = -195544.5320 EKtot = 49676.4986 EPtot = -245221.0306 BOND = 1346.4618 ANGLE = 3717.0166 DIHED = 5342.3893 1-4 NB = 1811.1772 1-4 EEL = 24376.0860 VDWAALS = 29450.4426 EELEC = -311264.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 258060.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195542.9878 EKtot = 49862.9931 EPtot = -245405.9808 BOND = 1433.6457 ANGLE = 3742.3195 DIHED = 5424.6825 1-4 NB = 1768.6245 1-4 EEL = 24367.5987 VDWAALS = 29766.3125 EELEC = -311909.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 258061.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -195544.9962 EKtot = 49996.6201 EPtot = -245541.6163 BOND = 1422.2987 ANGLE = 3668.9486 DIHED = 5419.2324 1-4 NB = 1797.8062 1-4 EEL = 24280.1255 VDWAALS = 29634.8505 EELEC = -311764.8781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 258062.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195544.0346 EKtot = 49875.6154 EPtot = -245419.6500 BOND = 1380.3034 ANGLE = 3767.8240 DIHED = 5386.8244 1-4 NB = 1768.8700 1-4 EEL = 24303.3989 VDWAALS = 29914.6353 EELEC = -311941.5060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 258063.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195543.5440 EKtot = 49799.4846 EPtot = -245343.0286 BOND = 1314.4263 ANGLE = 3754.9386 DIHED = 5401.6591 1-4 NB = 1827.3354 1-4 EEL = 24428.9566 VDWAALS = 29788.2528 EELEC = -311858.5974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 258064.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195543.4266 EKtot = 50007.6733 EPtot = -245551.0999 BOND = 1442.1114 ANGLE = 3729.6568 DIHED = 5399.7644 1-4 NB = 1742.0094 1-4 EEL = 24317.7957 VDWAALS = 29936.3471 EELEC = -312118.7848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 258065.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195545.9520 EKtot = 50017.3105 EPtot = -245563.2625 BOND = 1387.4354 ANGLE = 3669.8070 DIHED = 5403.1192 1-4 NB = 1781.7783 1-4 EEL = 24350.9635 VDWAALS = 30040.9432 EELEC = -312197.3090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 258066.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195546.4299 EKtot = 50094.9083 EPtot = -245641.3382 BOND = 1418.1158 ANGLE = 3703.1065 DIHED = 5349.0500 1-4 NB = 1796.8018 1-4 EEL = 24322.0009 VDWAALS = 30197.6782 EELEC = -312428.0914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 258067.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195546.0758 EKtot = 49930.0274 EPtot = -245476.1032 BOND = 1374.5321 ANGLE = 3682.2945 DIHED = 5412.6987 1-4 NB = 1807.7231 1-4 EEL = 24365.5324 VDWAALS = 30070.5227 EELEC = -312189.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 258068.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195543.6524 EKtot = 50106.9486 EPtot = -245650.6010 BOND = 1391.4261 ANGLE = 3712.2349 DIHED = 5370.4841 1-4 NB = 1789.5045 1-4 EEL = 24357.3142 VDWAALS = 30096.4240 EELEC = -312367.9888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 258069.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195544.8828 EKtot = 49888.9353 EPtot = -245433.8182 BOND = 1404.4804 ANGLE = 3732.1970 DIHED = 5343.7783 1-4 NB = 1820.7153 1-4 EEL = 24325.1316 VDWAALS = 29884.3800 EELEC = -311944.5007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 258070.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195545.4144 EKtot = 49881.4159 EPtot = -245426.8302 BOND = 1377.8284 ANGLE = 3778.0832 DIHED = 5386.1498 1-4 NB = 1782.3635 1-4 EEL = 24320.5656 VDWAALS = 29724.3546 EELEC = -311796.1753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 258071.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -195543.3764 EKtot = 49765.6013 EPtot = -245308.9777 BOND = 1424.9727 ANGLE = 3776.5807 DIHED = 5353.6442 1-4 NB = 1774.8413 1-4 EEL = 24321.1489 VDWAALS = 30048.1790 EELEC = -312008.3444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 258072.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -195544.2165 EKtot = 50100.5891 EPtot = -245644.8056 BOND = 1397.1590 ANGLE = 3776.5043 DIHED = 5351.9169 1-4 NB = 1748.7079 1-4 EEL = 24314.0649 VDWAALS = 30045.1552 EELEC = -312278.3138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 258073.000 TEMP(K) = 300.87 PRESS = 0.0 Etot = -195544.1360 EKtot = 49612.5833 EPtot = -245156.7194 BOND = 1421.2091 ANGLE = 3721.0990 DIHED = 5396.0456 1-4 NB = 1769.5290 1-4 EEL = 24317.5984 VDWAALS = 29493.7899 EELEC = -311275.9905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 258074.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195544.6020 EKtot = 49900.6286 EPtot = -245445.2307 BOND = 1407.8463 ANGLE = 3734.7988 DIHED = 5418.8811 1-4 NB = 1767.6814 1-4 EEL = 24352.3296 VDWAALS = 29879.5127 EELEC = -312006.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 258075.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195542.7779 EKtot = 49984.8268 EPtot = -245527.6047 BOND = 1428.4491 ANGLE = 3660.8848 DIHED = 5374.0541 1-4 NB = 1794.2914 1-4 EEL = 24413.7582 VDWAALS = 30703.5564 EELEC = -312902.5987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 258076.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195543.3547 EKtot = 49803.5473 EPtot = -245346.9021 BOND = 1464.3399 ANGLE = 3698.9578 DIHED = 5427.8470 1-4 NB = 1767.5309 1-4 EEL = 24317.1775 VDWAALS = 29751.3846 EELEC = -311774.1397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 258077.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195546.1901 EKtot = 50140.8930 EPtot = -245687.0831 BOND = 1386.6232 ANGLE = 3734.9663 DIHED = 5372.6749 1-4 NB = 1789.4086 1-4 EEL = 24345.2469 VDWAALS = 30115.0884 EELEC = -312431.0914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 258078.000 TEMP(K) = 301.54 PRESS = 0.0 Etot = -195543.7013 EKtot = 49722.2224 EPtot = -245265.9237 BOND = 1434.5891 ANGLE = 3719.9112 DIHED = 5376.3186 1-4 NB = 1771.7455 1-4 EEL = 24312.6325 VDWAALS = 29961.2980 EELEC = -311842.4186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 258079.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195542.8980 EKtot = 49844.8617 EPtot = -245387.7597 BOND = 1367.3713 ANGLE = 3683.5804 DIHED = 5367.4185 1-4 NB = 1799.2004 1-4 EEL = 24379.9267 VDWAALS = 29593.8382 EELEC = -311579.0951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 258080.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195542.9267 EKtot = 49970.5205 EPtot = -245513.4471 BOND = 1423.8938 ANGLE = 3698.6956 DIHED = 5363.3367 1-4 NB = 1793.6991 1-4 EEL = 24311.8303 VDWAALS = 30145.5600 EELEC = -312250.4627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3288E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 258081.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -195544.1859 EKtot = 49971.9890 EPtot = -245516.1749 BOND = 1446.5041 ANGLE = 3690.9602 DIHED = 5427.1049 1-4 NB = 1790.6038 1-4 EEL = 24289.9453 VDWAALS = 30069.2539 EELEC = -312230.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 258082.000 TEMP(K) = 301.38 PRESS = 0.0 Etot = -195543.9035 EKtot = 49696.8255 EPtot = -245240.7289 BOND = 1380.8751 ANGLE = 3699.5573 DIHED = 5392.7914 1-4 NB = 1796.8155 1-4 EEL = 24366.9010 VDWAALS = 29856.7333 EELEC = -311734.4025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 258083.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195543.8461 EKtot = 49857.0634 EPtot = -245400.9095 BOND = 1405.0863 ANGLE = 3715.4423 DIHED = 5356.8256 1-4 NB = 1796.2246 1-4 EEL = 24352.3772 VDWAALS = 29640.0400 EELEC = -311666.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 258084.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -195544.8813 EKtot = 50170.0461 EPtot = -245714.9275 BOND = 1355.6246 ANGLE = 3738.4087 DIHED = 5340.5790 1-4 NB = 1783.0835 1-4 EEL = 24353.7381 VDWAALS = 29797.1278 EELEC = -312083.4892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 258085.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195544.3670 EKtot = 50048.7398 EPtot = -245593.1068 BOND = 1376.7733 ANGLE = 3730.9274 DIHED = 5397.5213 1-4 NB = 1806.2917 1-4 EEL = 24382.5509 VDWAALS = 29891.6360 EELEC = -312178.8073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 258086.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195543.0105 EKtot = 50027.3359 EPtot = -245570.3464 BOND = 1409.1190 ANGLE = 3686.7187 DIHED = 5392.7863 1-4 NB = 1789.6491 1-4 EEL = 24329.2336 VDWAALS = 29925.0497 EELEC = -312102.9028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 258087.000 TEMP(K) = 304.22 PRESS = 0.0 Etot = -195543.5450 EKtot = 50164.1350 EPtot = -245707.6800 BOND = 1365.1450 ANGLE = 3653.2824 DIHED = 5405.2726 1-4 NB = 1787.7913 1-4 EEL = 24392.3911 VDWAALS = 29768.7430 EELEC = -312080.3054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 258088.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195543.4244 EKtot = 49922.0480 EPtot = -245465.4723 BOND = 1407.4103 ANGLE = 3744.3942 DIHED = 5342.7222 1-4 NB = 1790.3832 1-4 EEL = 24314.7796 VDWAALS = 30437.7276 EELEC = -312502.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 258089.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195542.3703 EKtot = 49819.1624 EPtot = -245361.5327 BOND = 1365.1321 ANGLE = 3782.9403 DIHED = 5359.8177 1-4 NB = 1786.0083 1-4 EEL = 24352.0923 VDWAALS = 29549.0887 EELEC = -311556.6120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 258090.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195543.2936 EKtot = 49806.6742 EPtot = -245349.9678 BOND = 1364.3074 ANGLE = 3781.8448 DIHED = 5382.5102 1-4 NB = 1794.3336 1-4 EEL = 24331.9135 VDWAALS = 29900.9423 EELEC = -311905.8196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 258091.000 TEMP(K) = 301.55 PRESS = 0.0 Etot = -195543.0101 EKtot = 49724.9911 EPtot = -245268.0013 BOND = 1420.5530 ANGLE = 3662.4858 DIHED = 5403.9646 1-4 NB = 1795.0561 1-4 EEL = 24353.5459 VDWAALS = 29548.8316 EELEC = -311452.4383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3174E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 258092.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195543.6470 EKtot = 49825.8263 EPtot = -245369.4733 BOND = 1377.7206 ANGLE = 3720.6445 DIHED = 5378.3873 1-4 NB = 1801.6361 1-4 EEL = 24281.5321 VDWAALS = 29858.9656 EELEC = -311788.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 258093.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195542.8887 EKtot = 49964.3722 EPtot = -245507.2610 BOND = 1368.8242 ANGLE = 3696.6191 DIHED = 5402.0401 1-4 NB = 1810.5302 1-4 EEL = 24297.6932 VDWAALS = 29289.5804 EELEC = -311372.5481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 258094.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -195542.8673 EKtot = 49865.3402 EPtot = -245408.2075 BOND = 1391.5057 ANGLE = 3713.0797 DIHED = 5366.1441 1-4 NB = 1792.4723 1-4 EEL = 24346.5163 VDWAALS = 30166.9075 EELEC = -312184.8333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 258095.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195543.3632 EKtot = 49714.8383 EPtot = -245258.2015 BOND = 1420.3941 ANGLE = 3682.4085 DIHED = 5378.2965 1-4 NB = 1795.1103 1-4 EEL = 24306.0655 VDWAALS = 30248.0199 EELEC = -312088.4963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 258096.000 TEMP(K) = 302.10 PRESS = 0.0 Etot = -195543.4575 EKtot = 49815.3106 EPtot = -245358.7682 BOND = 1396.6076 ANGLE = 3752.6843 DIHED = 5362.4340 1-4 NB = 1796.9819 1-4 EEL = 24328.6719 VDWAALS = 30067.7627 EELEC = -312063.9105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 258097.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195544.1916 EKtot = 49961.0631 EPtot = -245505.2547 BOND = 1350.1520 ANGLE = 3715.5402 DIHED = 5360.1037 1-4 NB = 1823.4928 1-4 EEL = 24335.9265 VDWAALS = 30317.7563 EELEC = -312408.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 258098.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -195544.5455 EKtot = 49999.1167 EPtot = -245543.6622 BOND = 1447.0396 ANGLE = 3597.0854 DIHED = 5344.3031 1-4 NB = 1811.8187 1-4 EEL = 24351.0542 VDWAALS = 29915.2786 EELEC = -312010.2418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 258099.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195544.5251 EKtot = 50011.7359 EPtot = -245556.2611 BOND = 1384.0017 ANGLE = 3722.6040 DIHED = 5396.3425 1-4 NB = 1780.3743 1-4 EEL = 24426.6195 VDWAALS = 29751.0412 EELEC = -312017.2442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 258100.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195543.6187 EKtot = 49890.1268 EPtot = -245433.7455 BOND = 1381.9989 ANGLE = 3795.7397 DIHED = 5405.8824 1-4 NB = 1797.5721 1-4 EEL = 24405.0001 VDWAALS = 29887.0480 EELEC = -312106.9867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 258101.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195544.8352 EKtot = 49941.4424 EPtot = -245486.2776 BOND = 1388.0173 ANGLE = 3797.3669 DIHED = 5402.0715 1-4 NB = 1748.2209 1-4 EEL = 24289.3855 VDWAALS = 30316.6200 EELEC = -312427.9596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 258102.