------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 11/22/2008 at 05:22:49 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod36.out | INPCRD: 116_1XCK_apo_temp320_prod35.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod36.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod36.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 = 500000, 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 = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 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 = 500000, 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 = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 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 = 69400.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 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) = 69401.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644601.5805 EKtot = 487895.8732 EPtot = -2132497.4537 BOND = 20244.9317 ANGLE = 54273.3129 DIHED = 76277.9360 1-4 NB = 25336.6675 1-4 EEL = 341261.5723 VDWAALS = 231553.3021 EELEC = -2881445.1761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4323E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 69402.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644597.9914 EKtot = 487725.8105 EPtot = -2132323.8019 BOND = 20449.9571 ANGLE = 54226.2152 DIHED = 76096.4035 1-4 NB = 25157.9580 1-4 EEL = 341144.6750 VDWAALS = 231119.2437 EELEC = -2880518.2544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 69403.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644599.9832 EKtot = 487349.2440 EPtot = -2131949.2273 BOND = 20315.9170 ANGLE = 54228.0300 DIHED = 76127.2922 1-4 NB = 25348.0659 1-4 EEL = 341458.9624 VDWAALS = 231334.5553 EELEC = -2880762.0500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 69404.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644602.8599 EKtot = 488103.1501 EPtot = -2132706.0100 BOND = 20544.4696 ANGLE = 54122.2791 DIHED = 76180.9781 1-4 NB = 25137.2199 1-4 EEL = 341001.2670 VDWAALS = 231869.1368 EELEC = -2881561.3605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 69405.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644598.2602 EKtot = 488761.1723 EPtot = -2133359.4325 BOND = 20595.2347 ANGLE = 54062.9560 DIHED = 76153.5197 1-4 NB = 25264.4365 1-4 EEL = 341237.4846 VDWAALS = 229628.5362 EELEC = -2880301.6002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 69406.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644599.2219 EKtot = 487520.9936 EPtot = -2132120.2155 BOND = 20361.4756 ANGLE = 54359.1958 DIHED = 76104.9141 1-4 NB = 25279.3869 1-4 EEL = 341150.3582 VDWAALS = 231136.6291 EELEC = -2880512.1752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 69407.000 TEMP(K) = 318.08 PRESS = 0.0 Etot = -1644600.1273 EKtot = 486571.3554 EPtot = -2131171.4827 BOND = 20236.6644 ANGLE = 54176.2535 DIHED = 76272.0109 1-4 NB = 25424.0141 1-4 EEL = 341366.2619 VDWAALS = 231250.9364 EELEC = -2879897.6237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 69408.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644605.0545 EKtot = 488176.9029 EPtot = -2132781.9574 BOND = 20275.9648 ANGLE = 54304.6102 DIHED = 76208.5638 1-4 NB = 25185.5302 1-4 EEL = 341141.6604 VDWAALS = 230751.4950 EELEC = -2880649.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 69409.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644604.4205 EKtot = 487737.8420 EPtot = -2132342.2625 BOND = 20181.6967 ANGLE = 54256.1090 DIHED = 76180.4098 1-4 NB = 25174.8599 1-4 EEL = 341507.1483 VDWAALS = 231565.3444 EELEC = -2881207.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 69410.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644601.9927 EKtot = 487777.9979 EPtot = -2132379.9906 BOND = 20438.5273 ANGLE = 54185.0653 DIHED = 76317.4169 1-4 NB = 25110.1030 1-4 EEL = 341232.3522 VDWAALS = 229859.7226 EELEC = -2879523.1778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 69411.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644602.8440 EKtot = 487260.7489 EPtot = -2131863.5929 BOND = 20328.7336 ANGLE = 54005.1108 DIHED = 76312.8834 1-4 NB = 25270.8877 1-4 EEL = 341286.0398 VDWAALS = 230993.9994 EELEC = -2880061.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 69412.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644597.0014 EKtot = 487796.1165 EPtot = -2132393.1180 BOND = 20459.3177 ANGLE = 53873.5776 DIHED = 76082.2426 1-4 NB = 25299.4212 1-4 EEL = 341305.5009 VDWAALS = 230093.0892 EELEC = -2879506.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 69413.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644601.9620 EKtot = 487484.7700 EPtot = -2132086.7319 BOND = 20535.6699 ANGLE = 54268.9243 DIHED = 76179.6334 1-4 NB = 25227.2696 1-4 EEL = 341191.8172 VDWAALS = 230877.6573 EELEC = -2880367.7036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 69414.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644602.4010 EKtot = 487862.8373 EPtot = -2132465.2383 BOND = 20363.1540 ANGLE = 54028.4851 DIHED = 76023.1833 1-4 NB = 25299.2237 1-4 EEL = 341075.0648 VDWAALS = 230128.4625 EELEC = -2879382.8116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4324E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 69415.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644597.1357 EKtot = 487611.1174 EPtot = -2132208.2530 BOND = 20519.8130 ANGLE = 54096.3306 DIHED = 76261.7528 1-4 NB = 25153.2550 1-4 EEL = 341242.4396 VDWAALS = 230811.9352 EELEC = -2880293.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 69416.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644599.3242 EKtot = 487370.7681 EPtot = -2131970.0923 BOND = 20405.0270 ANGLE = 54470.8632 DIHED = 76002.8457 1-4 NB = 25174.4213 1-4 EEL = 341038.0026 VDWAALS = 231040.4430 EELEC = -2880101.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 69417.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644598.1988 EKtot = 487943.2904 EPtot = -2132541.4892 BOND = 20737.4254 ANGLE = 54134.5017 DIHED = 76146.2109 1-4 NB = 25348.4084 1-4 EEL = 341213.2301 VDWAALS = 231818.0332 EELEC = -2881939.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 69418.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644603.1792 EKtot = 487480.2090 EPtot = -2132083.3882 BOND = 20180.6683 ANGLE = 54301.4362 DIHED = 76152.0007 1-4 NB = 25221.7312 1-4 EEL = 340964.3919 VDWAALS = 231256.2748 EELEC = -2880159.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 69419.000 TEMP(K) = 318.03 PRESS = 0.0 Etot = -1644594.9566 EKtot = 486498.7048 EPtot = -2131093.6614 BOND = 20353.9275 ANGLE = 54409.7850 DIHED = 76169.3005 1-4 NB = 25164.4446 1-4 EEL = 341363.7565 VDWAALS = 229187.1105 EELEC = -2877741.9859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 69420.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644600.0127 EKtot = 486854.3519 EPtot = -2131454.3647 BOND = 20493.2300 ANGLE = 53904.8502 DIHED = 76143.5994 1-4 NB = 25239.9808 1-4 EEL = 341672.4209 VDWAALS = 230483.8104 EELEC = -2879392.2564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 69421.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644603.5583 EKtot = 487656.0188 EPtot = -2132259.5771 BOND = 20457.6959 ANGLE = 54018.0370 DIHED = 76084.9374 1-4 NB = 25304.4009 1-4 EEL = 341413.9477 VDWAALS = 230929.0748 EELEC = -2880467.6708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 69422.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644599.9532 EKtot = 487776.4197 EPtot = -2132376.3729 BOND = 20376.2628 ANGLE = 54314.6755 DIHED = 76111.7233 1-4 NB = 25192.9399 1-4 EEL = 341249.0678 VDWAALS = 230374.1173 EELEC = -2879995.1594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 69423.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644598.7164 EKtot = 487192.5015 EPtot = -2131791.2179 BOND = 20450.5391 ANGLE = 54413.0013 DIHED = 76154.1996 1-4 NB = 25341.0339 1-4 EEL = 341574.9857 VDWAALS = 230969.8239 EELEC = -2880694.8014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 69424.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644605.6244 EKtot = 487998.2612 EPtot = -2132603.8855 BOND = 20532.1445 ANGLE = 54212.2374 DIHED = 76016.2750 1-4 NB = 25326.0308 1-4 EEL = 341095.9271 VDWAALS = 230492.2634 EELEC = -2880278.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 69425.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644605.7567 EKtot = 487912.3799 EPtot = -2132518.1367 BOND = 20381.6838 ANGLE = 54249.3628 DIHED = 76143.7039 1-4 NB = 25106.5505 1-4 EEL = 341337.1612 VDWAALS = 230898.5861 EELEC = -2880635.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 69426.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644606.9031 EKtot = 487783.2063 EPtot = -2132390.1093 BOND = 20436.2610 ANGLE = 53947.4286 DIHED = 76192.6043 1-4 NB = 25295.9958 1-4 EEL = 341592.8764 VDWAALS = 230604.7108 EELEC = -2880459.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 69427.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644600.1235 EKtot = 488061.4915 EPtot = -2132661.6151 BOND = 20623.0652 ANGLE = 54284.3179 DIHED = 76060.1625 1-4 NB = 25254.9873 1-4 EEL = 341190.6802 VDWAALS = 230793.9382 EELEC = -2880868.7663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 69428.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644602.3339 EKtot = 487578.2550 EPtot = -2132180.5889 BOND = 20749.3489 ANGLE = 54123.7499 DIHED = 76197.8290 1-4 NB = 25214.3687 1-4 EEL = 341457.1363 VDWAALS = 230425.6761 EELEC = -2880348.6978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 69429.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644602.8761 EKtot = 487320.6191 EPtot = -2131923.4952 BOND = 20333.2938 ANGLE = 54448.0044 DIHED = 76370.5056 1-4 NB = 25371.1053 1-4 EEL = 341533.0971 VDWAALS = 230165.6696 EELEC = -2880145.1711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 69430.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644604.7494 EKtot = 487803.9683 EPtot = -2132408.7177 BOND = 20384.9391 ANGLE = 54472.3463 DIHED = 76103.8945 1-4 NB = 25284.0238 1-4 EEL = 341404.2817 VDWAALS = 229418.9425 EELEC = -2879477.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 69431.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644602.0990 EKtot = 487504.2097 EPtot = -2132106.3087 BOND = 20409.8384 ANGLE = 54195.3264 DIHED = 76212.5206 1-4 NB = 25186.4303 1-4 EEL = 341241.9887 VDWAALS = 229968.0645 EELEC = -2879320.4775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 69432.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644598.0660 EKtot = 488399.2024 EPtot = -2132997.2684 BOND = 20460.2240 ANGLE = 54387.5018 DIHED = 76225.6891 1-4 NB = 25228.3112 1-4 EEL = 341472.5854 VDWAALS = 230907.6306 EELEC = -2881679.2105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 69433.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644604.1867 EKtot = 488694.9605 EPtot = -2133299.1472 BOND = 20291.2044 ANGLE = 54293.1347 DIHED = 76228.8425 1-4 NB = 25245.7037 1-4 EEL = 341410.4436 VDWAALS = 232017.5591 EELEC = -2882786.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 69434.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644601.1434 EKtot = 488094.3600 EPtot = -2132695.5034 BOND = 20650.8620 ANGLE = 54315.3193 DIHED = 76312.9099 1-4 NB = 25213.2142 1-4 EEL = 341443.9333 VDWAALS = 229339.9067 EELEC = -2879971.6487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 69435.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644602.9516 EKtot = 487414.5967 EPtot = -2132017.5483 BOND = 20524.4203 ANGLE = 54304.6590 DIHED = 76186.2134 1-4 NB = 25220.2038 1-4 EEL = 341277.3101 VDWAALS = 230523.0009 EELEC = -2880053.3557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 69436.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644601.7874 EKtot = 487849.9260 EPtot = -2132451.7134 BOND = 20604.6536 ANGLE = 54578.6482 DIHED = 76317.4196 1-4 NB = 25260.8691 1-4 EEL = 341505.9556 VDWAALS = 230754.6496 EELEC = -2881473.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 69437.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644608.4994 EKtot = 487385.4912 EPtot = -2131993.9906 BOND = 20646.7971 ANGLE = 54359.0714 DIHED = 76185.4379 1-4 NB = 25349.1870 1-4 EEL = 341548.6309 VDWAALS = 229902.1802 EELEC = -2879985.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 69438.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644601.9038 EKtot = 487549.8754 EPtot = -2132151.7792 BOND = 20421.7612 ANGLE = 54368.3139 DIHED = 76074.6649 1-4 NB = 25284.1929 1-4 EEL = 341300.0661 VDWAALS = 230333.9317 EELEC = -2879934.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 69439.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644606.2798 EKtot = 487747.1360 EPtot = -2132353.4158 BOND = 20282.0945 ANGLE = 54311.5586 DIHED = 76237.5675 1-4 NB = 25288.3237 1-4 EEL = 341360.0320 VDWAALS = 230481.9413 EELEC = -2880314.9333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 69440.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644601.0895 EKtot = 487664.4669 EPtot = -2132265.5563 BOND = 20477.8077 ANGLE = 54592.7234 DIHED = 76280.7733 1-4 NB = 25295.9912 1-4 EEL = 341339.6547 VDWAALS = 230849.8520 EELEC = -2881102.3587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 69441.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644603.4596 EKtot = 487918.6225 EPtot = -2132522.0821 BOND = 20320.9840 ANGLE = 54282.4346 DIHED = 76254.6263 1-4 NB = 25386.5462 1-4 EEL = 341725.7400 VDWAALS = 230704.7516 EELEC = -2881197.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 69442.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644603.1232 EKtot = 487322.2453 EPtot = -2131925.3685 BOND = 20565.8350 ANGLE = 53999.9726 DIHED = 76293.0154 1-4 NB = 25324.5943 1-4 EEL = 341557.4167 VDWAALS = 230791.9808 EELEC = -2880458.1833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 69443.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644602.8132 EKtot = 487678.2078 EPtot = -2132281.0209 BOND = 20490.6911 ANGLE = 54286.5494 DIHED = 76229.4187 1-4 NB = 25181.5730 1-4 EEL = 341089.0494 VDWAALS = 230845.6112 EELEC = -2880403.9138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 69444.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644600.8752 EKtot = 487588.9400 EPtot = -2132189.8152 BOND = 20437.8722 ANGLE = 54339.2857 DIHED = 76161.4459 1-4 NB = 25372.6585 1-4 EEL = 341518.9672 VDWAALS = 231090.3947 EELEC = -2881110.4394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 69445.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644600.3481 EKtot = 487946.5379 EPtot = -2132546.8860 BOND = 20434.8185 ANGLE = 54270.2066 DIHED = 76136.1288 1-4 NB = 25249.2641 1-4 EEL = 341339.9283 VDWAALS = 231129.4021 EELEC = -2881106.6344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 69446.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644604.6059 EKtot = 488064.5913 EPtot = -2132669.1972 BOND = 20247.8893 ANGLE = 54301.2596 DIHED = 76034.9252 1-4 NB = 25360.3359 1-4 EEL = 341681.7144 VDWAALS = 231548.0840 EELEC = -2881843.4055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 69447.