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195543.5835 EKtot = 49862.0420 EPtot = -245405.6255 BOND = 1392.1353 ANGLE = 3725.7642 DIHED = 5381.1166 1-4 NB = 1793.2225 1-4 EEL = 24306.6725 VDWAALS = 30024.9342 EELEC = -312029.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 258103.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195543.9954 EKtot = 49757.1468 EPtot = -245301.1422 BOND = 1469.5144 ANGLE = 3781.2220 DIHED = 5399.4447 1-4 NB = 1760.0728 1-4 EEL = 24376.3968 VDWAALS = 29966.1815 EELEC = -312053.9744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 258104.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195545.4639 EKtot = 50063.9876 EPtot = -245609.4514 BOND = 1377.4632 ANGLE = 3739.0457 DIHED = 5396.1720 1-4 NB = 1778.8191 1-4 EEL = 24308.3527 VDWAALS = 29512.8629 EELEC = -311722.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 258105.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195542.8744 EKtot = 49784.4433 EPtot = -245327.3177 BOND = 1437.0369 ANGLE = 3760.7419 DIHED = 5376.8823 1-4 NB = 1767.7319 1-4 EEL = 24328.6033 VDWAALS = 30021.2378 EELEC = -312019.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 258106.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195544.0925 EKtot = 50071.2506 EPtot = -245615.3431 BOND = 1363.2283 ANGLE = 3752.9883 DIHED = 5385.9767 1-4 NB = 1775.1123 1-4 EEL = 24295.9306 VDWAALS = 29919.8173 EELEC = -312108.3965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 258107.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -195543.9915 EKtot = 49841.4456 EPtot = -245385.4371 BOND = 1418.4877 ANGLE = 3681.1963 DIHED = 5359.6249 1-4 NB = 1793.0723 1-4 EEL = 24389.8607 VDWAALS = 29990.5426 EELEC = -312018.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 258108.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -195546.0192 EKtot = 49990.7950 EPtot = -245536.8142 BOND = 1360.4721 ANGLE = 3721.1031 DIHED = 5436.0900 1-4 NB = 1781.3882 1-4 EEL = 24318.1471 VDWAALS = 30157.7714 EELEC = -312311.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 258109.000 TEMP(K) = 304.21 PRESS = 0.0 Etot = -195546.7332 EKtot = 50163.2887 EPtot = -245710.0219 BOND = 1401.6143 ANGLE = 3663.8540 DIHED = 5378.6250 1-4 NB = 1762.7212 1-4 EEL = 24318.3767 VDWAALS = 30299.2838 EELEC = -312534.4969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 258110.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195544.2118 EKtot = 49981.8273 EPtot = -245526.0391 BOND = 1440.8957 ANGLE = 3702.4950 DIHED = 5409.7664 1-4 NB = 1761.7898 1-4 EEL = 24306.1236 VDWAALS = 29667.2430 EELEC = -311814.3526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 258111.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -195543.7679 EKtot = 49825.1798 EPtot = -245368.9477 BOND = 1417.2803 ANGLE = 3713.8375 DIHED = 5382.5910 1-4 NB = 1772.9846 1-4 EEL = 24356.7295 VDWAALS = 29740.5927 EELEC = -311752.9633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 258112.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195543.4530 EKtot = 50014.7422 EPtot = -245558.1953 BOND = 1441.3751 ANGLE = 3780.1777 DIHED = 5381.5107 1-4 NB = 1781.2516 1-4 EEL = 24333.3302 VDWAALS = 30104.5858 EELEC = -312380.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 258113.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -195544.7531 EKtot = 49855.4487 EPtot = -245400.2018 BOND = 1416.3561 ANGLE = 3656.2422 DIHED = 5400.9615 1-4 NB = 1782.4861 1-4 EEL = 24328.5384 VDWAALS = 29968.1136 EELEC = -311952.8997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 258114.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195544.4379 EKtot = 49963.1271 EPtot = -245507.5650 BOND = 1451.1884 ANGLE = 3736.4604 DIHED = 5387.7422 1-4 NB = 1787.4941 1-4 EEL = 24410.0316 VDWAALS = 29777.8650 EELEC = -312058.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 258115.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195544.4096 EKtot = 49769.6585 EPtot = -245314.0682 BOND = 1410.6185 ANGLE = 3695.5044 DIHED = 5353.2009 1-4 NB = 1793.9468 1-4 EEL = 24326.8845 VDWAALS = 30143.3645 EELEC = -312037.5878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 258116.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195545.8511 EKtot = 49937.8628 EPtot = -245483.7138 BOND = 1416.3256 ANGLE = 3738.8686 DIHED = 5424.1931 1-4 NB = 1815.4752 1-4 EEL = 24356.3918 VDWAALS = 29547.5830 EELEC = -311782.5511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 258117.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195545.4570 EKtot = 49973.8308 EPtot = -245519.2878 BOND = 1386.8079 ANGLE = 3685.6314 DIHED = 5364.3657 1-4 NB = 1802.3530 1-4 EEL = 24360.4180 VDWAALS = 29677.8042 EELEC = -311796.6679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 258118.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195545.3698 EKtot = 49966.3159 EPtot = -245511.6857 BOND = 1402.7187 ANGLE = 3687.3534 DIHED = 5388.0322 1-4 NB = 1805.9490 1-4 EEL = 24365.5592 VDWAALS = 30511.5153 EELEC = -312672.8135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 258119.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195544.5371 EKtot = 49844.7973 EPtot = -245389.3343 BOND = 1424.5445 ANGLE = 3750.5489 DIHED = 5406.4560 1-4 NB = 1791.1101 1-4 EEL = 24359.9139 VDWAALS = 30170.6986 EELEC = -312292.6063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 258120.000 TEMP(K) = 301.90 PRESS = 0.0 Etot = -195545.2784 EKtot = 49781.4709 EPtot = -245326.7493 BOND = 1407.7507 ANGLE = 3744.6638 DIHED = 5337.0654 1-4 NB = 1796.9338 1-4 EEL = 24327.9282 VDWAALS = 29731.4918 EELEC = -311672.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 258121.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195544.3363 EKtot = 50021.9465 EPtot = -245566.2828 BOND = 1368.4289 ANGLE = 3680.4702 DIHED = 5406.4419 1-4 NB = 1806.7685 1-4 EEL = 24374.4270 VDWAALS = 30163.5437 EELEC = -312366.3629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 258122.000 TEMP(K) = 301.33 PRESS = 0.0 Etot = -195543.8298 EKtot = 49687.3796 EPtot = -245231.2093 BOND = 1451.5929 ANGLE = 3705.0518 DIHED = 5398.5533 1-4 NB = 1785.0764 1-4 EEL = 24336.5897 VDWAALS = 30076.9197 EELEC = -311984.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 258123.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195544.6171 EKtot = 49834.5843 EPtot = -245379.2014 BOND = 1403.6218 ANGLE = 3678.6712 DIHED = 5398.0051 1-4 NB = 1770.5700 1-4 EEL = 24311.8887 VDWAALS = 29806.7718 EELEC = -311748.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 258124.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -195543.7714 EKtot = 49981.0756 EPtot = -245524.8470 BOND = 1424.9466 ANGLE = 3706.7248 DIHED = 5395.9166 1-4 NB = 1757.9613 1-4 EEL = 24295.4460 VDWAALS = 30291.4444 EELEC = -312397.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 258125.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -195543.8572 EKtot = 49945.2180 EPtot = -245489.0752 BOND = 1351.1069 ANGLE = 3815.6297 DIHED = 5378.2786 1-4 NB = 1822.1171 1-4 EEL = 24379.7258 VDWAALS = 30062.9965 EELEC = -312298.9298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 258126.000 TEMP(K) = 301.48 PRESS = 0.0 Etot = -195542.9455 EKtot = 49713.0720 EPtot = -245256.0175 BOND = 1406.5250 ANGLE = 3790.7131 DIHED = 5389.1036 1-4 NB = 1810.4326 1-4 EEL = 24315.5960 VDWAALS = 30211.5977 EELEC = -312179.9856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 258127.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195543.4900 EKtot = 49860.2226 EPtot = -245403.7126 BOND = 1487.1394 ANGLE = 3795.2211 DIHED = 5360.6389 1-4 NB = 1787.7741 1-4 EEL = 24280.7650 VDWAALS = 29935.6221 EELEC = -312050.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 258128.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195545.5154 EKtot = 50127.9408 EPtot = -245673.4562 BOND = 1372.9843 ANGLE = 3785.8564 DIHED = 5364.6358 1-4 NB = 1797.8144 1-4 EEL = 24360.2504 VDWAALS = 29789.7262 EELEC = -312144.7238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 258129.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -195545.6801 EKtot = 50022.8833 EPtot = -245568.5633 BOND = 1461.7066 ANGLE = 3714.9136 DIHED = 5426.7129 1-4 NB = 1785.9603 1-4 EEL = 24358.5618 VDWAALS = 29588.5004 EELEC = -311904.9189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 258130.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195545.0176 EKtot = 49858.7628 EPtot = -245403.7804 BOND = 1398.6047 ANGLE = 3781.2729 DIHED = 5410.8030 1-4 NB = 1792.5901 1-4 EEL = 24309.9901 VDWAALS = 29679.2682 EELEC = -311776.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 258131.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195544.6773 EKtot = 50115.0099 EPtot = -245659.6872 BOND = 1424.5726 ANGLE = 3805.9460 DIHED = 5407.8103 1-4 NB = 1793.8523 1-4 EEL = 24342.9161 VDWAALS = 30283.4225 EELEC = -312718.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 258132.000 TEMP(K) = 301.19 PRESS = 0.0 Etot = -195544.6850 EKtot = 49664.7994 EPtot = -245209.4844 BOND = 1389.0199 ANGLE = 3755.6491 DIHED = 5403.1635 1-4 NB = 1804.7373 1-4 EEL = 24348.1124 VDWAALS = 30268.7753 EELEC = -312178.9419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 258133.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195543.8888 EKtot = 49852.1160 EPtot = -245396.0048 BOND = 1366.5231 ANGLE = 3859.5291 DIHED = 5353.1619 1-4 NB = 1796.5794 1-4 EEL = 24321.9025 VDWAALS = 29997.9604 EELEC = -312091.6612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 258134.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -195544.6586 EKtot = 50011.8218 EPtot = -245556.4805 BOND = 1428.7083 ANGLE = 3722.7371 DIHED = 5361.0172 1-4 NB = 1752.1059 1-4 EEL = 24319.2204 VDWAALS = 29998.6475 EELEC = -312138.9169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 258135.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195543.9199 EKtot = 49823.0154 EPtot = -245366.9353 BOND = 1350.1131 ANGLE = 3792.3283 DIHED = 5357.0728 1-4 NB = 1838.1317 1-4 EEL = 24374.1083 VDWAALS = 29799.7277 EELEC = -311878.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 258136.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -195544.2363 EKtot = 49884.5826 EPtot = -245428.8189 BOND = 1408.0055 ANGLE = 3732.9020 DIHED = 5383.4319 1-4 NB = 1772.2301 1-4 EEL = 24308.1199 VDWAALS = 30215.7627 EELEC = -312249.2710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 258137.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195546.3281 EKtot = 50079.1010 EPtot = -245625.4292 BOND = 1340.8324 ANGLE = 3767.5432 DIHED = 5385.6527 1-4 NB = 1769.8707 1-4 EEL = 24371.8523 VDWAALS = 29873.0134 EELEC = -312134.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 258138.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195544.6574 EKtot = 49979.6702 EPtot = -245524.3275 BOND = 1339.3150 ANGLE = 3719.6486 DIHED = 5370.3480 1-4 NB = 1812.3714 1-4 EEL = 24411.6719 VDWAALS = 29822.4909 EELEC = -312000.1734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 258139.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195543.9150 EKtot = 49939.6192 EPtot = -245483.5342 BOND = 1376.1765 ANGLE = 3696.3433 DIHED = 5362.7308 1-4 NB = 1793.5911 1-4 EEL = 24364.6858 VDWAALS = 29813.1615 EELEC = -311890.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7279E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 258140.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -195544.7575 EKtot = 50019.7845 EPtot = -245564.5420 BOND = 1388.2939 ANGLE = 3764.9031 DIHED = 5421.3486 1-4 NB = 1794.0737 1-4 EEL = 24321.7379 VDWAALS = 30345.2072 EELEC = -312600.1063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 258141.000 TEMP(K) = 300.93 PRESS = 0.0 Etot = -195545.9085 EKtot = 49622.1554 EPtot = -245168.0639 BOND = 1430.1432 ANGLE = 3767.7599 DIHED = 5340.0528 1-4 NB = 1801.0876 1-4 EEL = 24308.0316 VDWAALS = 29728.4589 EELEC = -311543.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 258142.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195545.2109 EKtot = 49786.0717 EPtot = -245331.2826 BOND = 1389.4612 ANGLE = 3746.1810 DIHED = 5405.2050 1-4 NB = 1806.4544 1-4 EEL = 24328.9857 VDWAALS = 29814.6353 EELEC = -311822.2052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 258143.000 TEMP(K) = 301.65 PRESS = 0.0 Etot = -195545.8728 EKtot = 49741.2859 EPtot = -245287.1587 BOND = 1440.2117 ANGLE = 3701.8285 DIHED = 5397.4459 1-4 NB = 1783.7607 1-4 EEL = 24377.4312 VDWAALS = 29892.7193 EELEC = -311880.5559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 258144.000 TEMP(K) = 304.70 PRESS = 0.0 Etot = -195546.7307 EKtot = 50244.0622 EPtot = -245790.7929 BOND = 1365.7543 ANGLE = 3655.6376 DIHED = 5373.2050 1-4 NB = 1814.5245 1-4 EEL = 24329.7030 VDWAALS = 30371.3390 EELEC = -312700.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 258145.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195546.0791 EKtot = 50107.3031 EPtot = -245653.3822 BOND = 1431.2650 ANGLE = 3673.1268 DIHED = 5397.6211 1-4 NB = 1777.7449 1-4 EEL = 24333.6919 VDWAALS = 29866.3102 EELEC = -312133.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 258146.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195546.8078 EKtot = 50112.0119 EPtot = -245658.8197 BOND = 1373.4684 ANGLE = 3654.9368 DIHED = 5391.2439 1-4 NB = 1797.9934 1-4 EEL = 24368.4118 VDWAALS = 30225.2084 EELEC = -312470.0823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 258147.000 TEMP(K) = 301.82 PRESS = 0.0 Etot = -195544.6538 EKtot = 49768.1629 EPtot = -245312.8167 BOND = 1396.9530 ANGLE = 3701.2828 DIHED = 5387.5494 1-4 NB = 1824.3508 1-4 EEL = 24458.4951 VDWAALS = 29699.3787 EELEC = -311780.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 258148.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195544.1878 EKtot = 49904.9069 EPtot = -245449.0947 BOND = 1397.6623 ANGLE = 3637.5405 DIHED = 5398.8851 1-4 NB = 1815.6918 1-4 EEL = 24417.6687 VDWAALS = 29975.5175 EELEC = -312092.0607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 258149.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195544.2254 EKtot = 49794.1474 EPtot = -245338.3728 BOND = 1368.7784 ANGLE = 3695.0057 DIHED = 5374.7321 1-4 NB = 1810.9994 1-4 EEL = 24303.2090 VDWAALS = 29647.8075 EELEC = -311538.9049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 258150.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195543.4572 EKtot = 49916.4710 EPtot = -245459.9283 BOND = 1417.2642 ANGLE = 3702.3514 DIHED = 5385.1798 1-4 NB = 1794.6239 1-4 EEL = 24295.6060 VDWAALS = 29355.0647 EELEC = -311410.0183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 258151.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195544.8862 EKtot = 49979.2229 EPtot = -245524.1092 BOND = 1369.5150 ANGLE = 3746.6961 DIHED = 5391.2192 1-4 NB = 1774.4833 1-4 EEL = 24378.5847 VDWAALS = 29622.2900 EELEC = -311806.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 258152.000 TEMP(K) = 301.94 PRESS = 0.0 Etot = -195545.2604 EKtot = 49788.5030 EPtot = -245333.7634 BOND = 1414.2565 ANGLE = 3660.4146 DIHED = 5326.7825 1-4 NB = 1792.0112 1-4 EEL = 24390.3443 VDWAALS = 29838.6310 EELEC = -311756.2035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 258153.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -195545.2604 EKtot = 50039.3582 EPtot = -245584.6186 BOND = 1360.9627 ANGLE = 3687.7067 DIHED = 5354.4042 1-4 NB = 1815.1204 1-4 EEL = 24349.6158 VDWAALS = 29874.3672 EELEC = -312026.7957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 258154.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195543.0619 EKtot = 50115.5488 EPtot = -245658.6107 BOND = 1358.1706 ANGLE = 3690.1928 DIHED = 5413.0630 1-4 NB = 1763.2700 1-4 EEL = 24321.1195 VDWAALS = 29957.5186 EELEC = -312161.9451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 258155.000 TEMP(K) = 301.75 PRESS = 0.0 Etot = -195544.0013 EKtot = 49757.3377 EPtot = -245301.3390 BOND = 1404.3583 ANGLE = 3669.3374 DIHED = 5364.6418 1-4 NB = 1802.3440 1-4 EEL = 24316.6908 VDWAALS = 29972.6879 EELEC = -311831.3993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 258156.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195544.3337 EKtot = 49835.6722 EPtot = -245380.0060 BOND = 1420.5839 ANGLE = 3710.1497 DIHED = 5384.0709 1-4 NB = 1789.0574 1-4 EEL = 24408.7097 VDWAALS = 30043.3292 EELEC = -312135.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 258157.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195545.5576 EKtot = 50075.6105 EPtot = -245621.1681 BOND = 1423.3185 ANGLE = 3610.6888 DIHED = 5386.2536 1-4 NB = 1786.6438 1-4 EEL = 24386.1178 VDWAALS = 30036.6464 EELEC = -312250.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 258158.000 TEMP(K) = 301.52 PRESS = 0.0 Etot = -195544.5692 EKtot = 49719.6602 EPtot = -245264.2294 BOND = 1359.3541 ANGLE = 3659.4848 DIHED = 5391.0714 1-4 NB = 1772.4691 1-4 EEL = 24337.1879 VDWAALS = 29603.3055 EELEC = -311387.1022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 258159.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195543.6494 EKtot = 49903.7438 EPtot = -245447.3932 BOND = 1389.9230 ANGLE = 3722.1900 DIHED = 5427.3064 1-4 NB = 1778.1864 1-4 EEL = 24305.3023 VDWAALS = 30051.9688 EELEC = -312122.2700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 258160.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -195543.8455 EKtot = 50146.3379 EPtot = -245690.1834 BOND = 1383.1738 ANGLE = 3737.3219 DIHED = 5393.7963 1-4 NB = 1752.7925 1-4 EEL = 24284.5071 VDWAALS = 30012.3377 EELEC = -312254.1126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 258161.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -195544.1214 EKtot = 49804.0063 EPtot = -245348.1278 BOND = 1416.6740 ANGLE = 3702.5132 DIHED = 5372.6376 1-4 NB = 1739.4464 1-4 EEL = 24274.7371 VDWAALS = 30116.1366 EELEC = -311970.2727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 258162.000 TEMP(K) = 300.37 PRESS = 0.0 Etot = -195544.9756 EKtot = 49529.6881 EPtot = -245074.6637 BOND = 1354.2545 ANGLE = 3732.3225 DIHED = 5437.1522 1-4 NB = 1802.6537 1-4 EEL = 24286.9142 VDWAALS = 29815.3961 EELEC = -311503.3570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 258163.000 TEMP(K) = 304.02 PRESS = 0.0 Etot = -195544.5502 EKtot = 50131.7585 EPtot = -245676.3086 BOND = 1361.7832 ANGLE = 3720.9392 DIHED = 5388.3116 1-4 NB = 1797.8562 1-4 EEL = 24371.1746 VDWAALS = 29506.6050 EELEC = -311822.9784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 258164.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -195544.4834 EKtot = 50107.5205 EPtot = -245652.0039 BOND = 1383.7850 ANGLE = 3663.2717 DIHED = 5440.0328 1-4 NB = 1811.7048 1-4 EEL = 24399.6221 VDWAALS = 29890.5798 EELEC = -312241.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 258165.000 TEMP(K) = 301.88 PRESS = 0.0 Etot = -195544.3686 EKtot = 49778.2705 EPtot = -245322.6391 BOND = 1357.8711 ANGLE = 3652.1026 DIHED = 5374.9405 1-4 NB = 1806.0876 1-4 EEL = 24374.0975 VDWAALS = 30081.4446 EELEC = -311969.1830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 258166.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195544.9347 EKtot = 49797.8826 EPtot = -245342.8173 BOND = 1385.5411 ANGLE = 3620.8734 DIHED = 5376.4945 1-4 NB = 1786.1812 1-4 EEL = 24354.3556 VDWAALS = 29506.9232 EELEC = -311373.1863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 258167.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -195543.9751 EKtot = 50185.9215 EPtot = -245729.8966 BOND = 1452.6070 ANGLE = 3606.4686 DIHED = 5328.5159 1-4 NB = 1773.5054 1-4 EEL = 24372.8828 VDWAALS = 29874.0158 EELEC = -312137.8920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 258168.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195544.5379 EKtot = 49965.7224 EPtot = -245510.2603 BOND = 1379.7778 ANGLE = 3709.1961 DIHED = 5352.3246 1-4 NB = 1782.5878 1-4 EEL = 24367.8663 VDWAALS = 29700.2279 EELEC = -311802.2409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 258169.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195544.4365 EKtot = 49860.6377 EPtot = -245405.0741 BOND = 1390.5366 ANGLE = 3706.5061 DIHED = 5388.7966 1-4 NB = 1775.3185 1-4 EEL = 24294.4836 VDWAALS = 30064.2642 EELEC = -312024.9797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 258170.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -195544.7523 EKtot = 49924.6841 EPtot = -245469.4364 BOND = 1389.2872 ANGLE = 3678.9314 DIHED = 5356.6340 1-4 NB = 1804.3967 1-4 EEL = 24399.3743 VDWAALS = 30106.0729 EELEC = -312204.1330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 258171.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -195546.9212 EKtot = 50002.8072 EPtot = -245549.7284 BOND = 1338.7713 ANGLE = 3704.8306 DIHED = 5385.2088 1-4 NB = 1800.5242 1-4 EEL = 24376.0179 VDWAALS = 29889.4237 EELEC = -312044.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 258172.000 TEMP(K) = 304.30 PRESS = 0.0 Etot = -195545.4071 EKtot = 50177.8339 EPtot = -245723.2410 BOND = 1369.2908 ANGLE = 3698.6778 DIHED = 5359.2922 1-4 NB = 1776.1965 1-4 EEL = 24285.1840 VDWAALS = 29960.4470 EELEC = -312172.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 258173.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195544.2073 EKtot = 49810.1418 EPtot = -245354.3492 BOND = 1409.3001 ANGLE = 3749.8725 DIHED = 5361.5587 1-4 NB = 1784.0682 1-4 EEL = 24287.2017 VDWAALS = 29877.2888 EELEC = -311823.6392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 258174.000 TEMP(K) = 304.35 PRESS = 0.0 Etot = -195544.1150 EKtot = 50186.8981 EPtot = -245731.0131 BOND = 1363.5575 ANGLE = 3731.9541 DIHED = 5385.4776 1-4 NB = 1783.7611 1-4 EEL = 24335.2421 VDWAALS = 29930.4716 EELEC = -312261.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 258175.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195543.9361 EKtot = 49731.4789 EPtot = -245275.4150 BOND = 1376.9376 ANGLE = 3731.9230 DIHED = 5365.9756 1-4 NB = 1822.7680 1-4 EEL = 24402.6948 VDWAALS = 29943.1231 EELEC = -311918.8372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 258176.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195548.1165 EKtot = 50075.4582 EPtot = -245623.5746 BOND = 1383.0921 ANGLE = 3653.1044 DIHED = 5351.1147 1-4 NB = 1815.1776 1-4 EEL = 24401.6511 VDWAALS = 29607.2393 EELEC = -311834.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 258177.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195544.0139 EKtot = 49900.7831 EPtot = -245444.7970 BOND = 1396.0331 ANGLE = 3730.9934 DIHED = 5382.5785 1-4 NB = 1778.7734 1-4 EEL = 24337.2632 VDWAALS = 29713.2404 EELEC = -311783.6790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 258178.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -195544.1298 EKtot = 50097.8078 EPtot = -245641.9375 BOND = 1402.4785 ANGLE = 3763.0124 DIHED = 5388.9736 1-4 NB = 1794.4229 1-4 EEL = 24317.0270 VDWAALS = 30049.2905 EELEC = -312357.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 258179.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -195543.7982 EKtot = 50004.4419 EPtot = -245548.2401 BOND = 1419.7504 ANGLE = 3790.3905 DIHED = 5370.6660 1-4 NB = 1754.0260 1-4 EEL = 24369.6452 VDWAALS = 30120.2938 EELEC = -312373.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 258180.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195545.6349 EKtot = 50048.8773 EPtot = -245594.5121 BOND = 1390.6803 ANGLE = 3757.5567 DIHED = 5409.9143 1-4 NB = 1803.2211 1-4 EEL = 24312.6249 VDWAALS = 29689.4254 EELEC = -311957.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 258181.000 TEMP(K) = 304.54 PRESS = 0.0 Etot = -195545.8001 EKtot = 50217.6984 EPtot = -245763.4985 BOND = 1384.2912 ANGLE = 3671.0095 DIHED = 5418.3621 1-4 NB = 1783.8527 1-4 EEL = 24322.4100 VDWAALS = 30139.2059 EELEC = -312482.6299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 258182.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195545.4206 EKtot = 49989.4182 EPtot = -245534.8389 BOND = 1379.3460 ANGLE = 3674.7846 DIHED = 5427.3298 1-4 NB = 1795.8718 1-4 EEL = 24401.4044 VDWAALS = 30132.7032 EELEC = -312346.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 258183.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195544.8766 EKtot = 49963.8951 EPtot = -245508.7717 BOND = 1402.2974 ANGLE = 3590.6652 DIHED = 5366.0454 1-4 NB = 1798.3140 1-4 EEL = 24335.8628 VDWAALS = 29985.8383 EELEC = -311987.7948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 258184.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -195545.0088 EKtot = 50062.5405 EPtot = -245607.5493 BOND = 1357.2107 ANGLE = 3780.3041 DIHED = 5372.4015 1-4 NB = 1772.1498 1-4 EEL = 24322.5900 VDWAALS = 29647.8734 EELEC = -311860.0789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 258185.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195545.3031 EKtot = 49903.5302 EPtot = -245448.8333 BOND = 1400.0196 ANGLE = 3737.5933 DIHED = 5354.8878 1-4 NB = 1781.0147 1-4 EEL = 24333.0726 VDWAALS = 29942.1252 EELEC = -311997.5464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 258186.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -195545.1667 EKtot = 49866.4913 EPtot = -245411.6580 BOND = 1367.0963 ANGLE = 3742.1766 DIHED = 5442.8461 1-4 NB = 1802.0717 1-4 EEL = 24323.0506 VDWAALS = 30257.3159 EELEC = -312346.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 258187.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -195545.2253 EKtot = 49890.9891 EPtot = -245436.2144 BOND = 1437.7669 ANGLE = 3713.0614 DIHED = 5394.1267 1-4 NB = 1820.5080 1-4 EEL = 24381.7157 VDWAALS = 30009.1292 EELEC = -312192.5224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 258188.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195544.1759 EKtot = 49936.6645 EPtot = -245480.8404 BOND = 1387.0231 ANGLE = 3670.7898 DIHED = 5419.2437 1-4 NB = 1788.6744 1-4 EEL = 24389.6572 VDWAALS = 29955.8257 EELEC = -312092.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 258189.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195545.0207 EKtot = 49932.1791 EPtot = -245477.1998 BOND = 1387.8784 ANGLE = 3686.0499 DIHED = 5415.4900 1-4 NB = 1788.8089 1-4 EEL = 24335.7831 VDWAALS = 29869.4100 EELEC = -311960.6200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 258190.