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644601.1768 EKtot = 487578.7661 EPtot = -2132179.9429 BOND = 20476.7596 ANGLE = 54180.4373 DIHED = 76197.2065 1-4 NB = 25232.3506 1-4 EEL = 341215.0152 VDWAALS = 231316.9100 EELEC = -2880798.6222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 69448.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644603.3761 EKtot = 487877.1456 EPtot = -2132480.5217 BOND = 20221.6060 ANGLE = 54261.1821 DIHED = 76202.7026 1-4 NB = 25255.0987 1-4 EEL = 341405.6041 VDWAALS = 229807.7291 EELEC = -2879634.4442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 69449.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644601.4487 EKtot = 488101.9646 EPtot = -2132703.4133 BOND = 20421.9196 ANGLE = 54232.0046 DIHED = 76080.0515 1-4 NB = 25223.9674 1-4 EEL = 341239.4710 VDWAALS = 230717.7493 EELEC = -2880618.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 69450.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644598.1934 EKtot = 486907.0144 EPtot = -2131505.2078 BOND = 20248.5431 ANGLE = 54344.1572 DIHED = 76237.5642 1-4 NB = 25219.9920 1-4 EEL = 341287.4373 VDWAALS = 231233.5373 EELEC = -2880076.4389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 69451.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644596.8232 EKtot = 487326.4940 EPtot = -2131923.3172 BOND = 20463.0716 ANGLE = 54297.0119 DIHED = 76142.2738 1-4 NB = 25118.5231 1-4 EEL = 340993.9488 VDWAALS = 230284.7554 EELEC = -2879222.9017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 69452.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644599.9915 EKtot = 487655.5610 EPtot = -2132255.5525 BOND = 20330.6604 ANGLE = 54300.7690 DIHED = 76112.7333 1-4 NB = 25203.6261 1-4 EEL = 341245.1450 VDWAALS = 230440.4106 EELEC = -2879888.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 69453.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644598.9203 EKtot = 487490.8194 EPtot = -2132089.7397 BOND = 20453.2531 ANGLE = 54281.1270 DIHED = 76172.3868 1-4 NB = 25315.4147 1-4 EEL = 341243.8590 VDWAALS = 231010.7424 EELEC = -2880566.5226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 69454.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644599.7914 EKtot = 487784.8614 EPtot = -2132384.6527 BOND = 20392.5020 ANGLE = 54667.8726 DIHED = 76307.6487 1-4 NB = 25259.9408 1-4 EEL = 341023.9238 VDWAALS = 231530.8442 EELEC = -2881567.3848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 69455.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644599.5594 EKtot = 487418.9545 EPtot = -2132018.5138 BOND = 20377.7895 ANGLE = 54497.0834 DIHED = 76020.5318 1-4 NB = 25282.4655 1-4 EEL = 341359.1779 VDWAALS = 231677.5796 EELEC = -2881233.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 69456.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644603.6458 EKtot = 487439.6782 EPtot = -2132043.3240 BOND = 20437.5085 ANGLE = 54800.9695 DIHED = 76409.6029 1-4 NB = 25309.5068 1-4 EEL = 341142.9963 VDWAALS = 230225.2787 EELEC = -2880369.1868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 69457.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644608.6733 EKtot = 487685.1748 EPtot = -2132293.8481 BOND = 20379.2898 ANGLE = 54171.8356 DIHED = 76140.4817 1-4 NB = 25304.8607 1-4 EEL = 341201.1922 VDWAALS = 230199.6075 EELEC = -2879691.1155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 69458.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644609.0151 EKtot = 487378.3664 EPtot = -2131987.3815 BOND = 20441.9168 ANGLE = 54361.9283 DIHED = 76052.4217 1-4 NB = 25354.0037 1-4 EEL = 341259.7836 VDWAALS = 230713.1875 EELEC = -2880170.6230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 69459.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644598.0477 EKtot = 487599.7374 EPtot = -2132197.7851 BOND = 20522.6142 ANGLE = 54325.9280 DIHED = 76434.3276 1-4 NB = 25358.0012 1-4 EEL = 341114.3681 VDWAALS = 231019.8031 EELEC = -2880972.8273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 69460.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644602.9230 EKtot = 487451.7480 EPtot = -2132054.6710 BOND = 20594.2988 ANGLE = 54395.4669 DIHED = 76211.9100 1-4 NB = 25268.6427 1-4 EEL = 341096.5798 VDWAALS = 230801.1670 EELEC = -2880422.7361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 69461.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644601.5444 EKtot = 487158.9944 EPtot = -2131760.5388 BOND = 20502.1071 ANGLE = 54199.7117 DIHED = 76208.4725 1-4 NB = 25241.5029 1-4 EEL = 341462.0727 VDWAALS = 230647.7963 EELEC = -2880022.2020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 69462.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644600.3724 EKtot = 487225.4738 EPtot = -2131825.8462 BOND = 20394.4187 ANGLE = 54451.8474 DIHED = 76395.5616 1-4 NB = 25304.4379 1-4 EEL = 341019.9659 VDWAALS = 229926.2208 EELEC = -2879318.2985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 69463.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644606.4442 EKtot = 488412.2273 EPtot = -2133018.6714 BOND = 20377.5722 ANGLE = 54088.6665 DIHED = 76143.8125 1-4 NB = 25271.0119 1-4 EEL = 341608.8644 VDWAALS = 229479.5355 EELEC = -2879988.1345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 69464.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644600.0427 EKtot = 487889.8788 EPtot = -2132489.9215 BOND = 20452.2230 ANGLE = 54452.8229 DIHED = 76174.5697 1-4 NB = 25226.3387 1-4 EEL = 341047.1456 VDWAALS = 231481.7071 EELEC = -2881324.7285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 69465.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644601.3477 EKtot = 488066.9276 EPtot = -2132668.2753 BOND = 20545.6138 ANGLE = 54161.8303 DIHED = 76351.1534 1-4 NB = 25293.7861 1-4 EEL = 341146.2435 VDWAALS = 231050.7620 EELEC = -2881217.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 69466.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644604.7119 EKtot = 488055.2320 EPtot = -2132659.9439 BOND = 20461.5392 ANGLE = 54471.3362 DIHED = 76166.1534 1-4 NB = 25258.2476 1-4 EEL = 341299.0197 VDWAALS = 230568.0803 EELEC = -2880884.3203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 69467.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644605.0545 EKtot = 488030.5910 EPtot = -2132635.6456 BOND = 20488.2492 ANGLE = 54504.5228 DIHED = 76344.6631 1-4 NB = 25280.0622 1-4 EEL = 341259.7257 VDWAALS = 230552.8860 EELEC = -2881065.7545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 69468.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644609.2020 EKtot = 487675.8395 EPtot = -2132285.0415 BOND = 20407.9268 ANGLE = 54241.1671 DIHED = 76191.7540 1-4 NB = 25314.4692 1-4 EEL = 341432.9251 VDWAALS = 230169.7598 EELEC = -2880043.0435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 69469.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644604.6055 EKtot = 487691.3777 EPtot = -2132295.9833 BOND = 20537.2930 ANGLE = 54384.8573 DIHED = 76223.9109 1-4 NB = 25243.2324 1-4 EEL = 340943.3455 VDWAALS = 229312.7891 EELEC = -2878941.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 69470.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644606.0102 EKtot = 488150.7507 EPtot = -2132756.7609 BOND = 20406.8454 ANGLE = 54047.8757 DIHED = 76208.5204 1-4 NB = 25387.9196 1-4 EEL = 341478.6020 VDWAALS = 230827.0572 EELEC = -2881113.5814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 69471.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644598.1408 EKtot = 487553.8904 EPtot = -2132152.0313 BOND = 20588.6473 ANGLE = 54415.1425 DIHED = 76217.8699 1-4 NB = 25087.0937 1-4 EEL = 341019.3167 VDWAALS = 231519.0915 EELEC = -2880999.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 69472.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644598.0053 EKtot = 487236.2601 EPtot = -2131834.2654 BOND = 20694.9917 ANGLE = 54186.5578 DIHED = 75998.2140 1-4 NB = 25285.1371 1-4 EEL = 341243.8409 VDWAALS = 229648.1379 EELEC = -2878891.1448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 69473.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644605.6231 EKtot = 487426.0359 EPtot = -2132031.6590 BOND = 20502.5915 ANGLE = 54380.5930 DIHED = 76229.5042 1-4 NB = 25301.0743 1-4 EEL = 341160.0752 VDWAALS = 230464.2002 EELEC = -2880069.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 69474.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644598.6876 EKtot = 487249.6626 EPtot = -2131848.3503 BOND = 20637.3549 ANGLE = 54412.6368 DIHED = 76120.7041 1-4 NB = 25163.3478 1-4 EEL = 340874.2314 VDWAALS = 229874.1203 EELEC = -2878930.7456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 69475.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644603.1159 EKtot = 487580.3188 EPtot = -2132183.4347 BOND = 20538.8952 ANGLE = 54318.6635 DIHED = 76385.6876 1-4 NB = 25284.6046 1-4 EEL = 341217.7926 VDWAALS = 229415.6250 EELEC = -2879344.7031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 69476.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644605.1443 EKtot = 486666.1297 EPtot = -2131271.2740 BOND = 20450.6460 ANGLE = 54574.6586 DIHED = 76222.3814 1-4 NB = 25262.3841 1-4 EEL = 341171.2468 VDWAALS = 231644.4066 EELEC = -2880596.9974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 69477.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644603.4006 EKtot = 487339.5793 EPtot = -2131942.9800 BOND = 20658.1484 ANGLE = 54552.2924 DIHED = 76173.5465 1-4 NB = 25262.7733 1-4 EEL = 341324.2096 VDWAALS = 231003.8111 EELEC = -2880917.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 69478.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644605.8473 EKtot = 488115.0455 EPtot = -2132720.8928 BOND = 20558.4092 ANGLE = 54282.7247 DIHED = 76242.4926 1-4 NB = 25310.5959 1-4 EEL = 341318.6289 VDWAALS = 229583.3487 EELEC = -2880017.0928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 69479.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644603.4594 EKtot = 488400.5648 EPtot = -2133004.0242 BOND = 20352.3567 ANGLE = 54210.9096 DIHED = 76162.3442 1-4 NB = 25336.6650 1-4 EEL = 341097.4363 VDWAALS = 230869.4053 EELEC = -2881033.1413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 69480.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644602.2654 EKtot = 487575.9036 EPtot = -2132178.1691 BOND = 20335.8820 ANGLE = 54177.2068 DIHED = 76165.0602 1-4 NB = 25298.0224 1-4 EEL = 341172.8367 VDWAALS = 230450.1071 EELEC = -2879777.2842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 69481.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644599.6528 EKtot = 487076.3367 EPtot = -2131675.9895 BOND = 20605.9847 ANGLE = 54513.5332 DIHED = 76257.0928 1-4 NB = 25287.9856 1-4 EEL = 341407.9485 VDWAALS = 229250.8963 EELEC = -2878999.4306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 69482.000 TEMP(K) = 318.17 PRESS = 0.0 Etot = -1644597.6015 EKtot = 486717.9409 EPtot = -2131315.5424 BOND = 20426.1536 ANGLE = 54664.3761 DIHED = 76151.2774 1-4 NB = 25242.0476 1-4 EEL = 341384.5420 VDWAALS = 230671.6152 EELEC = -2879855.5543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 69483.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644603.9144 EKtot = 487544.0925 EPtot = -2132148.0070 BOND = 20426.7172 ANGLE = 54754.4634 DIHED = 76146.6891 1-4 NB = 25189.0348 1-4 EEL = 341212.3505 VDWAALS = 230975.1969 EELEC = -2880852.4589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 69484.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644593.1297 EKtot = 487363.7880 EPtot = -2131956.9178 BOND = 20588.6055 ANGLE = 54667.4962 DIHED = 76231.7643 1-4 NB = 25215.9591 1-4 EEL = 341271.2868 VDWAALS = 230836.6222 EELEC = -2880768.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 69485.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644602.5586 EKtot = 488407.8712 EPtot = -2133010.4298 BOND = 20474.0018 ANGLE = 54683.3288 DIHED = 76269.3198 1-4 NB = 25145.5735 1-4 EEL = 341055.6662 VDWAALS = 230548.8542 EELEC = -2881187.1742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 69486.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644606.3950 EKtot = 487426.9985 EPtot = -2132033.3934 BOND = 20324.5261 ANGLE = 54480.8780 DIHED = 76313.4478 1-4 NB = 25243.2572 1-4 EEL = 341195.3211 VDWAALS = 229990.7465 EELEC = -2879581.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 69487.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644601.0252 EKtot = 487141.2103 EPtot = -2131742.2355 BOND = 20316.2387 ANGLE = 54714.0404 DIHED = 76297.8794 1-4 NB = 25296.5073 1-4 EEL = 341104.9175 VDWAALS = 230018.4609 EELEC = -2879490.2798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 69488.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644606.8372 EKtot = 487735.6872 EPtot = -2132342.5244 BOND = 20568.9954 ANGLE = 54313.3793 DIHED = 76403.1701 1-4 NB = 25229.9300 1-4 EEL = 341180.2460 VDWAALS = 231406.2776 EELEC = -2881444.5228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 69489.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644606.2621 EKtot = 488181.5476 EPtot = -2132787.8098 BOND = 20590.5471 ANGLE = 54285.7857 DIHED = 76331.7157 1-4 NB = 25293.4880 1-4 EEL = 341027.1614 VDWAALS = 229890.2697 EELEC = -2880206.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 69490.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644603.7854 EKtot = 488261.9971 EPtot = -2132865.7825 BOND = 20328.7226 ANGLE = 54359.7907 DIHED = 76302.8258 1-4 NB = 25297.4257 1-4 EEL = 341311.7933 VDWAALS = 231192.0855 EELEC = -2881658.4261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 69491.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644602.1797 EKtot = 487589.0834 EPtot = -2132191.2630 BOND = 20452.1493 ANGLE = 54195.6549 DIHED = 76231.9294 1-4 NB = 25222.9106 1-4 EEL = 341326.3543 VDWAALS = 231584.8562 EELEC = -2881205.1177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 69492.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644602.1956 EKtot = 487902.5019 EPtot = -2132504.6975 BOND = 20433.2295 ANGLE = 54123.6926 DIHED = 76156.9413 1-4 NB = 25209.4563 1-4 EEL = 341091.2301 VDWAALS = 230341.7202 EELEC = -2879860.9675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 69493.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644598.5079 EKtot = 487645.3472 EPtot = -2132243.8551 BOND = 20366.2311 ANGLE = 54383.4425 DIHED = 76096.6374 1-4 NB = 25380.2834 1-4 EEL = 341180.0074 VDWAALS = 231479.8010 EELEC = -2881130.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 69494.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644604.3888 EKtot = 488597.2097 EPtot = -2133201.5985 BOND = 20517.2287 ANGLE = 54220.5730 DIHED = 76194.5797 1-4 NB = 25236.3615 1-4 EEL = 341408.5684 VDWAALS = 230795.2796 EELEC = -2881574.1894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 69495.