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195544.6872 EKtot = 49798.5647 EPtot = -245343.2519 BOND = 1441.7352 ANGLE = 3739.3478 DIHED = 5396.6375 1-4 NB = 1780.5492 1-4 EEL = 24391.5080 VDWAALS = 29486.8152 EELEC = -311579.8448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 258191.000 TEMP(K) = 304.32 PRESS = 0.0 Etot = -195546.6266 EKtot = 50180.8071 EPtot = -245727.4337 BOND = 1392.4720 ANGLE = 3695.7259 DIHED = 5364.6586 1-4 NB = 1809.9164 1-4 EEL = 24339.4635 VDWAALS = 30182.9133 EELEC = -312512.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 258192.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -195545.8472 EKtot = 50012.7563 EPtot = -245558.6035 BOND = 1385.5063 ANGLE = 3752.2970 DIHED = 5396.7297 1-4 NB = 1806.9034 1-4 EEL = 24384.0704 VDWAALS = 29820.9121 EELEC = -312105.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 258193.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -195545.8763 EKtot = 50034.1977 EPtot = -245580.0740 BOND = 1380.8340 ANGLE = 3688.3638 DIHED = 5420.9895 1-4 NB = 1811.7071 1-4 EEL = 24354.5242 VDWAALS = 30276.4802 EELEC = -312512.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 258194.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195546.1123 EKtot = 49775.9959 EPtot = -245322.1082 BOND = 1368.8081 ANGLE = 3717.2300 DIHED = 5447.7791 1-4 NB = 1820.4987 1-4 EEL = 24441.6383 VDWAALS = 30276.4501 EELEC = -312394.5126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 258195.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195546.4795 EKtot = 49785.9474 EPtot = -245332.4268 BOND = 1418.4265 ANGLE = 3699.8040 DIHED = 5423.1686 1-4 NB = 1808.5835 1-4 EEL = 24332.4738 VDWAALS = 30364.0437 EELEC = -312378.9270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 258196.000 TEMP(K) = 304.91 PRESS = 0.0 Etot = -195546.6402 EKtot = 50278.5061 EPtot = -245825.1463 BOND = 1409.0006 ANGLE = 3715.5026 DIHED = 5353.2304 1-4 NB = 1791.7076 1-4 EEL = 24377.0436 VDWAALS = 29748.3927 EELEC = -312220.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 258197.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -195546.1295 EKtot = 50078.8562 EPtot = -245624.9857 BOND = 1454.4947 ANGLE = 3703.9837 DIHED = 5387.5225 1-4 NB = 1805.9024 1-4 EEL = 24285.9350 VDWAALS = 29518.2032 EELEC = -311781.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 258198.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -195545.6309 EKtot = 50087.3637 EPtot = -245632.9946 BOND = 1437.2542 ANGLE = 3692.2846 DIHED = 5384.4121 1-4 NB = 1775.5005 1-4 EEL = 24294.3576 VDWAALS = 29901.8187 EELEC = -312118.6223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 258199.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195545.4739 EKtot = 49833.4489 EPtot = -245378.9228 BOND = 1401.3599 ANGLE = 3750.5664 DIHED = 5409.1571 1-4 NB = 1787.9184 1-4 EEL = 24334.3060 VDWAALS = 30019.9574 EELEC = -312082.1880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 258200.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -195545.6140 EKtot = 49822.8073 EPtot = -245368.4213 BOND = 1398.8623 ANGLE = 3750.7197 DIHED = 5356.1797 1-4 NB = 1797.8594 1-4 EEL = 24289.6447 VDWAALS = 30338.0570 EELEC = -312299.7441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 258201.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -195544.6923 EKtot = 49897.6348 EPtot = -245442.3272 BOND = 1417.4517 ANGLE = 3741.8795 DIHED = 5391.3981 1-4 NB = 1808.0421 1-4 EEL = 24293.2553 VDWAALS = 30212.4147 EELEC = -312306.7685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 258202.000 TEMP(K) = 301.69 PRESS = 0.0 Etot = -195545.4090 EKtot = 49747.8115 EPtot = -245293.2205 BOND = 1409.1744 ANGLE = 3800.5844 DIHED = 5404.1152 1-4 NB = 1785.2968 1-4 EEL = 24270.2113 VDWAALS = 29489.8546 EELEC = -311452.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 258203.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195546.8726 EKtot = 49885.8220 EPtot = -245432.6946 BOND = 1336.4344 ANGLE = 3762.6652 DIHED = 5375.6801 1-4 NB = 1796.1031 1-4 EEL = 24349.9526 VDWAALS = 29611.6306 EELEC = -311665.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 258204.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195546.0892 EKtot = 50072.9029 EPtot = -245618.9920 BOND = 1388.1778 ANGLE = 3678.7500 DIHED = 5377.1590 1-4 NB = 1796.9972 1-4 EEL = 24350.2532 VDWAALS = 30364.7493 EELEC = -312575.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 258205.000 TEMP(K) = 301.49 PRESS = 0.0 Etot = -195543.8540 EKtot = 49714.1112 EPtot = -245257.9652 BOND = 1422.5355 ANGLE = 3788.4074 DIHED = 5388.7580 1-4 NB = 1755.4208 1-4 EEL = 24402.2307 VDWAALS = 30137.7606 EELEC = -312153.0783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 258206.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195544.5356 EKtot = 49979.0331 EPtot = -245523.5687 BOND = 1399.0948 ANGLE = 3792.5731 DIHED = 5412.4547 1-4 NB = 1763.4819 1-4 EEL = 24320.1068 VDWAALS = 29996.7794 EELEC = -312208.0593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 258207.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -195546.1415 EKtot = 50032.3133 EPtot = -245578.4548 BOND = 1402.4939 ANGLE = 3678.1926 DIHED = 5414.7302 1-4 NB = 1780.4362 1-4 EEL = 24370.2282 VDWAALS = 30193.0643 EELEC = -312417.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 258208.000 TEMP(K) = 301.91 PRESS = 0.0 Etot = -195545.6671 EKtot = 49783.1394 EPtot = -245328.8064 BOND = 1402.4306 ANGLE = 3695.2124 DIHED = 5421.6399 1-4 NB = 1807.6635 1-4 EEL = 24366.6447 VDWAALS = 29863.2518 EELEC = -311885.6493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 258209.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195546.4560 EKtot = 49920.8059 EPtot = -245467.2619 BOND = 1338.7083 ANGLE = 3773.5797 DIHED = 5407.3881 1-4 NB = 1780.3032 1-4 EEL = 24405.4053 VDWAALS = 29775.8538 EELEC = -311948.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 258210.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195544.8856 EKtot = 49974.7774 EPtot = -245519.6631 BOND = 1385.0062 ANGLE = 3794.1971 DIHED = 5409.6475 1-4 NB = 1814.0856 1-4 EEL = 24345.7221 VDWAALS = 29687.9079 EELEC = -311956.2295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 258211.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195544.5971 EKtot = 50042.0666 EPtot = -245586.6638 BOND = 1428.1576 ANGLE = 3730.0533 DIHED = 5394.0671 1-4 NB = 1777.8720 1-4 EEL = 24377.8494 VDWAALS = 30017.0626 EELEC = -312311.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 258212.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -195545.3042 EKtot = 49922.8754 EPtot = -245468.1795 BOND = 1400.1518 ANGLE = 3713.2597 DIHED = 5408.1841 1-4 NB = 1777.3099 1-4 EEL = 24373.1733 VDWAALS = 29798.8180 EELEC = -311939.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 258213.000 TEMP(K) = 303.88 PRESS = 0.0 Etot = -195546.5345 EKtot = 50108.9980 EPtot = -245655.5325 BOND = 1381.5910 ANGLE = 3635.6500 DIHED = 5407.3976 1-4 NB = 1783.4817 1-4 EEL = 24386.9324 VDWAALS = 29764.8199 EELEC = -312015.4053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 258214.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -195543.9331 EKtot = 50094.8517 EPtot = -245638.7849 BOND = 1382.6622 ANGLE = 3780.1148 DIHED = 5416.7084 1-4 NB = 1802.1301 1-4 EEL = 24347.9524 VDWAALS = 29991.3547 EELEC = -312359.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 258215.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195546.6473 EKtot = 50047.2491 EPtot = -245593.8964 BOND = 1362.0113 ANGLE = 3665.6272 DIHED = 5412.5814 1-4 NB = 1788.5128 1-4 EEL = 24378.8600 VDWAALS = 30016.8171 EELEC = -312218.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 258216.000 TEMP(K) = 304.58 PRESS = 0.0 Etot = -195544.4670 EKtot = 50224.5624 EPtot = -245769.0294 BOND = 1418.9182 ANGLE = 3715.4449 DIHED = 5405.9790 1-4 NB = 1771.1305 1-4 EEL = 24362.7002 VDWAALS = 30208.5191 EELEC = -312651.7212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 258217.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -195545.8880 EKtot = 50018.0562 EPtot = -245563.9442 BOND = 1425.2438 ANGLE = 3738.0646 DIHED = 5370.6161 1-4 NB = 1782.4165 1-4 EEL = 24374.0950 VDWAALS = 29908.8788 EELEC = -312163.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 258218.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195543.9997 EKtot = 49925.5237 EPtot = -245469.5235 BOND = 1426.2223 ANGLE = 3687.0938 DIHED = 5431.7731 1-4 NB = 1776.4266 1-4 EEL = 24372.2332 VDWAALS = 30143.2917 EELEC = -312306.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 258219.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -195544.8106 EKtot = 49952.8766 EPtot = -245497.6872 BOND = 1407.8427 ANGLE = 3754.5977 DIHED = 5382.7537 1-4 NB = 1792.4814 1-4 EEL = 24315.8243 VDWAALS = 30147.5745 EELEC = -312298.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 258220.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -195545.1834 EKtot = 49859.4627 EPtot = -245404.6461 BOND = 1409.5948 ANGLE = 3699.0868 DIHED = 5383.4190 1-4 NB = 1772.2224 1-4 EEL = 24427.0035 VDWAALS = 29747.8673 EELEC = -311843.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 258221.000 TEMP(K) = 304.24 PRESS = 0.0 Etot = -195546.2102 EKtot = 50167.6961 EPtot = -245713.9062 BOND = 1399.5806 ANGLE = 3682.8127 DIHED = 5345.7305 1-4 NB = 1778.3578 1-4 EEL = 24363.4083 VDWAALS = 29645.1563 EELEC = -311928.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 258222.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -195545.7597 EKtot = 49754.2244 EPtot = -245299.9841 BOND = 1421.5111 ANGLE = 3752.0978 DIHED = 5440.3016 1-4 NB = 1793.7630 1-4 EEL = 24400.3175 VDWAALS = 30273.6887 EELEC = -312381.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 258223.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195543.9498 EKtot = 49877.2586 EPtot = -245421.2084 BOND = 1430.4793 ANGLE = 3774.1220 DIHED = 5424.2641 1-4 NB = 1781.1024 1-4 EEL = 24288.2487 VDWAALS = 30146.5136 EELEC = -312265.9384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 258224.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195546.0687 EKtot = 49869.9081 EPtot = -245415.9767 BOND = 1395.7782 ANGLE = 3745.5241 DIHED = 5417.1034 1-4 NB = 1765.7206 1-4 EEL = 24345.8784 VDWAALS = 29967.3663 EELEC = -312053.3477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 258225.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195544.9043 EKtot = 49919.2608 EPtot = -245464.1650 BOND = 1399.8331 ANGLE = 3819.0049 DIHED = 5414.3763 1-4 NB = 1794.4277 1-4 EEL = 24374.8074 VDWAALS = 29842.3862 EELEC = -312109.0007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 258226.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195545.4124 EKtot = 50056.0272 EPtot = -245601.4397 BOND = 1440.2854 ANGLE = 3746.3770 DIHED = 5409.2462 1-4 NB = 1775.5259 1-4 EEL = 24437.2173 VDWAALS = 29913.1761 EELEC = -312323.2676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 258227.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -195543.6277 EKtot = 49978.8998 EPtot = -245522.5275 BOND = 1442.4597 ANGLE = 3742.3024 DIHED = 5431.9884 1-4 NB = 1784.3026 1-4 EEL = 24362.4056 VDWAALS = 29799.5999 EELEC = -312085.5860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 258228.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195545.5065 EKtot = 49863.5819 EPtot = -245409.0883 BOND = 1379.7147 ANGLE = 3788.0929 DIHED = 5373.0701 1-4 NB = 1810.3897 1-4 EEL = 24308.5452 VDWAALS = 30076.2379 EELEC = -312145.1389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 258229.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195545.4047 EKtot = 50037.0340 EPtot = -245582.4387 BOND = 1374.2579 ANGLE = 3754.5793 DIHED = 5396.1521 1-4 NB = 1810.8642 1-4 EEL = 24429.5508 VDWAALS = 29978.6019 EELEC = -312326.4449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 258230.000 TEMP(K) = 302.17 PRESS = 0.0 Etot = -195544.8201 EKtot = 49826.3686 EPtot = -245371.1887 BOND = 1400.5484 ANGLE = 3793.2093 DIHED = 5407.1643 1-4 NB = 1763.7305 1-4 EEL = 24314.9251 VDWAALS = 29906.6780 EELEC = -311957.4443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 258231.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -195546.8892 EKtot = 49875.0153 EPtot = -245421.9045 BOND = 1382.9124 ANGLE = 3706.0146 DIHED = 5415.2716 1-4 NB = 1807.1140 1-4 EEL = 24364.6847 VDWAALS = 29971.0083 EELEC = -312068.9101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 258232.000 TEMP(K) = 304.04 PRESS = 0.0 Etot = -195547.3535 EKtot = 50134.5300 EPtot = -245681.8835 BOND = 1376.0163 ANGLE = 3732.4599 DIHED = 5329.8664 1-4 NB = 1753.7675 1-4 EEL = 24366.7837 VDWAALS = 30160.2990 EELEC = -312401.0763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 258233.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195545.8485 EKtot = 50043.0023 EPtot = -245588.8508 BOND = 1405.7721 ANGLE = 3773.9802 DIHED = 5377.5859 1-4 NB = 1798.3665 1-4 EEL = 24343.3331 VDWAALS = 30653.0686 EELEC = -312940.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 258234.000 TEMP(K) = 301.67 PRESS = 0.0 Etot = -195545.5069 EKtot = 49744.8276 EPtot = -245290.3345 BOND = 1416.3960 ANGLE = 3792.8870 DIHED = 5421.5622 1-4 NB = 1791.0828 1-4 EEL = 24349.7566 VDWAALS = 29560.2266 EELEC = -311622.2456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 258235.000 TEMP(K) = 303.78 PRESS = 0.0 Etot = -195543.7803 EKtot = 50092.5318 EPtot = -245636.3121 BOND = 1411.4308 ANGLE = 3758.6749 DIHED = 5378.2268 1-4 NB = 1792.2487 1-4 EEL = 24372.4634 VDWAALS = 30050.5638 EELEC = -312399.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 258236.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195544.1513 EKtot = 49694.4077 EPtot = -245238.5590 BOND = 1426.4309 ANGLE = 3758.2009 DIHED = 5354.9257 1-4 NB = 1779.4490 1-4 EEL = 24404.4049 VDWAALS = 30282.3817 EELEC = -312244.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 258237.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -195546.2215 EKtot = 49904.6579 EPtot = -245450.8793 BOND = 1366.3588 ANGLE = 3728.1619 DIHED = 5384.6925 1-4 NB = 1771.1031 1-4 EEL = 24311.4942 VDWAALS = 29856.8208 EELEC = -311869.5106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 258238.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195545.8027 EKtot = 49880.6755 EPtot = -245426.4782 BOND = 1316.9186 ANGLE = 3751.3066 DIHED = 5442.7228 1-4 NB = 1795.0293 1-4 EEL = 24402.7403 VDWAALS = 30153.3115 EELEC = -312288.5074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 258239.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -195546.0093 EKtot = 50114.4416 EPtot = -245660.4509 BOND = 1392.5296 ANGLE = 3771.6520 DIHED = 5387.1785 1-4 NB = 1772.3550 1-4 EEL = 24361.4887 VDWAALS = 30089.8570 EELEC = -312435.5116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 258240.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -195546.1432 EKtot = 50038.3260 EPtot = -245584.4692 BOND = 1425.9837 ANGLE = 3717.9921 DIHED = 5435.7000 1-4 NB = 1824.4073 1-4 EEL = 24434.9210 VDWAALS = 30015.0234 EELEC = -312438.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 258241.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -195544.4348 EKtot = 49877.4246 EPtot = -245421.8593 BOND = 1427.4344 ANGLE = 3755.1663 DIHED = 5406.2622 1-4 NB = 1788.9203 1-4 EEL = 24370.6456 VDWAALS = 29928.6695 EELEC = -312098.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 258242.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -195545.4077 EKtot = 49857.5330 EPtot = -245402.9407 BOND = 1425.8671 ANGLE = 3731.3618 DIHED = 5400.7670 1-4 NB = 1813.4611 1-4 EEL = 24352.5288 VDWAALS = 29736.3497 EELEC = -311863.2762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 258243.000 TEMP(K) = 303.74 PRESS = 0.0 Etot = -195545.4686 EKtot = 50085.7708 EPtot = -245631.2394 BOND = 1433.8596 ANGLE = 3734.8736 DIHED = 5407.7351 1-4 NB = 1786.8885 1-4 EEL = 24358.5744 VDWAALS = 29713.7911 EELEC = -312066.9617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 258244.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -195543.4858 EKtot = 50021.4174 EPtot = -245564.9032 BOND = 1446.3990 ANGLE = 3706.0804 DIHED = 5414.9366 1-4 NB = 1780.5123 1-4 EEL = 24412.3106 VDWAALS = 30109.3543 EELEC = -312434.4965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 258245.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195545.8639 EKtot = 49951.3708 EPtot = -245497.2348 BOND = 1380.0249 ANGLE = 3698.6097 DIHED = 5391.7932 1-4 NB = 1825.3491 1-4 EEL = 24393.6554 VDWAALS = 29829.4072 EELEC = -312016.0742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 258246.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -195545.4772 EKtot = 50060.5255 EPtot = -245606.0027 BOND = 1436.0887 ANGLE = 3650.5209 DIHED = 5389.5001 1-4 NB = 1794.3007 1-4 EEL = 24352.0908 VDWAALS = 30384.6539 EELEC = -312613.1577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 258247.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195543.7237 EKtot = 50008.1372 EPtot = -245551.8609 BOND = 1462.6287 ANGLE = 3742.1881 DIHED = 5403.8435 1-4 NB = 1800.7906 1-4 EEL = 24305.2616 VDWAALS = 30224.8475 EELEC = -312491.4208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 258248.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -195545.6117 EKtot = 49997.7743 EPtot = -245543.3860 BOND = 1376.6445 ANGLE = 3818.9996 DIHED = 5383.5407 1-4 NB = 1756.3812 1-4 EEL = 24305.5094 VDWAALS = 29658.8076 EELEC = -311843.2690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 258249.000 TEMP(K) = 301.37 PRESS = 0.0 Etot = -195544.0801 EKtot = 49694.6383 EPtot = -245238.7183 BOND = 1424.8083 ANGLE = 3769.7661 DIHED = 5372.7148 1-4 NB = 1784.1175 1-4 EEL = 24420.3062 VDWAALS = 29617.7765 EELEC = -311628.2078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 258250.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -195544.2468 EKtot = 49934.7196 EPtot = -245478.9664 BOND = 1401.8086 ANGLE = 3739.1776 DIHED = 5358.7232 1-4 NB = 1803.1334 1-4 EEL = 24391.7381 VDWAALS = 29785.1795 EELEC = -311958.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 258251.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -195545.5029 EKtot = 49863.1236 EPtot = -245408.6265 BOND = 1370.0171 ANGLE = 3815.6700 DIHED = 5360.7431 1-4 NB = 1803.8923 1-4 EEL = 24351.8923 VDWAALS = 29691.5813 EELEC = -311802.4226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 258252.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -195544.0248 EKtot = 49875.4442 EPtot = -245419.4690 BOND = 1418.9473 ANGLE = 3808.4983 DIHED = 5397.6258 1-4 NB = 1793.1693 1-4 EEL = 24336.8322 VDWAALS = 29804.0456 EELEC = -311978.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 258253.000 TEMP(K) = 301.45 PRESS = 0.0 Etot = -195544.5867 EKtot = 49707.4129 EPtot = -245251.9996 BOND = 1372.1811 ANGLE = 3745.7906 DIHED = 5387.9795 1-4 NB = 1810.0530 1-4 EEL = 24419.4885 VDWAALS = 29984.2716 EELEC = -311971.7639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 258254.000 TEMP(K) = 305.14 PRESS = 0.0 Etot = -195544.4296 EKtot = 50316.4608 EPtot = -245860.8904 BOND = 1411.4991 ANGLE = 3720.3739 DIHED = 5427.3702 1-4 NB = 1795.0240 1-4 EEL = 24354.8692 VDWAALS = 30185.9234 EELEC = -312755.9502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 258255.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195545.3404 EKtot = 50088.3861 EPtot = -245633.7265 BOND = 1427.6151 ANGLE = 3760.9210 DIHED = 5445.1912 1-4 NB = 1761.7957 1-4 EEL = 24414.2557 VDWAALS = 30008.5403 EELEC = -312452.0456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 258256.000 TEMP(K) = 303.90 PRESS = 0.0 Etot = -195546.5962 EKtot = 50112.1691 EPtot = -245658.7653 BOND = 1376.4892 ANGLE = 3647.5688 DIHED = 5433.9334 1-4 NB = 1796.3144 1-4 EEL = 24401.0678 VDWAALS = 30180.1163 EELEC = -312494.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 258257.000 TEMP(K) = 303.77 PRESS = 0.0 Etot = -195545.9918 EKtot = 50090.7489 EPtot = -245636.7408 BOND = 1412.4404 ANGLE = 3637.7963 DIHED = 5393.1937 1-4 NB = 1782.7695 1-4 EEL = 24321.8740 VDWAALS = 30043.8074 EELEC = -312228.6220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 258258.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195544.4098 EKtot = 49851.0755 EPtot = -245395.4853 BOND = 1446.4197 ANGLE = 3698.0588 DIHED = 5390.4536 1-4 NB = 1796.0852 1-4 EEL = 24383.4048 VDWAALS = 29565.3851 EELEC = -311675.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 258259.000 TEMP(K) = 301.06 PRESS = 0.0 Etot = -195544.5309 EKtot = 49643.0534 EPtot = -245187.5843 BOND = 1404.6906 ANGLE = 3750.6275 DIHED = 5393.0834 1-4 NB = 1775.2110 1-4 EEL = 24367.4249 VDWAALS = 29671.2708 EELEC = -311549.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 258260.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -195547.0827 EKtot = 49969.3763 EPtot = -245516.4590 BOND = 1419.7421 ANGLE = 3682.9522 DIHED = 5369.2268 1-4 NB = 1782.6845 1-4 EEL = 24416.9013 VDWAALS = 30025.0017 EELEC = -312212.9675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 258261.000 TEMP(K) = 301.78 PRESS = 0.0 Etot = -195544.1387 EKtot = 49762.4456 EPtot = -245306.5843 BOND = 1369.4213 ANGLE = 3775.9115 DIHED = 5399.7948 1-4 NB = 1762.9797 1-4 EEL = 24381.9655 VDWAALS = 29873.0446 EELEC = -311869.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 258262.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -195545.0518 EKtot = 49916.0166 EPtot = -245461.0684 BOND = 1373.5037 ANGLE = 3721.5433 DIHED = 5390.6149 1-4 NB = 1820.8558 1-4 EEL = 24324.5143 VDWAALS = 30173.8823 EELEC = -312265.9827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 258263.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -195545.3211 EKtot = 50098.7911 EPtot = -245644.1123 BOND = 1349.9838 ANGLE = 3742.3756 DIHED = 5404.6044 1-4 NB = 1758.7971 1-4 EEL = 24359.4063 VDWAALS = 29749.5906 EELEC = -312008.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 258264.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -195545.2509 EKtot = 50069.1024 EPtot = -245614.3534 BOND = 1392.5470 ANGLE = 3749.8474 DIHED = 5391.0533 1-4 NB = 1769.2810 1-4 EEL = 24389.3173 VDWAALS = 29792.9533 EELEC = -312099.3526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 258265.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195544.5596 EKtot = 49811.5716 EPtot = -245356.1311 BOND = 1390.3672 ANGLE = 3740.8517 DIHED = 5353.9240 1-4 NB = 1820.0430 1-4 EEL = 24366.3186 VDWAALS = 30341.9630 EELEC = -312369.5986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 258266.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -195544.9908 EKtot = 49901.3466 EPtot = -245446.3374 BOND = 1384.5718 ANGLE = 3686.2266 DIHED = 5342.9379 1-4 NB = 1785.5515 1-4 EEL = 24348.0598 VDWAALS = 29714.4914 EELEC = -311708.1766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 258267.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -195546.2547 EKtot = 49995.0174 EPtot = -245541.2720 BOND = 1387.0969 ANGLE = 3667.2054 DIHED = 5435.8764 1-4 NB = 1785.6416 1-4 EEL = 24497.5994 VDWAALS = 29567.3626 EELEC = -311882.0545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 258268.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195544.4780 EKtot = 49849.7898 EPtot = -245394.2678 BOND = 1417.2108 ANGLE = 3665.7208 DIHED = 5380.1834 1-4 NB = 1776.1654 1-4 EEL = 24347.4965 VDWAALS = 29642.9552 EELEC = -311623.9999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 258269.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -195545.2725 EKtot = 49899.7944 EPtot = -245445.0669 BOND = 1425.7153 ANGLE = 3712.3069 DIHED = 5414.7367 1-4 NB = 1794.0103 1-4 EEL = 24389.5235 VDWAALS = 29679.0304 EELEC = -311860.3899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 258270.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195544.2619 EKtot = 49810.8739 EPtot = -245355.1358 BOND = 1382.0263 ANGLE = 3739.4088 DIHED = 5333.2364 1-4 NB = 1790.7673 1-4 EEL = 24376.8025 VDWAALS = 29806.3730 EELEC = -311783.7502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 258271.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195545.3623 EKtot = 49879.3565 EPtot = -245424.7187 BOND = 1358.6246 ANGLE = 3726.7681 DIHED = 5368.4957 1-4 NB = 1784.6320 1-4 EEL = 24360.8352 VDWAALS = 30286.0159 EELEC = -312310.0902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 258272.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195545.3701 EKtot = 49952.0478 EPtot = -245497.4179 BOND = 1415.5694 ANGLE = 3685.4279 DIHED = 5395.5436 1-4 NB = 1807.7024 1-4 EEL = 24406.1909 VDWAALS = 29869.9863 EELEC = -312077.8384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 258273.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -195543.9913 EKtot = 49868.7623 EPtot = -245412.7536 BOND = 1377.6044 ANGLE = 3640.1484 DIHED = 5378.6970 1-4 NB = 1808.8548 1-4 EEL = 24434.4441 VDWAALS = 29808.3429 EELEC = -311860.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 258274.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -195544.9217 EKtot = 49811.0435 EPtot = -245355.9652 BOND = 1359.6536 ANGLE = 3728.9416 DIHED = 5372.0523 1-4 NB = 1767.5081 1-4 EEL = 24437.4287 VDWAALS = 29953.5853 EELEC = -311975.1348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 258275.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195545.2757 EKtot = 49910.0463 EPtot = -245455.3220 BOND = 1337.9576 ANGLE = 3660.4267 DIHED = 5374.1701 1-4 NB = 1813.3375 1-4 EEL = 24356.3301 VDWAALS = 29965.2714 EELEC = -311962.8153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 258276.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195544.6969 EKtot = 50074.5677 EPtot = -245619.2645 BOND = 1437.2978 ANGLE = 3649.7846 DIHED = 5362.8935 1-4 NB = 1737.2472 1-4 EEL = 24424.6775 VDWAALS = 29873.1794 EELEC = -312104.3445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 258277.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -195544.2380 EKtot = 49880.7023 EPtot = -245424.9403 BOND = 1419.6435 ANGLE = 3668.4281 DIHED = 5366.7616 1-4 NB = 1817.5464 1-4 EEL = 24454.8688 VDWAALS = 29802.4460 EELEC = -311954.6347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 258278.