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644601.1646 EKtot = 487147.1674 EPtot = -2131748.3321 BOND = 20472.7520 ANGLE = 54186.2511 DIHED = 76253.2778 1-4 NB = 25279.7593 1-4 EEL = 341459.3154 VDWAALS = 231731.6204 EELEC = -2881131.3081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 69496.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644606.0431 EKtot = 488053.2239 EPtot = -2132659.2670 BOND = 20491.3878 ANGLE = 54207.2173 DIHED = 76190.5620 1-4 NB = 25221.6470 1-4 EEL = 341201.7127 VDWAALS = 230549.6690 EELEC = -2880521.4629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 69497.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644602.6600 EKtot = 487834.1876 EPtot = -2132436.8476 BOND = 20527.3846 ANGLE = 54170.2307 DIHED = 76205.7157 1-4 NB = 25181.2317 1-4 EEL = 341156.1436 VDWAALS = 230543.4866 EELEC = -2880221.0404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 69498.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644608.0601 EKtot = 487626.4241 EPtot = -2132234.4842 BOND = 20427.4639 ANGLE = 54078.3278 DIHED = 76302.0262 1-4 NB = 25292.9885 1-4 EEL = 341173.4132 VDWAALS = 230553.8643 EELEC = -2880062.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 69499.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644598.8941 EKtot = 487471.8687 EPtot = -2132070.7628 BOND = 20622.6628 ANGLE = 54481.3237 DIHED = 76157.3503 1-4 NB = 25221.6088 1-4 EEL = 341309.6444 VDWAALS = 230661.8769 EELEC = -2880525.2298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 69500.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644604.9178 EKtot = 488342.7245 EPtot = -2132947.6423 BOND = 20366.3465 ANGLE = 54418.2720 DIHED = 76148.8892 1-4 NB = 25242.4926 1-4 EEL = 341356.2418 VDWAALS = 229815.2169 EELEC = -2880295.1013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 69501.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644596.1900 EKtot = 487998.0725 EPtot = -2132594.2625 BOND = 20497.3364 ANGLE = 54529.7394 DIHED = 76180.3604 1-4 NB = 25194.6266 1-4 EEL = 341437.1000 VDWAALS = 231722.2803 EELEC = -2882155.7057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 69502.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644608.8569 EKtot = 488690.7441 EPtot = -2133299.6011 BOND = 20372.5948 ANGLE = 54250.6298 DIHED = 76140.8100 1-4 NB = 25175.4888 1-4 EEL = 341128.7071 VDWAALS = 231198.1833 EELEC = -2881566.0148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 69503.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644603.4816 EKtot = 487885.6493 EPtot = -2132489.1308 BOND = 20502.2435 ANGLE = 53923.4615 DIHED = 76208.6470 1-4 NB = 25173.0305 1-4 EEL = 341386.8514 VDWAALS = 230465.4296 EELEC = -2880148.7943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 69504.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644602.6654 EKtot = 488071.1716 EPtot = -2132673.8370 BOND = 20411.1863 ANGLE = 54229.3602 DIHED = 76218.8103 1-4 NB = 25212.6955 1-4 EEL = 341339.4376 VDWAALS = 230924.4859 EELEC = -2881009.8129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 69505.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644604.2645 EKtot = 487727.7167 EPtot = -2132331.9812 BOND = 20476.8020 ANGLE = 54567.7681 DIHED = 76075.0938 1-4 NB = 25223.5849 1-4 EEL = 341086.2428 VDWAALS = 229209.3624 EELEC = -2878970.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 69506.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644606.5218 EKtot = 487763.7751 EPtot = -2132370.2969 BOND = 20324.1562 ANGLE = 54089.6277 DIHED = 76198.3850 1-4 NB = 25243.5832 1-4 EEL = 341427.6847 VDWAALS = 230484.3345 EELEC = -2880138.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 69507.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644598.9432 EKtot = 486960.1172 EPtot = -2131559.0604 BOND = 20592.3570 ANGLE = 54266.9474 DIHED = 76309.3835 1-4 NB = 25255.0909 1-4 EEL = 340964.2286 VDWAALS = 230531.2250 EELEC = -2879478.2929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 69508.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644595.3098 EKtot = 487337.7134 EPtot = -2131933.0232 BOND = 20414.6864 ANGLE = 54286.1689 DIHED = 76186.2321 1-4 NB = 25255.6310 1-4 EEL = 341388.2726 VDWAALS = 231135.5912 EELEC = -2880599.6053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 69509.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644598.1363 EKtot = 487619.0169 EPtot = -2132217.1532 BOND = 20491.9842 ANGLE = 54483.6123 DIHED = 76097.5688 1-4 NB = 25303.9685 1-4 EEL = 341380.2228 VDWAALS = 230690.2890 EELEC = -2880664.7986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 69510.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644603.5301 EKtot = 487832.4518 EPtot = -2132435.9819 BOND = 20329.5573 ANGLE = 54137.0151 DIHED = 76216.3771 1-4 NB = 25336.2006 1-4 EEL = 341398.7292 VDWAALS = 231186.2968 EELEC = -2881040.1581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 69511.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644600.4452 EKtot = 487880.5271 EPtot = -2132480.9724 BOND = 20467.1636 ANGLE = 54453.8811 DIHED = 76267.4325 1-4 NB = 25254.6900 1-4 EEL = 341214.5468 VDWAALS = 231125.7782 EELEC = -2881264.4647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 69512.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644603.9361 EKtot = 488281.5087 EPtot = -2132885.4449 BOND = 20341.9612 ANGLE = 54355.9106 DIHED = 76298.4338 1-4 NB = 25219.5822 1-4 EEL = 341251.6125 VDWAALS = 229779.7269 EELEC = -2880132.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 69513.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644603.4546 EKtot = 487825.6049 EPtot = -2132429.0594 BOND = 20583.7633 ANGLE = 54029.3435 DIHED = 76109.7578 1-4 NB = 25273.7438 1-4 EEL = 341187.2430 VDWAALS = 230751.0069 EELEC = -2880363.9178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 69514.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644610.0817 EKtot = 488573.6354 EPtot = -2133183.7171 BOND = 20283.3448 ANGLE = 54129.7694 DIHED = 76136.2890 1-4 NB = 25297.1087 1-4 EEL = 341205.6180 VDWAALS = 230031.1790 EELEC = -2880267.0261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 69515.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644602.9072 EKtot = 487146.0850 EPtot = -2131748.9922 BOND = 20480.8000 ANGLE = 54428.3518 DIHED = 76173.3302 1-4 NB = 25280.2400 1-4 EEL = 341169.5854 VDWAALS = 231041.5842 EELEC = -2880322.8838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 69516.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644603.8519 EKtot = 488448.0361 EPtot = -2133051.8879 BOND = 20349.1710 ANGLE = 54455.1878 DIHED = 76303.2800 1-4 NB = 25184.7327 1-4 EEL = 341220.8824 VDWAALS = 230279.7235 EELEC = -2880844.8653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 69517.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644605.0855 EKtot = 487429.5734 EPtot = -2132034.6589 BOND = 20347.3500 ANGLE = 54334.1253 DIHED = 76102.2603 1-4 NB = 25211.4944 1-4 EEL = 341483.4943 VDWAALS = 229589.7303 EELEC = -2879103.1135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 69518.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644605.4791 EKtot = 487424.2515 EPtot = -2132029.7306 BOND = 20374.8302 ANGLE = 54031.2540 DIHED = 75988.6484 1-4 NB = 25276.9641 1-4 EEL = 341281.9486 VDWAALS = 230675.5102 EELEC = -2879658.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 69519.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644598.3837 EKtot = 487757.2496 EPtot = -2132355.6333 BOND = 20425.7268 ANGLE = 54274.1005 DIHED = 76070.0218 1-4 NB = 25280.7450 1-4 EEL = 340995.8227 VDWAALS = 229731.5419 EELEC = -2879133.5921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 69520.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644605.4041 EKtot = 487304.6328 EPtot = -2131910.0369 BOND = 20387.4354 ANGLE = 54082.5487 DIHED = 76298.2450 1-4 NB = 25161.5794 1-4 EEL = 341317.3400 VDWAALS = 229143.4010 EELEC = -2878300.5864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 69521.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644602.0800 EKtot = 487884.2477 EPtot = -2132486.3277 BOND = 20501.3066 ANGLE = 54247.7822 DIHED = 76118.9238 1-4 NB = 25198.6488 1-4 EEL = 341373.6316 VDWAALS = 230719.9211 EELEC = -2880646.5419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 69522.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644604.2316 EKtot = 487217.6225 EPtot = -2131821.8541 BOND = 20409.3233 ANGLE = 54069.3512 DIHED = 76325.9165 1-4 NB = 25192.7349 1-4 EEL = 341250.3300 VDWAALS = 231021.3404 EELEC = -2880090.8505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 69523.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644600.7714 EKtot = 487491.1650 EPtot = -2132091.9363 BOND = 20550.1716 ANGLE = 54187.5625 DIHED = 76085.4041 1-4 NB = 25241.5322 1-4 EEL = 341478.2918 VDWAALS = 230526.2325 EELEC = -2880161.1311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 69524.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644606.7681 EKtot = 486834.3019 EPtot = -2131441.0700 BOND = 20313.5161 ANGLE = 53937.0782 DIHED = 76191.9173 1-4 NB = 25209.9786 1-4 EEL = 341393.6492 VDWAALS = 230751.4013 EELEC = -2879238.6108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 69525.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644600.5674 EKtot = 487518.8738 EPtot = -2132119.4412 BOND = 20503.7334 ANGLE = 54271.6566 DIHED = 76092.6312 1-4 NB = 25251.5940 1-4 EEL = 341212.7873 VDWAALS = 230266.8915 EELEC = -2879718.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 69526.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644600.3045 EKtot = 487038.5682 EPtot = -2131638.8727 BOND = 20633.6320 ANGLE = 54493.2284 DIHED = 76110.4580 1-4 NB = 25187.4978 1-4 EEL = 341314.8656 VDWAALS = 231653.2259 EELEC = -2881031.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 69527.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644602.4229 EKtot = 487718.7563 EPtot = -2132321.1792 BOND = 20530.3238 ANGLE = 53980.8207 DIHED = 76281.0804 1-4 NB = 25243.7583 1-4 EEL = 341047.9131 VDWAALS = 230504.6991 EELEC = -2879909.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 69528.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644601.6881 EKtot = 486649.9651 EPtot = -2131251.6532 BOND = 20535.9099 ANGLE = 54322.2744 DIHED = 76239.4654 1-4 NB = 25194.1724 1-4 EEL = 341125.0616 VDWAALS = 229494.3419 EELEC = -2878162.8787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 69529.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644597.4926 EKtot = 487904.8882 EPtot = -2132502.3807 BOND = 20346.7343 ANGLE = 54144.4263 DIHED = 76191.8981 1-4 NB = 25187.0083 1-4 EEL = 341400.6024 VDWAALS = 229867.4294 EELEC = -2879640.4797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 69530.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644599.7032 EKtot = 486842.2933 EPtot = -2131441.9966 BOND = 20507.1109 ANGLE = 54022.3199 DIHED = 76195.4075 1-4 NB = 25210.3812 1-4 EEL = 341333.9506 VDWAALS = 229814.1613 EELEC = -2878525.3279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 69531.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644596.1158 EKtot = 487473.7433 EPtot = -2132069.8590 BOND = 20423.5190 ANGLE = 54295.4305 DIHED = 76130.3511 1-4 NB = 25244.8936 1-4 EEL = 341089.1989 VDWAALS = 230036.4070 EELEC = -2879289.6591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 69532.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644605.5518 EKtot = 488187.1835 EPtot = -2132792.7353 BOND = 20500.7460 ANGLE = 54137.9537 DIHED = 76126.7526 1-4 NB = 25256.6919 1-4 EEL = 341291.7248 VDWAALS = 231354.4870 EELEC = -2881461.0914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 69533.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644600.1100 EKtot = 487330.6317 EPtot = -2131930.7418 BOND = 20549.4455 ANGLE = 53957.4636 DIHED = 76207.9885 1-4 NB = 25188.4614 1-4 EEL = 341460.0712 VDWAALS = 231061.3189 EELEC = -2880355.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 69534.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644607.2525 EKtot = 488441.6944 EPtot = -2133048.9468 BOND = 20373.6504 ANGLE = 54215.8005 DIHED = 76085.5608 1-4 NB = 25070.7410 1-4 EEL = 341290.0936 VDWAALS = 229985.2641 EELEC = -2880070.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 69535.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644602.2840 EKtot = 487875.2209 EPtot = -2132477.5048 BOND = 20398.9015 ANGLE = 54024.3623 DIHED = 76127.7177 1-4 NB = 25182.2413 1-4 EEL = 341343.3694 VDWAALS = 229986.3989 EELEC = -2879540.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 69536.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644603.5880 EKtot = 488194.6600 EPtot = -2132798.2480 BOND = 20470.0149 ANGLE = 54101.5032 DIHED = 76067.8761 1-4 NB = 25113.5830 1-4 EEL = 340945.8337 VDWAALS = 231785.3087 EELEC = -2881282.3676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 69537.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644609.6517 EKtot = 488165.3073 EPtot = -2132774.9590 BOND = 20281.0406 ANGLE = 54134.1558 DIHED = 76251.3700 1-4 NB = 25227.7703 1-4 EEL = 341018.0726 VDWAALS = 231778.2255 EELEC = -2881465.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4160E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 69538.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644599.7167 EKtot = 487900.1270 EPtot = -2132499.8437 BOND = 20350.9270 ANGLE = 54134.6767 DIHED = 76304.0446 1-4 NB = 25289.5320 1-4 EEL = 341158.3409 VDWAALS = 231023.3510 EELEC = -2880760.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 69539.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644597.3996 EKtot = 486964.5580 EPtot = -2131561.9576 BOND = 20470.3360 ANGLE = 54084.9198 DIHED = 76045.2007 1-4 NB = 25295.6314 1-4 EEL = 341113.4429 VDWAALS = 231296.5486 EELEC = -2879868.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 69540.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644602.5968 EKtot = 487998.9278 EPtot = -2132601.5245 BOND = 20259.4736 ANGLE = 54034.1002 DIHED = 76252.4178 1-4 NB = 25277.0149 1-4 EEL = 341266.3369 VDWAALS = 230763.9448 EELEC = -2880454.8127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 69541.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644603.0953 EKtot = 487692.5669 EPtot = -2132295.6622 BOND = 20388.2269 ANGLE = 54016.5623 DIHED = 76018.3548 1-4 NB = 25214.1500 1-4 EEL = 341405.9408 VDWAALS = 229778.3211 EELEC = -2879117.2182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 69542.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644601.4909 EKtot = 487480.0829 EPtot = -2132081.5738 BOND = 20488.0103 ANGLE = 53992.6015 DIHED = 76112.0489 1-4 NB = 25240.2123 1-4 EEL = 341438.1770 VDWAALS = 228159.2711 EELEC = -2877511.8949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 69543.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644602.7549 EKtot = 487976.1021 EPtot = -2132578.8570 BOND = 20275.8454 ANGLE = 54048.1394 DIHED = 76009.6758 1-4 NB = 25191.2719 1-4 EEL = 341096.9957 VDWAALS = 230722.7907 EELEC = -2879923.5759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5113E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 69544.