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -195544.2276 EKtot = 49799.5634 EPtot = -245343.7911 BOND = 1375.9972 ANGLE = 3786.0656 DIHED = 5357.4778 1-4 NB = 1782.2988 1-4 EEL = 24365.6327 VDWAALS = 29830.3520 EELEC = -311841.6151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 258279.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -195544.2681 EKtot = 49911.1765 EPtot = -245455.4447 BOND = 1397.2382 ANGLE = 3786.1501 DIHED = 5386.1665 1-4 NB = 1760.0775 1-4 EEL = 24360.9839 VDWAALS = 30576.3164 EELEC = -312722.3773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 258280.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -195544.4533 EKtot = 49939.2517 EPtot = -245483.7050 BOND = 1382.3612 ANGLE = 3652.3444 DIHED = 5414.7190 1-4 NB = 1780.2318 1-4 EEL = 24373.1997 VDWAALS = 29931.6918 EELEC = -312018.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 258281.000 TEMP(K) = 302.07 PRESS = 0.0 Etot = -195545.5225 EKtot = 49810.4673 EPtot = -245355.9898 BOND = 1367.9419 ANGLE = 3749.8598 DIHED = 5395.1322 1-4 NB = 1815.8229 1-4 EEL = 24400.9576 VDWAALS = 29442.9498 EELEC = -311528.6541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5678E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 258282.000 TEMP(K) = 304.20 PRESS = 0.0 Etot = -195544.9169 EKtot = 50162.1706 EPtot = -245707.0875 BOND = 1384.6735 ANGLE = 3643.1480 DIHED = 5383.7074 1-4 NB = 1809.7500 1-4 EEL = 24434.3462 VDWAALS = 29727.9237 EELEC = -312090.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 258283.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -195545.1616 EKtot = 49829.1060 EPtot = -245374.2676 BOND = 1397.1232 ANGLE = 3755.5736 DIHED = 5347.6745 1-4 NB = 1786.0424 1-4 EEL = 24320.1460 VDWAALS = 29617.1616 EELEC = -311597.9888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 258284.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195544.3656 EKtot = 49809.1682 EPtot = -245353.5338 BOND = 1425.2709 ANGLE = 3744.8488 DIHED = 5400.0957 1-4 NB = 1762.2816 1-4 EEL = 24348.2529 VDWAALS = 30124.4991 EELEC = -312158.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 258285.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195545.3168 EKtot = 49885.9871 EPtot = -245431.3040 BOND = 1433.0611 ANGLE = 3725.8237 DIHED = 5388.6179 1-4 NB = 1797.2929 1-4 EEL = 24355.1341 VDWAALS = 29939.4922 EELEC = -312070.7258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 258286.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195545.3852 EKtot = 49914.1111 EPtot = -245459.4962 BOND = 1434.3967 ANGLE = 3731.7699 DIHED = 5366.6967 1-4 NB = 1797.0654 1-4 EEL = 24396.1454 VDWAALS = 30408.1839 EELEC = -312593.7542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 258287.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -195545.5210 EKtot = 49856.8376 EPtot = -245402.3587 BOND = 1408.2652 ANGLE = 3795.4460 DIHED = 5414.1088 1-4 NB = 1776.8113 1-4 EEL = 24413.5938 VDWAALS = 29990.9003 EELEC = -312201.4839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 258288.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -195544.3876 EKtot = 49793.2523 EPtot = -245337.6399 BOND = 1400.4690 ANGLE = 3772.6681 DIHED = 5425.3708 1-4 NB = 1798.8206 1-4 EEL = 24398.7797 VDWAALS = 29853.6099 EELEC = -311987.3580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 258289.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195544.6282 EKtot = 49947.4069 EPtot = -245492.0351 BOND = 1391.1524 ANGLE = 3743.0918 DIHED = 5429.4654 1-4 NB = 1794.3052 1-4 EEL = 24426.9801 VDWAALS = 29851.3607 EELEC = -312128.3907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 258290.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195545.3331 EKtot = 49930.7932 EPtot = -245476.1263 BOND = 1431.4481 ANGLE = 3818.9796 DIHED = 5369.5701 1-4 NB = 1762.6689 1-4 EEL = 24364.1141 VDWAALS = 29603.7015 EELEC = -311826.6086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 258291.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -195543.6570 EKtot = 49932.1678 EPtot = -245475.8247 BOND = 1423.9694 ANGLE = 3744.6737 DIHED = 5399.0157 1-4 NB = 1802.4545 1-4 EEL = 24389.5586 VDWAALS = 30157.0005 EELEC = -312392.4972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 258292.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -195545.6618 EKtot = 49973.2557 EPtot = -245518.9175 BOND = 1451.1564 ANGLE = 3745.0142 DIHED = 5349.4062 1-4 NB = 1790.1853 1-4 EEL = 24369.8506 VDWAALS = 30184.7966 EELEC = -312409.3269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 258293.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -195544.7707 EKtot = 50104.0900 EPtot = -245648.8608 BOND = 1344.6042 ANGLE = 3839.3043 DIHED = 5387.2683 1-4 NB = 1773.0353 1-4 EEL = 24389.1058 VDWAALS = 29796.6468 EELEC = -312178.8253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 258294.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195543.8918 EKtot = 49807.8097 EPtot = -245351.7015 BOND = 1391.3572 ANGLE = 3825.4520 DIHED = 5390.4240 1-4 NB = 1771.8002 1-4 EEL = 24354.0237 VDWAALS = 29557.6125 EELEC = -311642.3712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 258295.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195545.8004 EKtot = 49852.1358 EPtot = -245397.9363 BOND = 1386.8280 ANGLE = 3701.5342 DIHED = 5416.1802 1-4 NB = 1797.5165 1-4 EEL = 24423.6161 VDWAALS = 29783.5449 EELEC = -311907.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 258296.000 TEMP(K) = 303.98 PRESS = 0.0 Etot = -195546.5359 EKtot = 50125.8853 EPtot = -245672.4212 BOND = 1391.3327 ANGLE = 3624.3039 DIHED = 5392.1442 1-4 NB = 1776.4390 1-4 EEL = 24352.5589 VDWAALS = 30061.3621 EELEC = -312270.5620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 258297.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -195545.5637 EKtot = 49940.6888 EPtot = -245486.2525 BOND = 1440.6585 ANGLE = 3683.9943 DIHED = 5386.4930 1-4 NB = 1794.5514 1-4 EEL = 24381.4919 VDWAALS = 29766.7949 EELEC = -311940.2363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 258298.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -195545.7897 EKtot = 49964.0881 EPtot = -245509.8777 BOND = 1378.8320 ANGLE = 3683.5819 DIHED = 5366.2684 1-4 NB = 1831.3010 1-4 EEL = 24427.7665 VDWAALS = 29836.6389 EELEC = -312034.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 258299.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -195545.5449 EKtot = 50036.8116 EPtot = -245582.3564 BOND = 1348.3629 ANGLE = 3678.8061 DIHED = 5356.2383 1-4 NB = 1820.1126 1-4 EEL = 24382.3498 VDWAALS = 29571.5150 EELEC = -311739.7412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 258300.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -195543.2229 EKtot = 49834.9537 EPtot = -245378.1766 BOND = 1413.9495 ANGLE = 3715.0048 DIHED = 5370.3405 1-4 NB = 1784.9901 1-4 EEL = 24369.0863 VDWAALS = 30237.8447 EELEC = -312269.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 258301.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195543.7681 EKtot = 49839.8256 EPtot = -245383.5937 BOND = 1414.9875 ANGLE = 3693.3913 DIHED = 5372.2587 1-4 NB = 1808.6654 1-4 EEL = 24369.9845 VDWAALS = 30151.2900 EELEC = -312194.1711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 258302.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -195543.8074 EKtot = 49959.8368 EPtot = -245503.6442 BOND = 1397.7426 ANGLE = 3734.9724 DIHED = 5394.4679 1-4 NB = 1756.9204 1-4 EEL = 24399.5528 VDWAALS = 29741.2001 EELEC = -311928.5004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 258303.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195543.4023 EKtot = 49979.8649 EPtot = -245523.2671 BOND = 1353.1169 ANGLE = 3748.1027 DIHED = 5382.3134 1-4 NB = 1799.4321 1-4 EEL = 24376.3241 VDWAALS = 29722.7904 EELEC = -311905.3467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 258304.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -195544.5526 EKtot = 50049.3872 EPtot = -245593.9397 BOND = 1371.7921 ANGLE = 3657.2942 DIHED = 5370.1288 1-4 NB = 1798.8190 1-4 EEL = 24442.1532 VDWAALS = 29669.4040 EELEC = -311903.5310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 258305.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -195545.2992 EKtot = 49846.2142 EPtot = -245391.5134 BOND = 1381.2735 ANGLE = 3694.8579 DIHED = 5376.0987 1-4 NB = 1785.7234 1-4 EEL = 24398.6942 VDWAALS = 30095.1296 EELEC = -312123.2906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 258306.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195544.7571 EKtot = 49919.4867 EPtot = -245464.2438 BOND = 1405.0395 ANGLE = 3769.2053 DIHED = 5381.1704 1-4 NB = 1766.2549 1-4 EEL = 24358.3972 VDWAALS = 29738.9782 EELEC = -311883.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 258307.000 TEMP(K) = 300.80 PRESS = 0.0 Etot = -195543.1989 EKtot = 49601.2120 EPtot = -245144.4109 BOND = 1406.7686 ANGLE = 3752.0210 DIHED = 5397.2621 1-4 NB = 1789.9438 1-4 EEL = 24389.1092 VDWAALS = 30231.8635 EELEC = -312111.3790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 258308.000 TEMP(K) = 300.44 PRESS = 0.0 Etot = -195543.3430 EKtot = 49542.0047 EPtot = -245085.3478 BOND = 1392.9073 ANGLE = 3750.3168 DIHED = 5418.2179 1-4 NB = 1800.2032 1-4 EEL = 24459.2926 VDWAALS = 29632.4030 EELEC = -311538.6886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 258309.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -195544.3769 EKtot = 49892.0035 EPtot = -245436.3803 BOND = 1430.7628 ANGLE = 3753.0345 DIHED = 5376.9308 1-4 NB = 1765.5063 1-4 EEL = 24360.0453 VDWAALS = 29612.5274 EELEC = -311735.1874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 258310.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -195544.7754 EKtot = 50007.4393 EPtot = -245552.2147 BOND = 1450.4158 ANGLE = 3748.6395 DIHED = 5370.7123 1-4 NB = 1799.5983 1-4 EEL = 24368.9835 VDWAALS = 30225.9183 EELEC = -312516.4825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 258311.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -195545.3840 EKtot = 49832.6621 EPtot = -245378.0461 BOND = 1417.9758 ANGLE = 3699.5342 DIHED = 5336.5907 1-4 NB = 1768.0566 1-4 EEL = 24413.3747 VDWAALS = 30290.5321 EELEC = -312304.1102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 258312.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -195544.6410 EKtot = 49879.4897 EPtot = -245424.1307 BOND = 1373.0321 ANGLE = 3720.5962 DIHED = 5359.0053 1-4 NB = 1806.5734 1-4 EEL = 24453.1375 VDWAALS = 30296.4423 EELEC = -312432.9174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 258313.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -195545.2152 EKtot = 49933.2868 EPtot = -245478.5020 BOND = 1351.3295 ANGLE = 3708.3182 DIHED = 5390.4131 1-4 NB = 1785.7593 1-4 EEL = 24446.4147 VDWAALS = 30181.0625 EELEC = -312341.7994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 258314.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -195544.2709 EKtot = 50063.5046 EPtot = -245607.7755 BOND = 1393.8945 ANGLE = 3724.3691 DIHED = 5384.5914 1-4 NB = 1774.8308 1-4 EEL = 24357.9512 VDWAALS = 30029.9228 EELEC = -312273.3353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 258315.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -195545.8191 EKtot = 49818.8114 EPtot = -245364.6305 BOND = 1451.8089 ANGLE = 3669.2164 DIHED = 5353.3405 1-4 NB = 1772.9416 1-4 EEL = 24362.4985 VDWAALS = 29680.8218 EELEC = -311655.2582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 258316.000 TEMP(K) = 301.57 PRESS = 0.0 Etot = -195543.2773 EKtot = 49728.3123 EPtot = -245271.5895 BOND = 1377.9360 ANGLE = 3802.2419 DIHED = 5372.8983 1-4 NB = 1806.0542 1-4 EEL = 24392.5022 VDWAALS = 29492.7134 EELEC = -311515.9356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 258317.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -195544.5279 EKtot = 49844.4078 EPtot = -245388.9357 BOND = 1393.8926 ANGLE = 3760.9353 DIHED = 5427.1588 1-4 NB = 1794.0001 1-4 EEL = 24452.3450 VDWAALS = 29816.6643 EELEC = -312033.9318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 258318.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -195544.4787 EKtot = 49947.4709 EPtot = -245491.9496 BOND = 1409.8212 ANGLE = 3786.3656 DIHED = 5390.7539 1-4 NB = 1788.4449 1-4 EEL = 24442.7090 VDWAALS = 30003.3458 EELEC = -312313.3900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 258319.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -195546.2615 EKtot = 49908.6168 EPtot = -245454.8783 BOND = 1400.4461 ANGLE = 3735.6640 DIHED = 5373.6979 1-4 NB = 1817.1103 1-4 EEL = 24394.4137 VDWAALS = 30259.5413 EELEC = -312435.7517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 258320.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -195545.0462 EKtot = 50047.7192 EPtot = -245592.7654 BOND = 1436.0351 ANGLE = 3737.0529 DIHED = 5368.4017 1-4 NB = 1790.6180 1-4 EEL = 24365.9483 VDWAALS = 29960.6342 EELEC = -312251.4556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 258321.