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644600.7226 EKtot = 487358.6399 EPtot = -2131959.3625 BOND = 20406.7942 ANGLE = 54082.2955 DIHED = 76105.9070 1-4 NB = 25220.4206 1-4 EEL = 341165.4123 VDWAALS = 228639.1236 EELEC = -2877579.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 69545.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644600.3774 EKtot = 487159.6393 EPtot = -2131760.0167 BOND = 20576.4722 ANGLE = 54091.9577 DIHED = 76230.4679 1-4 NB = 25222.0906 1-4 EEL = 341213.3997 VDWAALS = 229397.4602 EELEC = -2878491.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 69546.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644604.0199 EKtot = 488513.7034 EPtot = -2133117.7233 BOND = 20298.6401 ANGLE = 53791.7997 DIHED = 76078.3271 1-4 NB = 25306.3274 1-4 EEL = 341193.2630 VDWAALS = 230276.7845 EELEC = -2880062.8652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 69547.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644594.5799 EKtot = 487472.9289 EPtot = -2132067.5088 BOND = 20398.7429 ANGLE = 54252.3155 DIHED = 76279.8761 1-4 NB = 25218.5694 1-4 EEL = 341458.9305 VDWAALS = 230912.6558 EELEC = -2880588.5990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 69548.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644596.7785 EKtot = 487812.0901 EPtot = -2132408.8686 BOND = 20277.6533 ANGLE = 53990.4183 DIHED = 76204.2530 1-4 NB = 25289.4387 1-4 EEL = 341141.0935 VDWAALS = 231275.1093 EELEC = -2880586.8347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 69549.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644599.4697 EKtot = 488224.8766 EPtot = -2132824.3464 BOND = 20259.4596 ANGLE = 54389.4240 DIHED = 76120.4565 1-4 NB = 25252.9869 1-4 EEL = 341110.6815 VDWAALS = 231302.4806 EELEC = -2881259.8356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 69550.000 TEMP(K) = 318.16 PRESS = 0.0 Etot = -1644602.2829 EKtot = 486697.9171 EPtot = -2131300.2000 BOND = 20169.5816 ANGLE = 54121.9455 DIHED = 76431.6996 1-4 NB = 25273.8327 1-4 EEL = 341187.0546 VDWAALS = 230771.5338 EELEC = -2879255.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 69551.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644599.1057 EKtot = 487203.6308 EPtot = -2131802.7364 BOND = 20444.2171 ANGLE = 54085.5312 DIHED = 76043.0224 1-4 NB = 25242.4313 1-4 EEL = 341246.3872 VDWAALS = 230658.5046 EELEC = -2879522.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 69552.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644593.3331 EKtot = 487491.8262 EPtot = -2132085.1593 BOND = 20391.4383 ANGLE = 54261.5030 DIHED = 75983.0309 1-4 NB = 25280.0976 1-4 EEL = 341107.8345 VDWAALS = 230961.7751 EELEC = -2880070.8386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 69553.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644592.0133 EKtot = 486753.0282 EPtot = -2131345.0415 BOND = 20446.1865 ANGLE = 54165.9368 DIHED = 76134.2062 1-4 NB = 25234.1361 1-4 EEL = 341343.5282 VDWAALS = 229135.8636 EELEC = -2877804.8990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 69554.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644599.6323 EKtot = 488176.4871 EPtot = -2132776.1194 BOND = 20400.0072 ANGLE = 54100.9693 DIHED = 76284.5279 1-4 NB = 25382.1711 1-4 EEL = 341484.5698 VDWAALS = 229416.0244 EELEC = -2879844.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 69555.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644594.1120 EKtot = 487035.6078 EPtot = -2131629.7198 BOND = 20419.5144 ANGLE = 54306.8152 DIHED = 76180.3946 1-4 NB = 25235.0309 1-4 EEL = 341209.7380 VDWAALS = 231038.6986 EELEC = -2880019.9116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 69556.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644603.4683 EKtot = 488453.4858 EPtot = -2133056.9541 BOND = 20237.7182 ANGLE = 54377.8439 DIHED = 76167.0984 1-4 NB = 25367.1886 1-4 EEL = 341406.5602 VDWAALS = 231344.4976 EELEC = -2881957.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 69557.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644603.2747 EKtot = 487915.8386 EPtot = -2132519.1133 BOND = 20562.1183 ANGLE = 54111.3345 DIHED = 76216.7214 1-4 NB = 25220.8667 1-4 EEL = 341018.7532 VDWAALS = 230845.1357 EELEC = -2880494.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 69558.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644602.7811 EKtot = 488457.0735 EPtot = -2133059.8546 BOND = 20581.1563 ANGLE = 53956.8466 DIHED = 76101.3791 1-4 NB = 25391.4575 1-4 EEL = 341622.7794 VDWAALS = 230316.2601 EELEC = -2881029.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 69559.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644602.4004 EKtot = 487475.7922 EPtot = -2132078.1926 BOND = 20475.1222 ANGLE = 54162.3305 DIHED = 76253.6249 1-4 NB = 25228.8674 1-4 EEL = 341244.3627 VDWAALS = 230296.2278 EELEC = -2879738.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 69560.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644596.9974 EKtot = 488041.2477 EPtot = -2132638.2451 BOND = 20350.9308 ANGLE = 54389.7456 DIHED = 76276.2846 1-4 NB = 25157.3099 1-4 EEL = 341153.5238 VDWAALS = 230678.6493 EELEC = -2880644.6891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 69561.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644599.5170 EKtot = 487800.1261 EPtot = -2132399.6431 BOND = 20233.5939 ANGLE = 54265.1950 DIHED = 76056.7047 1-4 NB = 25228.4787 1-4 EEL = 341549.1113 VDWAALS = 230213.7482 EELEC = -2879946.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 69562.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644600.7553 EKtot = 487162.2373 EPtot = -2131762.9926 BOND = 20244.8644 ANGLE = 54106.9566 DIHED = 76159.6745 1-4 NB = 25293.7507 1-4 EEL = 341451.8197 VDWAALS = 231086.2379 EELEC = -2880106.2965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 69563.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644608.1588 EKtot = 487996.1023 EPtot = -2132604.2611 BOND = 20274.8251 ANGLE = 54457.8445 DIHED = 76143.1751 1-4 NB = 25233.7651 1-4 EEL = 341196.3446 VDWAALS = 228480.3726 EELEC = -2878390.5881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 69564.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644596.6764 EKtot = 487455.3678 EPtot = -2132052.0442 BOND = 20474.7844 ANGLE = 54282.3062 DIHED = 76340.5093 1-4 NB = 25165.9377 1-4 EEL = 341337.2712 VDWAALS = 230453.8725 EELEC = -2880106.7256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 69565.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644605.1799 EKtot = 488735.2543 EPtot = -2133340.4342 BOND = 20416.4570 ANGLE = 54149.1003 DIHED = 76162.5698 1-4 NB = 25414.1803 1-4 EEL = 341303.6878 VDWAALS = 231413.2757 EELEC = -2882199.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 69566.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644601.1564 EKtot = 487638.3618 EPtot = -2132239.5182 BOND = 20494.0825 ANGLE = 54100.2468 DIHED = 76192.7570 1-4 NB = 25259.9210 1-4 EEL = 341014.2780 VDWAALS = 230252.7667 EELEC = -2879553.5702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 69567.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644602.4777 EKtot = 488113.4672 EPtot = -2132715.9449 BOND = 20463.4824 ANGLE = 53941.3226 DIHED = 76094.3625 1-4 NB = 25347.7252 1-4 EEL = 341361.7302 VDWAALS = 230496.1113 EELEC = -2880420.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 69568.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644604.2592 EKtot = 487208.7978 EPtot = -2131813.0570 BOND = 20435.4693 ANGLE = 54098.8102 DIHED = 76235.5441 1-4 NB = 25311.2357 1-4 EEL = 341054.0815 VDWAALS = 230759.3750 EELEC = -2879707.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 69569.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644602.5377 EKtot = 487019.9338 EPtot = -2131622.4715 BOND = 20383.6822 ANGLE = 54364.2330 DIHED = 76238.2317 1-4 NB = 25291.1388 1-4 EEL = 341256.5671 VDWAALS = 229485.9253 EELEC = -2878642.2496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 69570.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644598.0828 EKtot = 487398.7111 EPtot = -2131996.7939 BOND = 20534.1309 ANGLE = 53887.7175 DIHED = 76282.2431 1-4 NB = 25265.3946 1-4 EEL = 341161.5127 VDWAALS = 231203.7995 EELEC = -2880331.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 69571.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644602.7397 EKtot = 487120.8061 EPtot = -2131723.5458 BOND = 20388.9591 ANGLE = 53914.7077 DIHED = 76261.2089 1-4 NB = 25215.2190 1-4 EEL = 341271.2419 VDWAALS = 229028.1497 EELEC = -2877803.0321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 69572.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644600.7410 EKtot = 487949.5908 EPtot = -2132550.3319 BOND = 20336.0203 ANGLE = 53965.0375 DIHED = 76140.1886 1-4 NB = 25196.0161 1-4 EEL = 341287.7446 VDWAALS = 229552.2790 EELEC = -2879027.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 69573.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644600.5521 EKtot = 486822.2180 EPtot = -2131422.7700 BOND = 20444.1906 ANGLE = 54079.8757 DIHED = 76295.6764 1-4 NB = 25315.0042 1-4 EEL = 341036.1650 VDWAALS = 230020.9644 EELEC = -2878614.6464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 69574.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644604.3326 EKtot = 488372.0182 EPtot = -2132976.3509 BOND = 20622.7014 ANGLE = 53893.0522 DIHED = 76097.4657 1-4 NB = 25177.5547 1-4 EEL = 341283.2793 VDWAALS = 230044.9435 EELEC = -2880095.3476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 69575.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644604.2629 EKtot = 487341.0985 EPtot = -2131945.3614 BOND = 20414.2500 ANGLE = 54323.2131 DIHED = 76149.5603 1-4 NB = 25102.6672 1-4 EEL = 341082.2599 VDWAALS = 228734.5932 EELEC = -2877751.9052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 69576.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644601.1891 EKtot = 486817.8734 EPtot = -2131419.0625 BOND = 20477.0133 ANGLE = 54045.8766 DIHED = 76148.4390 1-4 NB = 25299.4119 1-4 EEL = 341287.4310 VDWAALS = 229899.7398 EELEC = -2878576.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 69577.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644601.2496 EKtot = 488070.3012 EPtot = -2132671.5508 BOND = 20272.7359 ANGLE = 54100.8477 DIHED = 76353.2681 1-4 NB = 25238.4394 1-4 EEL = 341381.0407 VDWAALS = 229891.4034 EELEC = -2879909.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 69578.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644603.5032 EKtot = 488358.0207 EPtot = -2132961.5239 BOND = 20399.1329 ANGLE = 54191.1598 DIHED = 76118.0394 1-4 NB = 25215.0639 1-4 EEL = 341063.6886 VDWAALS = 231048.5282 EELEC = -2880997.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 69579.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644598.6121 EKtot = 487656.1811 EPtot = -2132254.7932 BOND = 20472.1742 ANGLE = 54229.5943 DIHED = 76169.0895 1-4 NB = 25250.3086 1-4 EEL = 341106.5439 VDWAALS = 230764.1474 EELEC = -2880246.6512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 69580.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644598.4842 EKtot = 487961.3287 EPtot = -2132559.8129 BOND = 20291.1763 ANGLE = 54278.0406 DIHED = 75956.7939 1-4 NB = 25338.6986 1-4 EEL = 341273.9644 VDWAALS = 229586.6118 EELEC = -2879285.0985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 69581.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644603.8169 EKtot = 487993.2698 EPtot = -2132597.0867 BOND = 20216.7844 ANGLE = 53995.8356 DIHED = 76318.0731 1-4 NB = 25334.7068 1-4 EEL = 341078.9269 VDWAALS = 231946.9242 EELEC = -2881488.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 69582.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644602.0566 EKtot = 488108.0519 EPtot = -2132710.1084 BOND = 20247.3832 ANGLE = 54023.6941 DIHED = 76045.6700 1-4 NB = 25228.2268 1-4 EEL = 341441.0046 VDWAALS = 230041.3334 EELEC = -2879737.4206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 69583.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644604.7954 EKtot = 488596.8020 EPtot = -2133201.5974 BOND = 20380.1681 ANGLE = 53813.9284 DIHED = 76117.2034 1-4 NB = 25302.4961 1-4 EEL = 341404.5422 VDWAALS = 231171.1815 EELEC = -2881391.1171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 69584.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644600.5150 EKtot = 487840.4193 EPtot = -2132440.9343 BOND = 20420.5573 ANGLE = 53870.0776 DIHED = 76031.0548 1-4 NB = 25208.0394 1-4 EEL = 341096.4935 VDWAALS = 230813.0452 EELEC = -2879880.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 69585.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644604.0026 EKtot = 488652.1209 EPtot = -2133256.1235 BOND = 20265.7095 ANGLE = 54190.5022 DIHED = 76174.8864 1-4 NB = 25204.6988 1-4 EEL = 341320.0246 VDWAALS = 232155.5754 EELEC = -2882567.5205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 69586.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644596.6840 EKtot = 487692.0895 EPtot = -2132288.7735 BOND = 20379.6128 ANGLE = 54309.3525 DIHED = 76148.9001 1-4 NB = 25177.4198 1-4 EEL = 341086.9819 VDWAALS = 231731.5576 EELEC = -2881122.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 69587.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644597.9386 EKtot = 487427.9608 EPtot = -2132025.8994 BOND = 20452.4043 ANGLE = 53973.6431 DIHED = 76153.3197 1-4 NB = 25276.1026 1-4 EEL = 341303.7448 VDWAALS = 230683.6172 EELEC = -2879868.7310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 69588.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644605.2569 EKtot = 488220.7082 EPtot = -2132825.9650 BOND = 20418.2810 ANGLE = 54195.2036 DIHED = 76070.9751 1-4 NB = 25247.8699 1-4 EEL = 341178.1052 VDWAALS = 230160.2243 EELEC = -2880096.6241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 69589.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644603.0808 EKtot = 487931.2987 EPtot = -2132534.3795 BOND = 20237.3954 ANGLE = 54324.3237 DIHED = 76235.9395 1-4 NB = 25204.7541 1-4 EEL = 341122.5140 VDWAALS = 230998.1330 EELEC = -2880657.4392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 69590.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644604.0323 EKtot = 488001.0352 EPtot = -2132605.0675 BOND = 20680.4271 ANGLE = 54246.6815 DIHED = 76182.7881 1-4 NB = 25288.6945 1-4 EEL = 340944.2920 VDWAALS = 230822.6878 EELEC = -2880770.6384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 69591.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644595.1250 EKtot = 487651.4492 EPtot = -2132246.5742 BOND = 20406.7073 ANGLE = 54136.7760 DIHED = 76121.7335 1-4 NB = 25240.2216 1-4 EEL = 341544.6269 VDWAALS = 230607.5533 EELEC = -2880304.1929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 69592.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644596.7762 EKtot = 487239.0360 EPtot = -2131835.8122 BOND = 20336.4502 ANGLE = 54379.7478 DIHED = 76222.5984 1-4 NB = 25322.9389 1-4 EEL = 341048.8501 VDWAALS = 230003.0255 EELEC = -2879149.4231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 69593.000 TEMP(K) = 318.08 PRESS = 0.0 Etot = -1644598.3899 EKtot = 486583.3453 EPtot = -2131181.7352 BOND = 20571.1217 ANGLE = 54398.6320 DIHED = 76362.4886 1-4 NB = 25129.3063 1-4 EEL = 340924.0679 VDWAALS = 231039.9850 EELEC = -2879607.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 69594.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644607.7440 EKtot = 488743.5931 EPtot = -2133351.3370 BOND = 20393.8680 ANGLE = 54169.7686 DIHED = 76266.1692 1-4 NB = 25219.9749 1-4 EEL = 340935.9126 VDWAALS = 230500.6167 EELEC = -2880837.6471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 69595.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644606.7902 EKtot = 487430.1375 EPtot = -2132036.9277 BOND = 20356.5957 ANGLE = 53905.4793 DIHED = 76197.7281 1-4 NB = 25424.9069 1-4 EEL = 341507.1892 VDWAALS = 230376.1951 EELEC = -2879805.0219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 69596.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644599.8553 EKtot = 487695.8345 EPtot = -2132295.6898 BOND = 20557.3023 ANGLE = 54250.7908 DIHED = 76270.3392 1-4 NB = 25219.6841 1-4 EEL = 340876.1462 VDWAALS = 230757.1078 EELEC = -2880227.0603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 69597.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644606.3893 EKtot = 487723.9676 EPtot = -2132330.3570 BOND = 20344.6100 ANGLE = 54286.3215 DIHED = 76173.8624 1-4 NB = 25426.9449 1-4 EEL = 341516.0031 VDWAALS = 230121.1679 EELEC = -2880199.2668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 69598.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644602.1611 EKtot = 488267.2720 EPtot = -2132869.4331 BOND = 20492.7892 ANGLE = 54584.3165 DIHED = 76234.4009 1-4 NB = 25325.6208 1-4 EEL = 341383.3792 VDWAALS = 231046.1110 EELEC = -2881936.0509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 69599.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644602.0548 EKtot = 487926.0930 EPtot = -2132528.1478 BOND = 20314.8007 ANGLE = 54402.9366 DIHED = 76304.9470 1-4 NB = 25342.9108 1-4 EEL = 341295.2706 VDWAALS = 231075.0326 EELEC = -2881264.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 69600.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644603.4779 EKtot = 488253.3667 EPtot = -2132856.8446 BOND = 20300.3580 ANGLE = 54528.9104 DIHED = 76108.3900 1-4 NB = 25301.1673 1-4 EEL = 341260.5924 VDWAALS = 231181.8200 EELEC = -2881538.0828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 69601.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644602.9194 EKtot = 487733.5459 EPtot = -2132336.4653 BOND = 20565.7929 ANGLE = 54035.7431 DIHED = 76088.3824 1-4 NB = 25289.7501 1-4 EEL = 341044.7452 VDWAALS = 230315.2384 EELEC = -2879676.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 69602.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644604.3373 EKtot = 488718.7691 EPtot = -2133323.1064 BOND = 20654.7052 ANGLE = 54288.3329 DIHED = 76081.1375 1-4 NB = 25219.7347 1-4 EEL = 341255.2253 VDWAALS = 229182.4948 EELEC = -2880004.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 69603.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644602.3080 EKtot = 486965.2435 EPtot = -2131567.5515 BOND = 20435.3975 ANGLE = 54323.3114 DIHED = 76121.1530 1-4 NB = 25377.7775 1-4 EEL = 341313.8479 VDWAALS = 230054.2424 EELEC = -2879193.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 69604.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644599.6791 EKtot = 487280.6939 EPtot = -2131880.3730 BOND = 20475.6254 ANGLE = 54460.5002 DIHED = 75988.8116 1-4 NB = 25284.8683 1-4 EEL = 341367.1065 VDWAALS = 229745.1884 EELEC = -2879202.4734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 69605.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644597.6799 EKtot = 487366.8446 EPtot = -2131964.5245 BOND = 20576.0848 ANGLE = 54211.2667 DIHED = 76177.6072 1-4 NB = 25169.6199 1-4 EEL = 340923.0624 VDWAALS = 229605.3344 EELEC = -2878627.4999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 69606.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644602.7984 EKtot = 487649.7524 EPtot = -2132252.5508 BOND = 20391.5272 ANGLE = 54385.0696 DIHED = 76140.2734 1-4 NB = 25213.0622 1-4 EEL = 340978.1368 VDWAALS = 231046.5476 EELEC = -2880407.1675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 69607.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644599.9667 EKtot = 487304.1842 EPtot = -2131904.1509 BOND = 20343.4837 ANGLE = 54447.7482 DIHED = 76315.5182 1-4 NB = 25361.5011 1-4 EEL = 341249.8765 VDWAALS = 231298.2248 EELEC = -2880920.5035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 69608.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644606.5883 EKtot = 487826.9776 EPtot = -2132433.5660 BOND = 20477.8776 ANGLE = 54405.5481 DIHED = 76082.9163 1-4 NB = 25334.1542 1-4 EEL = 341413.3213 VDWAALS = 232072.8470 EELEC = -2882220.2305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 69609.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644598.4168 EKtot = 488052.5181 EPtot = -2132650.9350 BOND = 20570.3647 ANGLE = 54471.7236 DIHED = 76317.5091 1-4 NB = 25188.5200 1-4 EEL = 340998.0813 VDWAALS = 231116.6169 EELEC = -2881313.7507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 69610.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644594.9881 EKtot = 487510.1229 EPtot = -2132105.1110 BOND = 20645.1096 ANGLE = 54204.4493 DIHED = 76439.8343 1-4 NB = 25288.9739 1-4 EEL = 341286.9642 VDWAALS = 231454.9909 EELEC = -2881425.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 69611.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644595.3430 EKtot = 487891.4958 EPtot = -2132486.8388 BOND = 20295.5220 ANGLE = 54420.6314 DIHED = 76355.9394 1-4 NB = 25422.0201 1-4 EEL = 341289.4627 VDWAALS = 230525.1128 EELEC = -2880795.5272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 69612.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644597.5013 EKtot = 487488.4784 EPtot = -2132085.9796 BOND = 20622.4109 ANGLE = 54406.4476 DIHED = 76248.2586 1-4 NB = 25303.5319 1-4 EEL = 341162.7382 VDWAALS = 230377.2350 EELEC = -2880206.6018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 69613.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644600.9793 EKtot = 488141.8189 EPtot = -2132742.7982 BOND = 20391.4144 ANGLE = 54301.5705 DIHED = 76235.7023 1-4 NB = 25328.6759 1-4 EEL = 341198.1206 VDWAALS = 231265.2813 EELEC = -2881463.5631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 69614.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644604.8005 EKtot = 488046.2304 EPtot = -2132651.0309 BOND = 20663.9636 ANGLE = 54153.3522 DIHED = 76042.3764 1-4 NB = 25299.1733 1-4 EEL = 341305.3476 VDWAALS = 230324.9776 EELEC = -2880440.2216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 69615.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644602.7386 EKtot = 487632.3191 EPtot = -2132235.0577 BOND = 20417.6585 ANGLE = 54605.2006 DIHED = 76164.7296 1-4 NB = 25379.5318 1-4 EEL = 341352.4215 VDWAALS = 229462.8147 EELEC = -2879617.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 69616.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644600.5911 EKtot = 488021.4613 EPtot = -2132622.0524 BOND = 20577.7285 ANGLE = 54288.6533 DIHED = 76217.6655 1-4 NB = 25175.0266 1-4 EEL = 341058.4336 VDWAALS = 230114.3752 EELEC = -2880053.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 69617.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644599.8896 EKtot = 487594.9953 EPtot = -2132194.8848 BOND = 20650.0252 ANGLE = 54436.2958 DIHED = 76274.2018 1-4 NB = 25319.8804 1-4 EEL = 341165.0388 VDWAALS = 231071.6615 EELEC = -2881111.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 69618.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644604.4952 EKtot = 487681.9153 EPtot = -2132286.4105 BOND = 20440.1905 ANGLE = 54530.2682 DIHED = 76207.8079 1-4 NB = 25228.2027 1-4 EEL = 341071.4912 VDWAALS = 231022.7978 EELEC = -2880787.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 69619.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644600.9595 EKtot = 487962.2345 EPtot = -2132563.1941 BOND = 20617.9583 ANGLE = 54333.9506 DIHED = 76222.9480 1-4 NB = 25206.3531 1-4 EEL = 340954.8814 VDWAALS = 230118.7292 EELEC = -2880018.0146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 69620.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644601.0430 EKtot = 487274.3675 EPtot = -2131875.4105 BOND = 20583.8091 ANGLE = 54943.5199 DIHED = 76296.5144 1-4 NB = 25115.0314 1-4 EEL = 340694.7483 VDWAALS = 230327.8256 EELEC = -2879836.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 69621.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644599.1404 EKtot = 487661.9094 EPtot = -2132261.0498 BOND = 20730.7974 ANGLE = 54304.1839 DIHED = 76293.3063 1-4 NB = 25366.7234 1-4 EEL = 341210.9732 VDWAALS = 230409.6414 EELEC = -2880576.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 69622.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644606.4686 EKtot = 488108.8928 EPtot = -2132715.3615 BOND = 20418.9741 ANGLE = 54274.0158 DIHED = 76233.2492 1-4 NB = 25251.3188 1-4 EEL = 341243.1611 VDWAALS = 231100.8551 EELEC = -2881236.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 69623.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644602.2793 EKtot = 487742.4542 EPtot = -2132344.7335 BOND = 20560.3896 ANGLE = 54799.8315 DIHED = 76353.8904 1-4 NB = 25145.2046 1-4 EEL = 341029.3696 VDWAALS = 229928.1507 EELEC = -2880161.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 69624.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644601.7936 EKtot = 487927.1182 EPtot = -2132528.9118 BOND = 20574.7541 ANGLE = 54717.2818 DIHED = 76254.1603 1-4 NB = 25156.5765 1-4 EEL = 340815.2147 VDWAALS = 230936.4567 EELEC = -2880983.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 69625.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644599.7126 EKtot = 487990.9389 EPtot = -2132590.6515 BOND = 20640.0306 ANGLE = 54480.4371 DIHED = 76310.9905 1-4 NB = 25369.9919 1-4 EEL = 340951.5601 VDWAALS = 230266.6492 EELEC = -2880610.3108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 69626.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644605.2721 EKtot = 487658.3745 EPtot = -2132263.6466 BOND = 20434.2025 ANGLE = 54382.2683 DIHED = 76361.5745 1-4 NB = 25314.5596 1-4 EEL = 341067.0224 VDWAALS = 231013.6837 EELEC = -2880836.9575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 69627.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644601.6440 EKtot = 487726.1591 EPtot = -2132327.8031 BOND = 20634.0749 ANGLE = 54130.9591 DIHED = 76180.9063 1-4 NB = 25300.6054 1-4 EEL = 341278.3348 VDWAALS = 230688.4199 EELEC = -2880541.1035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 69628.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644602.5233 EKtot = 487269.5515 EPtot = -2131872.0748 BOND = 20599.3300 ANGLE = 54241.7246 DIHED = 76354.5745 1-4 NB = 25193.7609 1-4 EEL = 340886.7612 VDWAALS = 231596.0707 EELEC = -2880744.2967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 69629.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644610.9197 EKtot = 488589.1203 EPtot = -2133200.0400 BOND = 20613.3365 ANGLE = 54099.1301 DIHED = 76190.3563 1-4 NB = 25237.2818 1-4 EEL = 341050.4239 VDWAALS = 231105.5736 EELEC = -2881496.1421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 69630.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644603.7862 EKtot = 487667.4526 EPtot = -2132271.2388 BOND = 20195.5811 ANGLE = 54552.3626 DIHED = 76209.8601 1-4 NB = 25339.2963 1-4 EEL = 341096.8238 VDWAALS = 231310.0063 EELEC = -2880975.1691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 69631.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644603.5332 EKtot = 487838.9690 EPtot = -2132442.5022 BOND = 20582.2231 ANGLE = 53953.5065 DIHED = 76181.0452 1-4 NB = 25354.9804 1-4 EEL = 341238.9108 VDWAALS = 230643.4450 EELEC = -2880396.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 69632.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644596.7976 EKtot = 487665.7484 EPtot = -2132262.5460 BOND = 20310.7885 ANGLE = 54380.2580 DIHED = 76368.9529 1-4 NB = 25233.3936 1-4 EEL = 340945.1953 VDWAALS = 230172.9274 EELEC = -2879674.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 69633.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644594.4293 EKtot = 487458.4215 EPtot = -2132052.8509 BOND = 20528.5312 ANGLE = 54709.3069 DIHED = 76065.4169 1-4 NB = 25321.4230 1-4 EEL = 341053.2519 VDWAALS = 230671.3471 EELEC = -2880402.1279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 69634.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644599.6262 EKtot = 487929.1293 EPtot = -2132528.7554 BOND = 20483.3069 ANGLE = 54170.6258 DIHED = 76208.7115 1-4 NB = 25267.9460 1-4 EEL = 340927.8098 VDWAALS = 231392.3270 EELEC = -2880979.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 69635.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644592.5450 EKtot = 487879.2539 EPtot = -2132471.7988 BOND = 20554.4678 ANGLE = 54242.1288 DIHED = 76176.3264 1-4 NB = 25311.1940 1-4 EEL = 341126.2280 VDWAALS = 231063.7558 EELEC = -2880945.8997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 69636.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644603.7230 EKtot = 487662.1642 EPtot = -2132265.8872 BOND = 20495.0033 ANGLE = 54286.3537 DIHED = 76137.1998 1-4 NB = 25228.8553 1-4 EEL = 341037.6736 VDWAALS = 231026.1387 EELEC = -2880477.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 69637.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644601.0026 EKtot = 486960.2439 EPtot = -2131561.2464 BOND = 20407.3937 ANGLE = 54326.9959 DIHED = 76087.9498 1-4 NB = 25256.2620 1-4 EEL = 341346.5841 VDWAALS = 229585.9681 EELEC = -2878572.4000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 69638.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644602.0759 EKtot = 487602.8921 EPtot = -2132204.9680 BOND = 20484.4718 ANGLE = 54394.6272 DIHED = 76202.8358 1-4 NB = 25299.9694 1-4 EEL = 341054.2570 VDWAALS = 229733.1347 EELEC = -2879374.2638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 69639.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644604.4430 EKtot = 487641.0509 EPtot = -2132245.4939 BOND = 20263.8583 ANGLE = 54178.0974 DIHED = 76077.8672 1-4 NB = 25286.9654 1-4 EEL = 341199.0733 VDWAALS = 230726.6734 EELEC = -2879978.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 69640.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644597.0347 EKtot = 488182.1256 EPtot = -2132779.1603 BOND = 20550.4034 ANGLE = 54145.2406 DIHED = 76215.6372 1-4 NB = 25231.3324 1-4 EEL = 341174.3246 VDWAALS = 230423.2860 EELEC = -2880519.3845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 69641.