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -195544.9242 EKtot = 50009.0888 EPtot = -245554.0131 BOND = 1417.3371 ANGLE = 3748.0507 DIHED = 5349.7101 1-4 NB = 1790.0346 1-4 EEL = 24493.3493 VDWAALS = 29980.7223 EELEC = -312333.2173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 258322.000 TEMP(K) = 302.00 PRESS = 0.0 Etot = -195544.9207 EKtot = 49799.3928 EPtot = -245344.3135 BOND = 1379.1936 ANGLE = 3765.6285 DIHED = 5405.6345 1-4 NB = 1794.0847 1-4 EEL = 24399.7917 VDWAALS = 30264.5301 EELEC = -312353.1767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 258323.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -195544.6635 EKtot = 50055.3032 EPtot = -245599.9667 BOND = 1408.0240 ANGLE = 3702.5840 DIHED = 5401.3157 1-4 NB = 1782.5195 1-4 EEL = 24405.1435 VDWAALS = 30247.8927 EELEC = -312547.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 258324.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -195545.0203 EKtot = 50015.4658 EPtot = -245560.4861 BOND = 1396.1966 ANGLE = 3726.1300 DIHED = 5408.7100 1-4 NB = 1783.0891 1-4 EEL = 24440.7711 VDWAALS = 30274.0742 EELEC = -312589.4572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 258325.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -195545.5461 EKtot = 49807.0124 EPtot = -245352.5585 BOND = 1390.1007 ANGLE = 3729.4518 DIHED = 5388.8735 1-4 NB = 1799.9607 1-4 EEL = 24384.8017 VDWAALS = 30105.8565 EELEC = -312151.6035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 258326.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195543.3959 EKtot = 49805.9613 EPtot = -245349.3572 BOND = 1397.7526 ANGLE = 3696.0157 DIHED = 5384.0098 1-4 NB = 1800.5386 1-4 EEL = 24418.4898 VDWAALS = 29716.1226 EELEC = -311762.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2385E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 258327.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195543.5569 EKtot = 49917.6406 EPtot = -245461.1975 BOND = 1466.2596 ANGLE = 3706.3554 DIHED = 5418.0996 1-4 NB = 1767.4067 1-4 EEL = 24364.8753 VDWAALS = 29234.1881 EELEC = -311418.3822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 258328.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195543.4690 EKtot = 49830.4179 EPtot = -245373.8869 BOND = 1369.0175 ANGLE = 3741.5321 DIHED = 5366.1355 1-4 NB = 1791.9717 1-4 EEL = 24416.6418 VDWAALS = 29842.4263 EELEC = -311901.6118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 258329.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -195543.2920 EKtot = 50066.2543 EPtot = -245609.5462 BOND = 1360.8938 ANGLE = 3727.5925 DIHED = 5353.1963 1-4 NB = 1809.5394 1-4 EEL = 24394.6788 VDWAALS = 30301.7788 EELEC = -312557.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 258330.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195544.0928 EKtot = 49952.0083 EPtot = -245496.1011 BOND = 1384.7558 ANGLE = 3732.5713 DIHED = 5372.1355 1-4 NB = 1785.1410 1-4 EEL = 24414.1815 VDWAALS = 30296.6247 EELEC = -312481.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 258331.000 TEMP(K) = 301.70 PRESS = 0.0 Etot = -195543.3231 EKtot = 49749.9313 EPtot = -245293.2544 BOND = 1345.7043 ANGLE = 3718.6372 DIHED = 5394.8399 1-4 NB = 1779.6113 1-4 EEL = 24393.7776 VDWAALS = 29661.0319 EELEC = -311586.8567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 258332.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195543.1376 EKtot = 49786.2299 EPtot = -245329.3675 BOND = 1456.7432 ANGLE = 3675.9965 DIHED = 5380.4374 1-4 NB = 1765.5950 1-4 EEL = 24362.1113 VDWAALS = 29917.3343 EELEC = -311887.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 258333.000 TEMP(K) = 301.59 PRESS = 0.0 Etot = -195543.5053 EKtot = 49730.5299 EPtot = -245274.0352 BOND = 1377.6336 ANGLE = 3730.8274 DIHED = 5378.6582 1-4 NB = 1791.2586 1-4 EEL = 24430.8240 VDWAALS = 29770.9767 EELEC = -311754.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 258334.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195545.3514 EKtot = 49882.7792 EPtot = -245428.1305 BOND = 1326.1439 ANGLE = 3728.4871 DIHED = 5375.2850 1-4 NB = 1801.1180 1-4 EEL = 24399.9849 VDWAALS = 30178.4415 EELEC = -312237.5909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 258335.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -195544.3385 EKtot = 49918.6780 EPtot = -245463.0166 BOND = 1375.3009 ANGLE = 3676.8077 DIHED = 5408.2342 1-4 NB = 1789.8612 1-4 EEL = 24395.0603 VDWAALS = 29888.4742 EELEC = -311996.7551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 258336.000 TEMP(K) = 303.57 PRESS = 0.0 Etot = -195544.6578 EKtot = 50057.6730 EPtot = -245602.3308 BOND = 1357.0127 ANGLE = 3744.9968 DIHED = 5364.0682 1-4 NB = 1764.9153 1-4 EEL = 24414.3886 VDWAALS = 29589.9857 EELEC = -311837.6981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 258337.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -195545.9792 EKtot = 49974.6415 EPtot = -245520.6208 BOND = 1355.6207 ANGLE = 3704.0197 DIHED = 5364.2523 1-4 NB = 1796.8953 1-4 EEL = 24371.0718 VDWAALS = 30075.8866 EELEC = -312188.3672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 258338.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -195544.5095 EKtot = 49805.3298 EPtot = -245349.8393 BOND = 1395.7025 ANGLE = 3710.6830 DIHED = 5398.1627 1-4 NB = 1809.1400 1-4 EEL = 24379.5311 VDWAALS = 29736.6252 EELEC = -311779.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 258339.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -195544.5242 EKtot = 50072.2191 EPtot = -245616.7432 BOND = 1393.8899 ANGLE = 3683.8352 DIHED = 5389.1055 1-4 NB = 1773.4800 1-4 EEL = 24457.8677 VDWAALS = 30003.6057 EELEC = -312318.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 258340.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -195545.5176 EKtot = 50042.7963 EPtot = -245588.3139 BOND = 1399.0831 ANGLE = 3672.1615 DIHED = 5373.5490 1-4 NB = 1806.1698 1-4 EEL = 24409.6292 VDWAALS = 30665.9827 EELEC = -312914.8891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 258341.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -195543.6567 EKtot = 49912.7545 EPtot = -245456.4112 BOND = 1343.5399 ANGLE = 3741.7358 DIHED = 5348.2419 1-4 NB = 1828.7746 1-4 EEL = 24368.4974 VDWAALS = 29812.3404 EELEC = -311899.5411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 258342.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -195545.3508 EKtot = 49862.0873 EPtot = -245407.4381 BOND = 1383.3434 ANGLE = 3679.9851 DIHED = 5414.0359 1-4 NB = 1796.9171 1-4 EEL = 24337.2083 VDWAALS = 29957.5244 EELEC = -311976.4524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 258343.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -195544.6624 EKtot = 50030.7473 EPtot = -245575.4097 BOND = 1404.2338 ANGLE = 3631.0874 DIHED = 5360.6972 1-4 NB = 1801.3565 1-4 EEL = 24477.5419 VDWAALS = 30044.2004 EELEC = -312294.5269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 258344.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -195543.6338 EKtot = 49784.7661 EPtot = -245328.3999 BOND = 1351.4268 ANGLE = 3768.3435 DIHED = 5363.1517 1-4 NB = 1796.9536 1-4 EEL = 24358.6634 VDWAALS = 29504.5253 EELEC = -311471.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 258345.000 TEMP(K) = 302.06 PRESS = 0.0 Etot = -195544.1107 EKtot = 49808.3633 EPtot = -245352.4741 BOND = 1402.5643 ANGLE = 3751.5707 DIHED = 5390.5754 1-4 NB = 1789.7136 1-4 EEL = 24445.4315 VDWAALS = 29906.7814 EELEC = -312039.1111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 258346.000 TEMP(K) = 301.41 PRESS = 0.0 Etot = -195544.7073 EKtot = 49700.8059 EPtot = -245245.5132 BOND = 1388.5204 ANGLE = 3750.8578 DIHED = 5426.3583 1-4 NB = 1790.7132 1-4 EEL = 24351.8534 VDWAALS = 30058.4230 EELEC = -312012.2392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 258347.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -195544.8425 EKtot = 49921.2632 EPtot = -245466.1056 BOND = 1372.5620 ANGLE = 3767.4402 DIHED = 5385.8151 1-4 NB = 1800.7864 1-4 EEL = 24368.7237 VDWAALS = 30065.8985 EELEC = -312227.3315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 258348.000 TEMP(K) = 304.74 PRESS = 0.0 Etot = -195544.6783 EKtot = 50250.3628 EPtot = -245795.0411 BOND = 1393.6833 ANGLE = 3766.9986 DIHED = 5402.9815 1-4 NB = 1772.9336 1-4 EEL = 24362.1504 VDWAALS = 30011.2488 EELEC = -312505.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 258349.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -195544.0882 EKtot = 50075.9740 EPtot = -245620.0622 BOND = 1397.9487 ANGLE = 3814.4252 DIHED = 5353.4498 1-4 NB = 1761.5536 1-4 EEL = 24350.0164 VDWAALS = 30262.7000 EELEC = -312560.1559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 258350.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -195544.4908 EKtot = 49952.4557 EPtot = -245496.9466 BOND = 1406.0441 ANGLE = 3769.9293 DIHED = 5361.6588 1-4 NB = 1816.6000 1-4 EEL = 24386.0119 VDWAALS = 30243.7041 EELEC = -312480.8948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 258351.000 TEMP(K) = 304.65 PRESS = 0.0 Etot = -195544.7575 EKtot = 50235.2310 EPtot = -245779.9885 BOND = 1378.9357 ANGLE = 3712.4376 DIHED = 5396.4525 1-4 NB = 1785.5573 1-4 EEL = 24423.9650 VDWAALS = 29643.3084 EELEC = -312120.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 258352.000 TEMP(K) = 301.72 PRESS = 0.0 Etot = -195544.5427 EKtot = 49752.5505 EPtot = -245297.0932 BOND = 1366.1486 ANGLE = 3694.3812 DIHED = 5388.9177 1-4 NB = 1818.5081 1-4 EEL = 24484.1689 VDWAALS = 30059.6148 EELEC = -312108.8324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 258353.000 TEMP(K) = 301.62 PRESS = 0.0 Etot = -195543.6621 EKtot = 49735.5577 EPtot = -245279.2198 BOND = 1379.1974 ANGLE = 3752.0261 DIHED = 5361.0286 1-4 NB = 1827.5899 1-4 EEL = 24439.3265 VDWAALS = 30169.3245 EELEC = -312207.7127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 258354.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -195544.2367 EKtot = 49937.9465 EPtot = -245482.1833 BOND = 1414.4400 ANGLE = 3702.2630 DIHED = 5361.7708 1-4 NB = 1773.4316 1-4 EEL = 24387.2738 VDWAALS = 30196.4196 EELEC = -312317.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 258355.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -195543.9930 EKtot = 49930.9808 EPtot = -245474.9738 BOND = 1344.4271 ANGLE = 3692.2105 DIHED = 5434.0447 1-4 NB = 1816.2026 1-4 EEL = 24389.8753 VDWAALS = 30062.9332 EELEC = -312214.6672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 258356.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195544.3229 EKtot = 50067.4975 EPtot = -245611.8204 BOND = 1347.1724 ANGLE = 3739.9610 DIHED = 5366.3598 1-4 NB = 1781.5268 1-4 EEL = 24451.6330 VDWAALS = 30120.0706 EELEC = -312418.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 258357.000 TEMP(K) = 304.64 PRESS = 0.0 Etot = -195543.8462 EKtot = 50233.9569 EPtot = -245777.8030 BOND = 1463.7554 ANGLE = 3822.9912 DIHED = 5325.4525 1-4 NB = 1734.0096 1-4 EEL = 24304.9282 VDWAALS = 29717.4243 EELEC = -312146.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 258358.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -195544.9715 EKtot = 49926.1868 EPtot = -245471.1584 BOND = 1385.5001 ANGLE = 3796.3189 DIHED = 5354.4024 1-4 NB = 1800.0292 1-4 EEL = 24372.4022 VDWAALS = 30045.7667 EELEC = -312225.5779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 258359.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -195545.7579 EKtot = 49979.2985 EPtot = -245525.0564 BOND = 1370.7116 ANGLE = 3741.5833 DIHED = 5382.2690 1-4 NB = 1796.1301 1-4 EEL = 24442.2494 VDWAALS = 29935.0093 EELEC = -312193.0091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 258360.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -195544.0650 EKtot = 49967.7622 EPtot = -245511.8272 BOND = 1413.6483 ANGLE = 3731.9599 DIHED = 5398.2871 1-4 NB = 1815.9328 1-4 EEL = 24408.1353 VDWAALS = 29840.0548 EELEC = -312119.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 258361.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -195544.5721 EKtot = 50071.3392 EPtot = -245615.9113 BOND = 1465.6758 ANGLE = 3663.6656 DIHED = 5367.5502 1-4 NB = 1778.3710 1-4 EEL = 24467.1328 VDWAALS = 29711.6181 EELEC = -312069.9249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 258362.000 TEMP(K) = 304.08 PRESS = 0.0 Etot = -195544.6363 EKtot = 50141.3602 EPtot = -245685.9964 BOND = 1377.8882 ANGLE = 3735.3829 DIHED = 5365.3747 1-4 NB = 1775.4762 1-4 EEL = 24421.7315 VDWAALS = 30016.2384 EELEC = -312378.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 258363.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -195544.2546 EKtot = 49928.3337 EPtot = -245472.5883 BOND = 1415.3484 ANGLE = 3758.2808 DIHED = 5395.6171 1-4 NB = 1780.9292 1-4 EEL = 24437.9264 VDWAALS = 30099.1599 EELEC = -312359.8501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 258364.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -195546.0454 EKtot = 49967.3193 EPtot = -245513.3646 BOND = 1350.0122 ANGLE = 3777.8071 DIHED = 5388.3127 1-4 NB = 1805.6333 1-4 EEL = 24370.3642 VDWAALS = 29634.0563 EELEC = -311839.5505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 258365.