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644601.7845 EKtot = 487560.0205 EPtot = -2132161.8050 BOND = 20370.2728 ANGLE = 54267.5797 DIHED = 76103.2333 1-4 NB = 25294.8121 1-4 EEL = 341455.3268 VDWAALS = 230308.2523 EELEC = -2879961.2820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 69642.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644600.3268 EKtot = 488034.0898 EPtot = -2132634.4166 BOND = 20632.5311 ANGLE = 54130.2641 DIHED = 76294.0591 1-4 NB = 25268.5879 1-4 EEL = 341121.8551 VDWAALS = 232057.9877 EELEC = -2882139.7017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 69643.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644599.2228 EKtot = 487208.9794 EPtot = -2131808.2022 BOND = 20570.1960 ANGLE = 54256.0655 DIHED = 76244.6007 1-4 NB = 25286.2297 1-4 EEL = 341163.9134 VDWAALS = 230540.2245 EELEC = -2879869.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 69644.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644590.8729 EKtot = 487578.8348 EPtot = -2132169.7077 BOND = 20539.0360 ANGLE = 54535.5985 DIHED = 76318.6553 1-4 NB = 25220.2311 1-4 EEL = 340952.1574 VDWAALS = 230812.0303 EELEC = -2880547.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 69645.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644598.9369 EKtot = 488432.9738 EPtot = -2133031.9107 BOND = 20603.7057 ANGLE = 54246.3031 DIHED = 76164.1673 1-4 NB = 25234.0871 1-4 EEL = 341117.7208 VDWAALS = 231165.9836 EELEC = -2881563.8781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 69646.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644600.3037 EKtot = 488168.6234 EPtot = -2132768.9271 BOND = 20329.6989 ANGLE = 54319.6624 DIHED = 76161.6157 1-4 NB = 25303.5799 1-4 EEL = 340939.0929 VDWAALS = 230920.5807 EELEC = -2880743.1576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 69647.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644597.5933 EKtot = 488259.8877 EPtot = -2132857.4810 BOND = 20533.5815 ANGLE = 54121.5977 DIHED = 76052.2210 1-4 NB = 25290.6177 1-4 EEL = 341188.7859 VDWAALS = 229816.0853 EELEC = -2879860.3701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 69648.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644601.0283 EKtot = 487843.6614 EPtot = -2132444.6897 BOND = 20390.3451 ANGLE = 53925.0216 DIHED = 75952.4724 1-4 NB = 25244.4753 1-4 EEL = 341169.9044 VDWAALS = 230631.7505 EELEC = -2879758.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 69649.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644597.5826 EKtot = 488130.4440 EPtot = -2132728.0267 BOND = 20513.9037 ANGLE = 54158.4350 DIHED = 76045.0159 1-4 NB = 25325.2848 1-4 EEL = 341098.8085 VDWAALS = 231382.1618 EELEC = -2881251.6364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 69650.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644600.1628 EKtot = 487949.6008 EPtot = -2132549.7637 BOND = 20470.2653 ANGLE = 54078.4478 DIHED = 76116.9316 1-4 NB = 25287.5065 1-4 EEL = 341157.4937 VDWAALS = 230714.9573 EELEC = -2880375.3660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 69651.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644602.6941 EKtot = 488399.3131 EPtot = -2133002.0071 BOND = 20477.1330 ANGLE = 54437.1781 DIHED = 76256.2156 1-4 NB = 25306.4641 1-4 EEL = 341104.8671 VDWAALS = 230477.3787 EELEC = -2881061.2437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 69652.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644603.9265 EKtot = 487922.4986 EPtot = -2132526.4251 BOND = 20562.0518 ANGLE = 54259.6654 DIHED = 76336.4254 1-4 NB = 25274.4339 1-4 EEL = 341190.5753 VDWAALS = 231118.1085 EELEC = -2881267.6854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 69653.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644595.7540 EKtot = 487211.2115 EPtot = -2131806.9654 BOND = 20664.0117 ANGLE = 54408.0714 DIHED = 76401.9387 1-4 NB = 25208.0118 1-4 EEL = 341000.4188 VDWAALS = 231690.0446 EELEC = -2881179.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 69654.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644592.9423 EKtot = 487805.8395 EPtot = -2132398.7819 BOND = 20520.6428 ANGLE = 54303.6893 DIHED = 76079.1843 1-4 NB = 25258.7538 1-4 EEL = 340963.4635 VDWAALS = 232316.2593 EELEC = -2881840.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 69655.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644600.2934 EKtot = 488175.7724 EPtot = -2132776.0659 BOND = 20548.8312 ANGLE = 54131.0606 DIHED = 76321.6186 1-4 NB = 25235.5748 1-4 EEL = 340992.0383 VDWAALS = 230247.1506 EELEC = -2880252.3399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 69656.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644601.0200 EKtot = 487651.6241 EPtot = -2132252.6440 BOND = 20376.3173 ANGLE = 54249.6550 DIHED = 76243.9884 1-4 NB = 25295.4561 1-4 EEL = 341301.4952 VDWAALS = 230278.9615 EELEC = -2879998.5176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 69657.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644601.2471 EKtot = 487184.7818 EPtot = -2131786.0289 BOND = 20517.7011 ANGLE = 54240.0568 DIHED = 76287.3895 1-4 NB = 25267.0515 1-4 EEL = 341202.5102 VDWAALS = 231220.8666 EELEC = -2880521.6045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 69658.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644595.6223 EKtot = 487757.9990 EPtot = -2132353.6213 BOND = 20567.5023 ANGLE = 54436.0746 DIHED = 76073.8725 1-4 NB = 25170.0832 1-4 EEL = 341166.6785 VDWAALS = 230518.0679 EELEC = -2880285.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 69659.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644598.8987 EKtot = 488533.5224 EPtot = -2133132.4211 BOND = 20446.0562 ANGLE = 53992.8839 DIHED = 76109.3115 1-4 NB = 25259.0465 1-4 EEL = 341319.8988 VDWAALS = 229806.0449 EELEC = -2880065.6628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 69660.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644597.7545 EKtot = 487903.1682 EPtot = -2132500.9227 BOND = 20381.0802 ANGLE = 54413.9330 DIHED = 76175.0758 1-4 NB = 25258.8952 1-4 EEL = 341163.2627 VDWAALS = 230894.1710 EELEC = -2880787.3406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 69661.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644599.4021 EKtot = 487568.9568 EPtot = -2132168.3590 BOND = 20700.8506 ANGLE = 54243.5706 DIHED = 76318.2564 1-4 NB = 25189.4397 1-4 EEL = 341232.1882 VDWAALS = 230045.5485 EELEC = -2879898.2130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 69662.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644598.2672 EKtot = 488111.9925 EPtot = -2132710.2597 BOND = 20281.3708 ANGLE = 53956.9735 DIHED = 76244.2390 1-4 NB = 25170.7820 1-4 EEL = 341546.7821 VDWAALS = 231110.8048 EELEC = -2881021.2119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 69663.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644596.9828 EKtot = 487787.8327 EPtot = -2132384.8155 BOND = 20398.1918 ANGLE = 54390.4384 DIHED = 76226.7416 1-4 NB = 25181.4073 1-4 EEL = 341446.3672 VDWAALS = 230737.0058 EELEC = -2880764.9674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 69664.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644594.3917 EKtot = 487291.1070 EPtot = -2131885.4987 BOND = 20420.6145 ANGLE = 54423.9796 DIHED = 76199.3765 1-4 NB = 25354.5370 1-4 EEL = 341376.4594 VDWAALS = 230692.7361 EELEC = -2880353.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 69665.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644596.3924 EKtot = 487940.0402 EPtot = -2132536.4326 BOND = 20130.0659 ANGLE = 54285.1137 DIHED = 76134.7833 1-4 NB = 25248.2074 1-4 EEL = 341508.8472 VDWAALS = 229153.8877 EELEC = -2878997.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 69666.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644590.0356 EKtot = 487168.6316 EPtot = -2131758.6672 BOND = 20326.2716 ANGLE = 54321.6230 DIHED = 76090.2300 1-4 NB = 25284.1341 1-4 EEL = 341286.9062 VDWAALS = 229115.2176 EELEC = -2878183.0498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 69667.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644600.3009 EKtot = 488017.9581 EPtot = -2132618.2590 BOND = 20586.3478 ANGLE = 54007.6530 DIHED = 76151.7556 1-4 NB = 25229.0386 1-4 EEL = 341125.5076 VDWAALS = 230835.9596 EELEC = -2880554.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 69668.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644597.6416 EKtot = 487551.6719 EPtot = -2132149.3135 BOND = 20432.3973 ANGLE = 54418.4770 DIHED = 76371.0912 1-4 NB = 25142.7740 1-4 EEL = 341205.8462 VDWAALS = 231093.9540 EELEC = -2880813.8532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 69669.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644597.6947 EKtot = 488243.4777 EPtot = -2132841.1725 BOND = 20585.9595 ANGLE = 54124.1506 DIHED = 76089.8030 1-4 NB = 25437.1350 1-4 EEL = 341499.5598 VDWAALS = 231401.6708 EELEC = -2881979.4511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 69670.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644600.0299 EKtot = 488725.0072 EPtot = -2133325.0371 BOND = 20294.9780 ANGLE = 54552.6199 DIHED = 76277.0575 1-4 NB = 25273.4775 1-4 EEL = 341164.7899 VDWAALS = 230785.9956 EELEC = -2881673.9554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 69671.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644602.1791 EKtot = 488127.3070 EPtot = -2132729.4862 BOND = 20352.6498 ANGLE = 54242.3496 DIHED = 76173.5560 1-4 NB = 25252.9996 1-4 EEL = 341165.8517 VDWAALS = 230333.8470 EELEC = -2880250.7399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 69672.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644599.3799 EKtot = 487836.2496 EPtot = -2132435.6294 BOND = 20355.4700 ANGLE = 54300.1490 DIHED = 76008.8186 1-4 NB = 25257.3013 1-4 EEL = 341066.8629 VDWAALS = 230552.1441 EELEC = -2879976.3753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 69673.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644603.0103 EKtot = 487840.0790 EPtot = -2132443.0893 BOND = 20632.8886 ANGLE = 54250.6593 DIHED = 76035.3256 1-4 NB = 25107.2024 1-4 EEL = 341024.2854 VDWAALS = 231491.8451 EELEC = -2880985.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 69674.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644596.0801 EKtot = 487075.1600 EPtot = -2131671.2401 BOND = 20638.3973 ANGLE = 54197.9449 DIHED = 76303.6764 1-4 NB = 25330.3684 1-4 EEL = 341167.5526 VDWAALS = 230604.9837 EELEC = -2879914.1633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 69675.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644597.3802 EKtot = 487900.3690 EPtot = -2132497.7491 BOND = 20495.8852 ANGLE = 54261.0603 DIHED = 76202.3865 1-4 NB = 25284.2595 1-4 EEL = 341235.9366 VDWAALS = 229850.2436 EELEC = -2879827.5208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 69676.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644595.0968 EKtot = 486735.8687 EPtot = -2131330.9655 BOND = 20545.5082 ANGLE = 54311.0435 DIHED = 76221.6585 1-4 NB = 25288.9173 1-4 EEL = 341293.3688 VDWAALS = 229933.3495 EELEC = -2878924.8113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 69677.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644597.4379 EKtot = 487941.1641 EPtot = -2132538.6019 BOND = 20405.4395 ANGLE = 54100.9482 DIHED = 76195.6727 1-4 NB = 25333.6978 1-4 EEL = 341033.2767 VDWAALS = 230392.6010 EELEC = -2880000.2378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 69678.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644595.6095 EKtot = 488245.6396 EPtot = -2132841.2492 BOND = 20399.4434 ANGLE = 54256.0302 DIHED = 76065.7990 1-4 NB = 25333.3242 1-4 EEL = 340990.6925 VDWAALS = 230972.6099 EELEC = -2880859.1483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 69679.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644598.5354 EKtot = 487396.5327 EPtot = -2131995.0680 BOND = 20340.1547 ANGLE = 54378.8508 DIHED = 76342.6033 1-4 NB = 25261.5505 1-4 EEL = 341226.0502 VDWAALS = 229708.0376 EELEC = -2879252.3151 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 69680.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644600.3779 EKtot = 488424.5774 EPtot = -2133024.9553 BOND = 20439.2035 ANGLE = 54450.2423 DIHED = 76242.3550 1-4 NB = 25243.2331 1-4 EEL = 340897.2636 VDWAALS = 230762.1552 EELEC = -2881059.4080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 69681.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644604.0696 EKtot = 488042.5735 EPtot = -2132646.6431 BOND = 20541.6034 ANGLE = 54326.2045 DIHED = 76119.4317 1-4 NB = 25166.8018 1-4 EEL = 340941.4275 VDWAALS = 232027.1454 EELEC = -2881769.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 69682.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644601.4993 EKtot = 487766.1916 EPtot = -2132367.6909 BOND = 20594.8185 ANGLE = 54364.7364 DIHED = 76180.1999 1-4 NB = 25204.1238 1-4 EEL = 341123.8181 VDWAALS = 230613.4560 EELEC = -2880448.8435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 69683.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644605.6956 EKtot = 487284.9926 EPtot = -2131890.6881 BOND = 20504.6261 ANGLE = 54161.1934 DIHED = 76390.4188 1-4 NB = 25261.8528 1-4 EEL = 341108.5635 VDWAALS = 230376.7404 EELEC = -2879694.0832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 69684.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644604.6028 EKtot = 488603.2254 EPtot = -2133207.8282 BOND = 20343.0834 ANGLE = 54299.4693 DIHED = 76256.5665 1-4 NB = 25295.6803 1-4 EEL = 341122.2063 VDWAALS = 229585.4947 EELEC = -2880110.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 69685.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644598.4766 EKtot = 488058.5888 EPtot = -2132657.0654 BOND = 20275.8917 ANGLE = 54407.3788 DIHED = 76312.0188 1-4 NB = 25296.9250 1-4 EEL = 341329.1690 VDWAALS = 231133.2283 EELEC = -2881411.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 69686.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644601.6408 EKtot = 488415.7365 EPtot = -2133017.3773 BOND = 20388.3754 ANGLE = 54220.7477 DIHED = 76052.5883 1-4 NB = 25249.4109 1-4 EEL = 341171.8806 VDWAALS = 229909.7649 EELEC = -2880010.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 69687.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644600.9539 EKtot = 487404.3733 EPtot = -2132005.3272 BOND = 20419.8524 ANGLE = 54401.8722 DIHED = 76224.8374 1-4 NB = 25152.3780 1-4 EEL = 341025.4942 VDWAALS = 231637.9496 EELEC = -2880867.7110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 69688.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644595.7051 EKtot = 487160.5164 EPtot = -2131756.2216 BOND = 20438.1543 ANGLE = 54539.1132 DIHED = 76304.8444 1-4 NB = 25219.1517 1-4 EEL = 341170.5597 VDWAALS = 231541.3714 EELEC = -2880969.4162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 69689.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644598.3736 EKtot = 487986.2117 EPtot = -2132584.5853 BOND = 20349.6452 ANGLE = 54171.2979 DIHED = 76082.1068 1-4 NB = 25447.2331 1-4 EEL = 341297.3199 VDWAALS = 231320.2971 EELEC = -2881252.4852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 69690.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644597.1444 EKtot = 487937.6015 EPtot = -2132534.7459 BOND = 20491.6721 ANGLE = 54131.8581 DIHED = 76255.5170 1-4 NB = 25282.5362 1-4 EEL = 341381.9481 VDWAALS = 231850.6785 EELEC = -2881928.9558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 69691.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644593.1223 EKtot = 487520.1661 EPtot = -2132113.2884 BOND = 20331.5634 ANGLE = 54593.2378 DIHED = 76337.5760 1-4 NB = 25300.2125 1-4 EEL = 340832.0943 VDWAALS = 231176.9949 EELEC = -2880684.9673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 69692.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644595.0004 EKtot = 488171.5487 EPtot = -2132766.5491 BOND = 20687.1831 ANGLE = 54244.7042 DIHED = 76214.3034 1-4 NB = 25354.8831 1-4 EEL = 341045.1302 VDWAALS = 230915.9691 EELEC = -2881228.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 69693.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644590.9004 EKtot = 487497.7207 EPtot = -2132088.6211 BOND = 20600.8891 ANGLE = 54543.7329 DIHED = 76202.5624 1-4 NB = 25230.5623 1-4 EEL = 341035.7323 VDWAALS = 230514.9387 EELEC = -2880217.0388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 69694.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644590.2440 EKtot = 486965.7895 EPtot = -2131556.0336 BOND = 20548.1504 ANGLE = 54468.0331 DIHED = 76278.2509 1-4 NB = 25188.1286 1-4 EEL = 341156.2254 VDWAALS = 230886.0611 EELEC = -2880080.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 69695.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644596.2591 EKtot = 487826.6259 EPtot = -2132422.8850 BOND = 20782.8353 ANGLE = 54540.6696 DIHED = 76149.8320 1-4 NB = 25181.1322 1-4 EEL = 341073.2349 VDWAALS = 231387.4847 EELEC = -2881538.0736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 69696.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644599.9256 EKtot = 487856.7296 EPtot = -2132456.6552 BOND = 20830.3676 ANGLE = 54440.2613 DIHED = 76093.9485 1-4 NB = 25283.8567 1-4 EEL = 340891.9454 VDWAALS = 230945.7375 EELEC = -2880942.7720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 69697.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644607.7783 EKtot = 487657.3458 EPtot = -2132265.1241 BOND = 20553.3388 ANGLE = 54633.4744 DIHED = 76244.1116 1-4 NB = 25197.6644 1-4 EEL = 340823.0038 VDWAALS = 230933.8593 EELEC = -2880650.5763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 69698.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644598.4463 EKtot = 487447.5357 EPtot = -2132045.9820 BOND = 20473.2359 ANGLE = 54346.4145 DIHED = 76145.2635 1-4 NB = 25245.4578 1-4 EEL = 341132.5895 VDWAALS = 231316.6892 EELEC = -2880705.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 69699.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644599.4391 EKtot = 487763.7592 EPtot = -2132363.1983 BOND = 20625.7503 ANGLE = 54328.0304 DIHED = 75980.1682 1-4 NB = 25239.0133 1-4 EEL = 341457.1317 VDWAALS = 230892.8905 EELEC = -2880886.1826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 69700.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644597.6138 EKtot = 487747.7123 EPtot = -2132345.3260 BOND = 20460.6213 ANGLE = 54604.7346 DIHED = 76198.6425 1-4 NB = 25283.3188 1-4 EEL = 340919.8056 VDWAALS = 231159.4435 EELEC = -2880971.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 69701.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644595.6820 EKtot = 487676.1573 EPtot = -2132271.8393 BOND = 20459.9427 ANGLE = 54494.6774 DIHED = 76138.2937 1-4 NB = 25208.8812 1-4 EEL = 341353.5508 VDWAALS = 230577.9009 EELEC = -2880505.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 69702.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644593.2764 EKtot = 487379.6387 EPtot = -2131972.9151 BOND = 20654.9447 ANGLE = 54448.1563 DIHED = 76390.6501 1-4 NB = 25293.5239 1-4 EEL = 341018.7043 VDWAALS = 230895.0652 EELEC = -2880673.9596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 69703.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644593.9454 EKtot = 488028.3131 EPtot = -2132622.2585 BOND = 20388.3869 ANGLE = 54569.8452 DIHED = 76202.1820 1-4 NB = 25202.6424 1-4 EEL = 341180.0056 VDWAALS = 230647.9130 EELEC = -2880813.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 69704.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644598.4926 EKtot = 488597.0450 EPtot = -2133195.5376 BOND = 20369.6622 ANGLE = 54486.3454 DIHED = 76239.4796 1-4 NB = 25016.3111 1-4 EEL = 340984.8297 VDWAALS = 231834.8730 EELEC = -2882127.0387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 69705.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644598.3942 EKtot = 487834.2398 EPtot = -2132432.6339 BOND = 20431.0481 ANGLE = 54291.1227 DIHED = 76460.7333 1-4 NB = 25293.1142 1-4 EEL = 341102.9915 VDWAALS = 231269.6846 EELEC = -2881281.3284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 69706.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644601.6475 EKtot = 487828.2978 EPtot = -2132429.9454 BOND = 20493.7158 ANGLE = 54202.6388 DIHED = 76122.1572 1-4 NB = 25227.9379 1-4 EEL = 341418.0382 VDWAALS = 228745.4566 EELEC = -2878639.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 69707.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644593.0133 EKtot = 487704.9409 EPtot = -2132297.9542 BOND = 20364.8692 ANGLE = 54335.5320 DIHED = 76149.2977 1-4 NB = 25321.3848 1-4 EEL = 341438.5788 VDWAALS = 230403.5194 EELEC = -2880311.1361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 69708.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644591.1426 EKtot = 488153.9555 EPtot = -2132745.0981 BOND = 20510.0254 ANGLE = 54425.1415 DIHED = 76260.9545 1-4 NB = 25315.2557 1-4 EEL = 341105.5631 VDWAALS = 230489.6636 EELEC = -2880851.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 69709.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644597.0600 EKtot = 487123.4173 EPtot = -2131720.4773 BOND = 20530.5361 ANGLE = 54574.3004 DIHED = 76175.4612 1-4 NB = 25233.5731 1-4 EEL = 341106.9057 VDWAALS = 230523.7917 EELEC = -2879865.0455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 69710.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644600.2031 EKtot = 488003.6983 EPtot = -2132603.9014 BOND = 20392.8640 ANGLE = 54525.7918 DIHED = 76331.7513 1-4 NB = 25274.7884 1-4 EEL = 340975.2069 VDWAALS = 230631.0902 EELEC = -2880735.3941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 69711.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644599.2515 EKtot = 487372.7662 EPtot = -2131972.0178 BOND = 20443.0297 ANGLE = 54157.2946 DIHED = 76255.8248 1-4 NB = 25349.5503 1-4 EEL = 341183.3560 VDWAALS = 230822.5673 EELEC = -2880183.6404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 69712.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644595.6350 EKtot = 487438.3795 EPtot = -2132034.0145 BOND = 20548.4002 ANGLE = 54442.8924 DIHED = 76223.1254 1-4 NB = 25240.1678 1-4 EEL = 341008.8371 VDWAALS = 230761.6582 EELEC = -2880259.0956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 69713.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644596.1237 EKtot = 486984.2375 EPtot = -2131580.3612 BOND = 20414.7946 ANGLE = 54471.2721 DIHED = 76201.2407 1-4 NB = 25280.4588 1-4 EEL = 340883.3114 VDWAALS = 230179.6594 EELEC = -2879011.0982 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 69714.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644597.4494 EKtot = 487324.0478 EPtot = -2131921.4972 BOND = 20525.2553 ANGLE = 54340.5476 DIHED = 76142.6339 1-4 NB = 25341.6295 1-4 EEL = 340912.1585 VDWAALS = 230348.3044 EELEC = -2879532.0263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 69715.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644594.5327 EKtot = 487793.9586 EPtot = -2132388.4912 BOND = 20529.9374 ANGLE = 54193.1093 DIHED = 76126.3901 1-4 NB = 25247.4076 1-4 EEL = 340843.6621 VDWAALS = 231833.2553 EELEC = -2881162.2530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 69716.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644595.6416 EKtot = 487727.5216 EPtot = -2132323.1632 BOND = 20595.1886 ANGLE = 54002.9992 DIHED = 76119.3695 1-4 NB = 25250.2053 1-4 EEL = 341202.7141 VDWAALS = 231164.1792 EELEC = -2880657.8191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 69717.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644593.3775 EKtot = 487957.0905 EPtot = -2132550.4679 BOND = 20516.8615 ANGLE = 53766.4917 DIHED = 76212.3705 1-4 NB = 25301.8514 1-4 EEL = 341223.1149 VDWAALS = 232326.3952 EELEC = -2881897.5532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 69718.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644595.7260 EKtot = 487477.9684 EPtot = -2132073.6943 BOND = 20324.1147 ANGLE = 54190.9558 DIHED = 76247.8853 1-4 NB = 25311.4708 1-4 EEL = 341362.7435 VDWAALS = 231371.1900 EELEC = -2880882.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 69719.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644597.7081 EKtot = 488015.8289 EPtot = -2132613.5370 BOND = 20267.9338 ANGLE = 54212.1809 DIHED = 76143.0366 1-4 NB = 25143.8949 1-4 EEL = 341245.3489 VDWAALS = 229608.4933 EELEC = -2879234.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 69720.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644598.6691 EKtot = 488295.2137 EPtot = -2132893.8828 BOND = 20429.4369 ANGLE = 54214.6647 DIHED = 76021.9550 1-4 NB = 25172.7856 1-4 EEL = 341018.2999 VDWAALS = 229888.8507 EELEC = -2879639.8756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 69721.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644601.0602 EKtot = 487759.8512 EPtot = -2132360.9114 BOND = 20428.8312 ANGLE = 53911.0153 DIHED = 76130.5715 1-4 NB = 25311.4496 1-4 EEL = 341036.6323 VDWAALS = 230477.9897 EELEC = -2879657.4010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 69722.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644599.1491 EKtot = 487400.2865 EPtot = -2131999.4356 BOND = 20534.1655 ANGLE = 54124.4689 DIHED = 76400.7400 1-4 NB = 25191.7083 1-4 EEL = 340959.1182 VDWAALS = 230245.3294 EELEC = -2879454.9658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 69723.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644594.7958 EKtot = 487388.7860 EPtot = -2131983.5818 BOND = 20545.7118 ANGLE = 54586.7907 DIHED = 76135.5795 1-4 NB = 25197.1952 1-4 EEL = 340919.6104 VDWAALS = 231177.3387 EELEC = -2880545.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 69724.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644596.1037 EKtot = 487428.1679 EPtot = -2132024.2717 BOND = 20532.1074 ANGLE = 54034.1739 DIHED = 76164.9590 1-4 NB = 25182.9820 1-4 EEL = 341241.4310 VDWAALS = 230235.4408 EELEC = -2879415.3656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 69725.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644599.2753 EKtot = 487735.9096 EPtot = -2132335.1848 BOND = 20512.3289 ANGLE = 54249.8451 DIHED = 76127.5792 1-4 NB = 25073.3991 1-4 EEL = 340878.2260 VDWAALS = 230704.1028 EELEC = -2879880.6661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 69726.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644595.7177 EKtot = 488455.1914 EPtot = -2133050.9091 BOND = 20431.2946 ANGLE = 54267.9888 DIHED = 76010.2697 1-4 NB = 25255.2736 1-4 EEL = 341159.1023 VDWAALS = 230098.6639 EELEC = -2880273.5021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 69727.000 TEMP(K) = 318.24 PRESS = 0.0 Etot = -1644590.4745 EKtot = 486815.6864 EPtot = -2131406.1609 BOND = 20568.2275 ANGLE = 54416.0579 DIHED = 76096.3294 1-4 NB = 25204.2305 1-4 EEL = 340927.6210 VDWAALS = 229921.1227 EELEC = -2878539.7498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 69728.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644595.0143 EKtot = 488230.0592 EPtot = -2132825.0735 BOND = 20695.4030 ANGLE = 54001.3914 DIHED = 76063.8059 1-4 NB = 25239.0724 1-4 EEL = 341094.8619 VDWAALS = 231037.9208 EELEC = -2880957.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 69729.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644597.0283 EKtot = 487628.1163 EPtot = -2132225.1446 BOND = 20430.5242 ANGLE = 54188.6330 DIHED = 76246.4905 1-4 NB = 25262.5590 1-4 EEL = 340941.2826 VDWAALS = 229899.1956 EELEC = -2879193.8294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 69730.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644598.0418 EKtot = 487125.0060 EPtot = -2131723.0478 BOND = 20457.6756 ANGLE = 53964.5242 DIHED = 76220.8695 1-4 NB = 25173.7373 1-4 EEL = 340957.9062 VDWAALS = 230428.3350 EELEC = -2878926.0956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 69731.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644598.3017 EKtot = 487425.6478 EPtot = -2132023.9495 BOND = 20425.1448 ANGLE = 54006.3210 DIHED = 76048.9940 1-4 NB = 25316.0050 1-4 EEL = 340952.7763 VDWAALS = 230288.7739 EELEC = -2879061.9645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 69732.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644596.9222 EKtot = 487371.1974 EPtot = -2131968.1196 BOND = 20454.4873 ANGLE = 54321.0592 DIHED = 76208.2312 1-4 NB = 25340.1139 1-4 EEL = 341089.8494 VDWAALS = 230912.8392 EELEC = -2880294.6999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4415E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 69733.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644594.2999 EKtot = 487106.3373 EPtot = -2131700.6372 BOND = 20618.4630 ANGLE = 54218.7893 DIHED = 76175.3318 1-4 NB = 25183.3260 1-4 EEL = 340913.6463 VDWAALS = 231067.8779 EELEC = -2879878.0715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 69734.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644601.8117 EKtot = 488149.1714 EPtot = -2132750.9831 BOND = 20501.1140 ANGLE = 54008.5707 DIHED = 76177.3581 1-4 NB = 25246.3205 1-4 EEL = 340967.1600 VDWAALS = 230382.7356 EELEC = -2880034.2419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 69735.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644595.4976 EKtot = 487818.1616 EPtot = -2132413.6592 BOND = 20595.5944 ANGLE = 54051.8389 DIHED = 76167.4614 1-4 NB = 25180.9632 1-4 EEL = 341051.8537 VDWAALS = 230825.9887 EELEC = -2880287.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 69736.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644598.2813 EKtot = 487046.5872 EPtot = -2131644.8685 BOND = 20308.0460 ANGLE = 54198.7687 DIHED = 76059.7123 1-4 NB = 25341.6560 1-4 EEL = 341079.5896 VDWAALS = 231455.1651 EELEC = -2880087.8063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 69737.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644597.5205 EKtot = 487896.6076 EPtot = -2132494.1281 BOND = 20549.0717 ANGLE = 54088.9643 DIHED = 76062.2314 1-4 NB = 25102.8229 1-4 EEL = 340909.6460 VDWAALS = 230017.6082 EELEC = -2879224.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 69738.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644592.9077 EKtot = 487590.0396 EPtot = -2132182.9472 BOND = 20438.1339 ANGLE = 54264.1842 DIHED = 76093.7039 1-4 NB = 25182.2049 1-4 EEL = 341100.7091 VDWAALS = 230076.9279 EELEC = -2879338.8112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 69739.