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -195544.2765 EKtot = 49832.4242 EPtot = -245376.7006 BOND = 1406.8277 ANGLE = 3689.1706 DIHED = 5351.5811 1-4 NB = 1794.0842 1-4 EEL = 24417.5508 VDWAALS = 29885.3064 EELEC = -311921.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 258366.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195545.8068 EKtot = 49852.1950 EPtot = -245398.0018 BOND = 1414.3232 ANGLE = 3695.7490 DIHED = 5430.4439 1-4 NB = 1792.0191 1-4 EEL = 24382.2008 VDWAALS = 29590.5189 EELEC = -311703.2565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 258367.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -195545.5502 EKtot = 50001.2470 EPtot = -245546.7972 BOND = 1412.1969 ANGLE = 3806.8691 DIHED = 5383.5900 1-4 NB = 1756.5177 1-4 EEL = 24342.1749 VDWAALS = 29846.8962 EELEC = -312095.0419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 258368.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -195547.8014 EKtot = 49829.9299 EPtot = -245377.7313 BOND = 1393.0021 ANGLE = 3700.0984 DIHED = 5421.9458 1-4 NB = 1807.2085 1-4 EEL = 24414.9591 VDWAALS = 29776.2999 EELEC = -311891.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 258369.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -195545.3275 EKtot = 50074.1643 EPtot = -245619.4917 BOND = 1382.6832 ANGLE = 3727.4478 DIHED = 5365.7450 1-4 NB = 1803.0041 1-4 EEL = 24399.3507 VDWAALS = 29793.8775 EELEC = -312091.6001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 258370.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -195544.5460 EKtot = 49885.7124 EPtot = -245430.2584 BOND = 1397.8845 ANGLE = 3705.2360 DIHED = 5379.0032 1-4 NB = 1804.1479 1-4 EEL = 24458.0371 VDWAALS = 30071.2162 EELEC = -312245.7834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 258371.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -195544.9412 EKtot = 50028.3747 EPtot = -245573.3159 BOND = 1447.2315 ANGLE = 3776.0835 DIHED = 5353.3700 1-4 NB = 1776.2635 1-4 EEL = 24347.5761 VDWAALS = 29547.9396 EELEC = -311821.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 258372.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -195544.9744 EKtot = 49905.2872 EPtot = -245450.2616 BOND = 1416.7331 ANGLE = 3786.9796 DIHED = 5365.4263 1-4 NB = 1795.5141 1-4 EEL = 24397.1393 VDWAALS = 29848.7232 EELEC = -312060.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 258373.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -195544.9615 EKtot = 49851.1184 EPtot = -245396.0799 BOND = 1421.7406 ANGLE = 3816.7834 DIHED = 5396.1142 1-4 NB = 1796.3786 1-4 EEL = 24460.7358 VDWAALS = 30041.7906 EELEC = -312329.6231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 258374.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -195545.3985 EKtot = 50088.3027 EPtot = -245633.7011 BOND = 1433.3490 ANGLE = 3759.8766 DIHED = 5385.2230 1-4 NB = 1795.6422 1-4 EEL = 24387.4550 VDWAALS = 30296.2003 EELEC = -312691.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 258375.000 TEMP(K) = 304.00 PRESS = 0.0 Etot = -195545.4801 EKtot = 50128.4569 EPtot = -245673.9370 BOND = 1437.5394 ANGLE = 3751.9751 DIHED = 5410.9179 1-4 NB = 1830.5166 1-4 EEL = 24428.8550 VDWAALS = 29834.2205 EELEC = -312367.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 258376.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -195545.7830 EKtot = 50059.5286 EPtot = -245605.3117 BOND = 1361.8847 ANGLE = 3764.4425 DIHED = 5379.5109 1-4 NB = 1799.9175 1-4 EEL = 24400.6128 VDWAALS = 29852.5046 EELEC = -312164.1847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 258377.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -195544.6201 EKtot = 50102.1451 EPtot = -245646.7652 BOND = 1369.9296 ANGLE = 3834.0942 DIHED = 5394.2384 1-4 NB = 1808.5940 1-4 EEL = 24376.4931 VDWAALS = 29999.2538 EELEC = -312429.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 258378.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -195544.5027 EKtot = 49984.4828 EPtot = -245528.9855 BOND = 1351.2913 ANGLE = 3772.2716 DIHED = 5396.2540 1-4 NB = 1819.4804 1-4 EEL = 24377.7862 VDWAALS = 30292.6093 EELEC = -312538.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 258379.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -195544.2609 EKtot = 49965.2477 EPtot = -245509.5087 BOND = 1439.6063 ANGLE = 3716.3269 DIHED = 5421.6262 1-4 NB = 1783.6624 1-4 EEL = 24338.1971 VDWAALS = 30185.6747 EELEC = -312394.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 258380.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -195543.5630 EKtot = 49850.1455 EPtot = -245393.7085 BOND = 1403.6593 ANGLE = 3825.2409 DIHED = 5359.4896 1-4 NB = 1806.9359 1-4 EEL = 24500.4393 VDWAALS = 30247.6552 EELEC = -312537.1287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2242E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 258381.000 TEMP(K) = 305.15 PRESS = 0.0 Etot = -195547.4073 EKtot = 50318.1515 EPtot = -245865.5588 BOND = 1393.7700 ANGLE = 3718.2747 DIHED = 5411.2957 1-4 NB = 1791.6293 1-4 EEL = 24396.3374 VDWAALS = 30080.8133 EELEC = -312657.6792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 258382.000 TEMP(K) = 303.97 PRESS = 0.0 Etot = -195544.6141 EKtot = 50123.6158 EPtot = -245668.2299 BOND = 1455.8933 ANGLE = 3687.0751 DIHED = 5384.2792 1-4 NB = 1794.9220 1-4 EEL = 24440.0469 VDWAALS = 30082.3657 EELEC = -312512.8121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 258383.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -195542.3055 EKtot = 49913.6033 EPtot = -245455.9088 BOND = 1479.6853 ANGLE = 3748.3427 DIHED = 5348.4782 1-4 NB = 1801.6225 1-4 EEL = 24332.7496 VDWAALS = 30113.3799 EELEC = -312280.1671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 258384.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -195543.3605 EKtot = 49839.7204 EPtot = -245383.0809 BOND = 1360.8086 ANGLE = 3763.2891 DIHED = 5370.2142 1-4 NB = 1800.9529 1-4 EEL = 24324.1130 VDWAALS = 30442.8075 EELEC = -312445.2661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 258385.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -195544.1631 EKtot = 49886.8683 EPtot = -245431.0314 BOND = 1368.2893 ANGLE = 3700.9400 DIHED = 5425.1024 1-4 NB = 1790.6035 1-4 EEL = 24380.8507 VDWAALS = 30007.6118 EELEC = -312104.4290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 258386.000 TEMP(K) = 304.11 PRESS = 0.0 Etot = -195545.4598 EKtot = 50145.8351 EPtot = -245691.2949 BOND = 1421.0777 ANGLE = 3739.4070 DIHED = 5383.7499 1-4 NB = 1790.8279 1-4 EEL = 24380.0651 VDWAALS = 29971.4674 EELEC = -312377.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 258387.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -195545.3322 EKtot = 49882.8911 EPtot = -245428.2232 BOND = 1424.1011 ANGLE = 3677.4154 DIHED = 5387.9908 1-4 NB = 1803.9330 1-4 EEL = 24329.6613 VDWAALS = 29853.1928 EELEC = -311904.5177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 258388.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -195543.9024 EKtot = 49989.6858 EPtot = -245533.5882 BOND = 1339.8050 ANGLE = 3725.7999 DIHED = 5383.0100 1-4 NB = 1817.1250 1-4 EEL = 24409.7030 VDWAALS = 30318.3306 EELEC = -312527.3617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 258389.000 TEMP(K) = 301.64 PRESS = 0.0 Etot = -195545.1466 EKtot = 49739.0976 EPtot = -245284.2442 BOND = 1405.4069 ANGLE = 3674.6576 DIHED = 5408.0857 1-4 NB = 1802.1735 1-4 EEL = 24387.4596 VDWAALS = 29558.0399 EELEC = -311520.0674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 258390.000 TEMP(K) = 301.03 PRESS = 0.0 Etot = -195543.9656 EKtot = 49638.3926 EPtot = -245182.3581 BOND = 1387.2467 ANGLE = 3746.7595 DIHED = 5354.0898 1-4 NB = 1795.9151 1-4 EEL = 24363.1849 VDWAALS = 29921.6763 EELEC = -311751.2304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 258391.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -195544.2216 EKtot = 49942.6121 EPtot = -245486.8337 BOND = 1411.6437 ANGLE = 3643.9244 DIHED = 5395.0082 1-4 NB = 1754.3052 1-4 EEL = 24337.1914 VDWAALS = 29986.5867 EELEC = -312015.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 258392.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -195544.0487 EKtot = 49842.7049 EPtot = -245386.7535 BOND = 1384.0889 ANGLE = 3743.8832 DIHED = 5414.9213 1-4 NB = 1773.1207 1-4 EEL = 24409.7381 VDWAALS = 29847.5032 EELEC = -311960.0090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 258393.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -195544.4877 EKtot = 50117.7658 EPtot = -245662.2535 BOND = 1407.7795 ANGLE = 3688.3984 DIHED = 5449.0080 1-4 NB = 1794.3136 1-4 EEL = 24350.4303 VDWAALS = 30369.0897 EELEC = -312721.2730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.3190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 258394.000 TEMP(K) = 301.96 PRESS = 0.0 Etot = -195544.8810 EKtot = 49792.8003 EPtot = -245337.6813 BOND = 1372.3355 ANGLE = 3742.2483 DIHED = 5375.4147 1-4 NB = 1799.2525 1-4 EEL = 24464.0430 VDWAALS = 29796.0329 EELEC = -311887.0083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 258395.000 TEMP(K) = 303.93 PRESS = 0.0 Etot = -195544.0545 EKtot = 50117.6793 EPtot = -245661.7338 BOND = 1395.6088 ANGLE = 3656.5375 DIHED = 5383.2914 1-4 NB = 1758.8195 1-4 EEL = 24349.0255 VDWAALS = 29666.1123 EELEC = -311871.1288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8975E-05 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 258396.000 TEMP(K) = 301.18 PRESS = 0.0 Etot = -195543.5770 EKtot = 49662.8562 EPtot = -245206.4332 BOND = 1416.9661 ANGLE = 3716.3966 DIHED = 5381.8431 1-4 NB = 1768.2725 1-4 EEL = 24425.1008 VDWAALS = 29969.2791 EELEC = -311884.2913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.1807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 258397.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -195543.8051 EKtot = 49889.5594 EPtot = -245433.3645 BOND = 1423.0362 ANGLE = 3716.1191 DIHED = 5425.0490 1-4 NB = 1788.2196 1-4 EEL = 24366.4279 VDWAALS = 30068.6836 EELEC = -312220.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 258398.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -195543.1902 EKtot = 49957.5033 EPtot = -245500.6935 BOND = 1409.0660 ANGLE = 3696.1674 DIHED = 5356.3893 1-4 NB = 1809.5718 1-4 EEL = 24421.7111 VDWAALS = 29811.3845 EELEC = -312004.9835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 258399.000 TEMP(K) = 301.86 PRESS = 0.0 Etot = -195543.4044 EKtot = 49776.3212 EPtot = -245319.7256 BOND = 1382.1587 ANGLE = 3674.5915 DIHED = 5403.1511 1-4 NB = 1822.1635 1-4 EEL = 24414.7283 VDWAALS = 30144.6489 EELEC = -312161.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 258400.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -195544.6334 EKtot = 50067.3809 EPtot = -245612.0143 BOND = 1335.3328 ANGLE = 3637.0514 DIHED = 5376.3194 1-4 NB = 1820.9292 1-4 EEL = 24445.1408 VDWAALS = 29927.8522 EELEC = -312154.6401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5664E-05 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 258400.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -195545.1280 EKtot = 49916.6868 EPtot = -245461.8148 BOND = 1398.1511 ANGLE = 3720.9363 DIHED = 5391.1864 1-4 NB = 1790.7820 1-4 EEL = 24387.6482 VDWAALS = 29904.1987 EELEC = -312054.7175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.2259E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 258400.000 TEMP(K) = 0.83 PRESS = 0.0 Etot = 0.9998 EKtot = 137.3233 EPtot = 137.5848 BOND = 30.7899 ANGLE = 45.5708 DIHED = 25.2050 1-4 NB = 18.3254 1-4 EEL = 48.5838 VDWAALS = 235.9107 EELEC = 290.7602 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 1.1797 Ewald error estimate: 0.5898E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 6894.20 33.67 | Nonbond 13075.63 63.87 | Bond 3.31 0.02 | Angle 32.66 0.16 | Dihedral 133.55 0.65 | Shake 101.86 0.50 | RunMD 230.68 1.13 | Other 1.07 0.01 | ------------------------------ | Total 20472.96 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 483.97 2.36 | Build List 572.95 2.80 | --------------------------------- | Total 1056.92 5.16 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 7304.73 35.68 | Exclude Masked 160.43 0.78 | Other 785.79 3.84 | --------------------------------- | Total 8250.96 40.30 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 211.29 1.03 | Grid Charges 192.20 0.94 | Scalar Sum 969.17 4.73 | Gradient Sum 295.20 1.44 | FFT 2066.15 10.09 | --------------------------------- | Total 3734.01 18.24 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 26.42 0.13 | Image Reassign 6.82 0.03 | FFT Reassign 0.03 0.00 | ------------------------------------ | Total 33.28 0.16 | Master Setup CPU time: 0.74 seconds | Master NonSetup CPU time: 21589.01 seconds | Master Total CPU time: 21589.75 seconds 6.00 hours | Master Setup wall time: 0 seconds | Master NonSetup wall time: 21666 seconds | Master Total wall time: 21666 seconds 6.02 hours