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644596.3708 EKtot = 487834.2529 EPtot = -2132430.6237 BOND = 20615.3607 ANGLE = 54173.2980 DIHED = 76280.3018 1-4 NB = 25156.8380 1-4 EEL = 341066.8649 VDWAALS = 231462.7881 EELEC = -2881186.0751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 69740.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644593.6494 EKtot = 488056.9137 EPtot = -2132650.5631 BOND = 20472.3908 ANGLE = 54160.1218 DIHED = 76280.2691 1-4 NB = 25122.9753 1-4 EEL = 340972.5388 VDWAALS = 231110.9921 EELEC = -2880769.8511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 69741.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644591.2869 EKtot = 487502.4008 EPtot = -2132093.6877 BOND = 20657.5980 ANGLE = 54036.4306 DIHED = 76264.8605 1-4 NB = 25403.7826 1-4 EEL = 341177.3745 VDWAALS = 232034.8098 EELEC = -2881668.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 69742.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644598.1149 EKtot = 487183.3189 EPtot = -2131781.4339 BOND = 20728.8391 ANGLE = 54187.9700 DIHED = 76216.4754 1-4 NB = 25243.0496 1-4 EEL = 341087.9802 VDWAALS = 230779.1685 EELEC = -2880024.9167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 69743.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644594.6472 EKtot = 487411.7047 EPtot = -2132006.3519 BOND = 20592.2370 ANGLE = 54043.9506 DIHED = 76248.9983 1-4 NB = 25213.5457 1-4 EEL = 341119.1633 VDWAALS = 229550.7146 EELEC = -2878774.9615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 69744.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644590.5520 EKtot = 488044.3917 EPtot = -2132634.9437 BOND = 20373.1206 ANGLE = 54243.6490 DIHED = 76173.8582 1-4 NB = 25127.3927 1-4 EEL = 341066.0381 VDWAALS = 230584.5622 EELEC = -2880203.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 69745.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644597.5371 EKtot = 487809.2297 EPtot = -2132406.7668 BOND = 20464.0729 ANGLE = 54252.2481 DIHED = 76119.9027 1-4 NB = 25316.9881 1-4 EEL = 341308.9123 VDWAALS = 229011.8030 EELEC = -2878880.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 69746.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644596.5427 EKtot = 487682.5615 EPtot = -2132279.1042 BOND = 20404.5804 ANGLE = 54259.8887 DIHED = 76081.1419 1-4 NB = 25349.9393 1-4 EEL = 341383.0205 VDWAALS = 230512.5829 EELEC = -2880270.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 69747.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644592.5330 EKtot = 487500.2684 EPtot = -2132092.8014 BOND = 20523.5605 ANGLE = 54513.6813 DIHED = 76159.9954 1-4 NB = 25340.8929 1-4 EEL = 341157.9625 VDWAALS = 231387.4266 EELEC = -2881176.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 69748.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644597.7053 EKtot = 488430.2408 EPtot = -2133027.9460 BOND = 20590.5829 ANGLE = 54042.3587 DIHED = 76236.3823 1-4 NB = 25205.1461 1-4 EEL = 341135.2162 VDWAALS = 230576.3852 EELEC = -2880814.0174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 69749.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644598.6260 EKtot = 488216.4344 EPtot = -2132815.0604 BOND = 20244.8747 ANGLE = 54573.0560 DIHED = 76240.4431 1-4 NB = 25264.6201 1-4 EEL = 341026.4391 VDWAALS = 230953.0418 EELEC = -2881117.5353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 69750.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644596.6992 EKtot = 487306.2280 EPtot = -2131902.9272 BOND = 20489.8848 ANGLE = 54321.6481 DIHED = 76282.4313 1-4 NB = 25292.6188 1-4 EEL = 341383.6604 VDWAALS = 230772.8499 EELEC = -2880446.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 69751.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644590.9084 EKtot = 488285.1409 EPtot = -2132876.0492 BOND = 20632.8504 ANGLE = 54245.0583 DIHED = 76252.4590 1-4 NB = 25190.0218 1-4 EEL = 340959.9105 VDWAALS = 231078.2499 EELEC = -2881234.5993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 69752.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644589.0022 EKtot = 487534.2313 EPtot = -2132123.2336 BOND = 20537.6080 ANGLE = 54553.1564 DIHED = 76296.2027 1-4 NB = 25170.1680 1-4 EEL = 341180.7597 VDWAALS = 229907.2559 EELEC = -2879768.3844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 69753.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644597.3824 EKtot = 487891.4080 EPtot = -2132488.7904 BOND = 20575.4827 ANGLE = 54420.0239 DIHED = 76413.4022 1-4 NB = 25146.7771 1-4 EEL = 340875.7596 VDWAALS = 230091.9715 EELEC = -2880012.2075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 69754.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644599.5673 EKtot = 488167.9718 EPtot = -2132767.5391 BOND = 20538.8963 ANGLE = 54604.2809 DIHED = 76247.1503 1-4 NB = 25091.4571 1-4 EEL = 340991.9390 VDWAALS = 230074.7805 EELEC = -2880316.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 69755.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644597.2302 EKtot = 488070.2893 EPtot = -2132667.5194 BOND = 20489.2460 ANGLE = 54381.5078 DIHED = 76156.6992 1-4 NB = 25245.4553 1-4 EEL = 341052.0337 VDWAALS = 230861.7829 EELEC = -2880854.2443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 69756.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644597.2364 EKtot = 487370.7986 EPtot = -2131968.0351 BOND = 20330.3434 ANGLE = 54442.4903 DIHED = 76224.1644 1-4 NB = 25197.5616 1-4 EEL = 341056.3796 VDWAALS = 230718.8185 EELEC = -2879937.7930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 69757.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644596.8590 EKtot = 487884.2997 EPtot = -2132481.1587 BOND = 20635.8207 ANGLE = 54463.9782 DIHED = 76179.8019 1-4 NB = 25237.3010 1-4 EEL = 340870.3073 VDWAALS = 231060.5207 EELEC = -2880928.8886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 69758.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644595.0504 EKtot = 487663.7524 EPtot = -2132258.8028 BOND = 20429.0010 ANGLE = 54273.6584 DIHED = 76226.7146 1-4 NB = 25293.2429 1-4 EEL = 341241.2161 VDWAALS = 230003.4448 EELEC = -2879726.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 69759.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644595.1049 EKtot = 487733.9165 EPtot = -2132329.0214 BOND = 20454.4635 ANGLE = 54364.3995 DIHED = 76186.5885 1-4 NB = 25272.2225 1-4 EEL = 341065.2184 VDWAALS = 230752.0517 EELEC = -2880423.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 69760.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644594.8201 EKtot = 487976.6539 EPtot = -2132571.4741 BOND = 20401.5433 ANGLE = 54326.7863 DIHED = 76178.1338 1-4 NB = 25155.3366 1-4 EEL = 341363.9090 VDWAALS = 230774.3499 EELEC = -2880771.5330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 69761.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644595.2375 EKtot = 487976.6620 EPtot = -2132571.8995 BOND = 20331.6636 ANGLE = 54288.7985 DIHED = 76116.8550 1-4 NB = 25349.2087 1-4 EEL = 341274.1121 VDWAALS = 230791.7312 EELEC = -2880724.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 69762.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644595.0447 EKtot = 487668.2874 EPtot = -2132263.3321 BOND = 20589.4243 ANGLE = 54019.4345 DIHED = 76320.1545 1-4 NB = 25306.6281 1-4 EEL = 340933.1228 VDWAALS = 231545.6307 EELEC = -2880977.7269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 69763.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644599.1857 EKtot = 488227.5057 EPtot = -2132826.6914 BOND = 20293.0965 ANGLE = 54140.7685 DIHED = 76026.1267 1-4 NB = 25299.8737 1-4 EEL = 341287.1612 VDWAALS = 231335.9316 EELEC = -2881209.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 69764.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644596.7599 EKtot = 487737.3312 EPtot = -2132334.0911 BOND = 20454.3825 ANGLE = 54372.9341 DIHED = 76241.2819 1-4 NB = 25265.9811 1-4 EEL = 341110.7652 VDWAALS = 230273.7617 EELEC = -2880053.1975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 69765.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644597.3825 EKtot = 486849.3557 EPtot = -2131446.7383 BOND = 20527.1560 ANGLE = 54492.9151 DIHED = 76306.5299 1-4 NB = 25182.7204 1-4 EEL = 341128.3289 VDWAALS = 229764.1835 EELEC = -2878848.5721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 69766.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644595.7595 EKtot = 487788.4311 EPtot = -2132384.1906 BOND = 20306.3730 ANGLE = 54484.2191 DIHED = 76152.7975 1-4 NB = 25272.9259 1-4 EEL = 341024.3982 VDWAALS = 230235.5023 EELEC = -2879860.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 69767.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644599.5828 EKtot = 487608.5646 EPtot = -2132208.1475 BOND = 20607.5749 ANGLE = 54217.1803 DIHED = 76220.6209 1-4 NB = 25275.7895 1-4 EEL = 341064.0186 VDWAALS = 231053.2694 EELEC = -2880646.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 69768.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644599.1829 EKtot = 487824.2748 EPtot = -2132423.4577 BOND = 20536.2066 ANGLE = 54426.6710 DIHED = 76101.8813 1-4 NB = 25143.1362 1-4 EEL = 340922.8630 VDWAALS = 230803.6899 EELEC = -2880357.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 69769.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644596.7582 EKtot = 487684.0374 EPtot = -2132280.7956 BOND = 20570.8766 ANGLE = 54449.6202 DIHED = 76171.2713 1-4 NB = 25121.1848 1-4 EEL = 340918.0826 VDWAALS = 230651.9992 EELEC = -2880163.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 69770.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644595.4762 EKtot = 488364.5593 EPtot = -2132960.0355 BOND = 20319.6031 ANGLE = 54538.3514 DIHED = 76041.1726 1-4 NB = 25337.2257 1-4 EEL = 341176.2434 VDWAALS = 231679.7233 EELEC = -2882052.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 69771.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644595.9307 EKtot = 487878.4004 EPtot = -2132474.3311 BOND = 20399.6340 ANGLE = 54640.3988 DIHED = 76157.4501 1-4 NB = 25335.6319 1-4 EEL = 340951.5562 VDWAALS = 231468.3279 EELEC = -2881427.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 69772.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644597.7702 EKtot = 488417.3645 EPtot = -2133015.1346 BOND = 20523.3102 ANGLE = 54224.1619 DIHED = 76054.6783 1-4 NB = 25215.8174 1-4 EEL = 341157.3623 VDWAALS = 230433.8353 EELEC = -2880624.3000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 69773.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644600.4532 EKtot = 487690.3355 EPtot = -2132290.7887 BOND = 20439.0328 ANGLE = 54365.0749 DIHED = 75991.7729 1-4 NB = 25334.5528 1-4 EEL = 341011.6510 VDWAALS = 230904.1416 EELEC = -2880337.0145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 69774.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644598.8362 EKtot = 487920.0095 EPtot = -2132518.8457 BOND = 20496.0835 ANGLE = 54369.9384 DIHED = 76127.8187 1-4 NB = 25442.6243 1-4 EEL = 340999.4440 VDWAALS = 230951.7692 EELEC = -2880906.5238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 69775.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644597.8258 EKtot = 488273.1789 EPtot = -2132871.0047 BOND = 20539.8202 ANGLE = 54644.7418 DIHED = 76159.4180 1-4 NB = 25155.3071 1-4 EEL = 341029.5416 VDWAALS = 230638.6810 EELEC = -2881038.5145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 69776.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644592.3860 EKtot = 488198.5231 EPtot = -2132790.9092 BOND = 20551.7680 ANGLE = 54615.9086 DIHED = 76082.4105 1-4 NB = 25237.9120 1-4 EEL = 340961.0893 VDWAALS = 230385.2054 EELEC = -2880625.2029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 69777.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644593.5447 EKtot = 486913.4339 EPtot = -2131506.9785 BOND = 20454.5509 ANGLE = 54314.9653 DIHED = 76147.4274 1-4 NB = 25198.2915 1-4 EEL = 341164.8229 VDWAALS = 231383.8368 EELEC = -2880170.8734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 69778.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644595.5686 EKtot = 487394.1120 EPtot = -2131989.6805 BOND = 20665.1862 ANGLE = 54027.5653 DIHED = 76158.3179 1-4 NB = 25119.4583 1-4 EEL = 340718.2183 VDWAALS = 230236.0743 EELEC = -2878914.5008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 69779.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644595.9707 EKtot = 487677.4540 EPtot = -2132273.4248 BOND = 20591.6632 ANGLE = 54329.6669 DIHED = 76006.3194 1-4 NB = 25178.7221 1-4 EEL = 340927.1722 VDWAALS = 231727.6310 EELEC = -2881034.5996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 69780.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644592.0088 EKtot = 487761.7629 EPtot = -2132353.7717 BOND = 20584.1936 ANGLE = 54415.3000 DIHED = 76149.1279 1-4 NB = 25272.3284 1-4 EEL = 341275.6621 VDWAALS = 229341.9958 EELEC = -2879392.3793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 69781.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644593.9128 EKtot = 487883.9135 EPtot = -2132477.8264 BOND = 20490.3186 ANGLE = 54280.5581 DIHED = 76060.4791 1-4 NB = 25258.9571 1-4 EEL = 341130.9907 VDWAALS = 231124.9497 EELEC = -2880824.0798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 69782.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644597.0658 EKtot = 487435.3112 EPtot = -2132032.3770 BOND = 20621.9833 ANGLE = 53994.2680 DIHED = 75955.4322 1-4 NB = 25254.4753 1-4 EEL = 340961.5376 VDWAALS = 230570.8355 EELEC = -2879390.9089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 69783.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644595.6864 EKtot = 487456.2268 EPtot = -2132051.9132 BOND = 20456.1499 ANGLE = 54668.0348 DIHED = 76234.3680 1-4 NB = 25317.5568 1-4 EEL = 340902.1497 VDWAALS = 231059.6478 EELEC = -2880689.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 69784.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644594.3218 EKtot = 487773.4404 EPtot = -2132367.7621 BOND = 20646.5972 ANGLE = 54556.2662 DIHED = 76189.4434 1-4 NB = 25249.7974 1-4 EEL = 341047.3530 VDWAALS = 231452.1731 EELEC = -2881509.3926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 69785.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644595.8622 EKtot = 488325.0471 EPtot = -2132920.9093 BOND = 20496.5017 ANGLE = 54485.3290 DIHED = 76036.5463 1-4 NB = 25295.6862 1-4 EEL = 340896.5041 VDWAALS = 229963.1982 EELEC = -2880094.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 69786.000 TEMP(K) = 318.21 PRESS = 0.0 Etot = -1644591.3986 EKtot = 486779.7933 EPtot = -2131371.1919 BOND = 20493.7940 ANGLE = 54383.5592 DIHED = 76251.4198 1-4 NB = 25257.2098 1-4 EEL = 340974.9319 VDWAALS = 229392.8078 EELEC = -2878124.9146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 69787.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644593.9496 EKtot = 488071.5706 EPtot = -2132665.5202 BOND = 20571.5569 ANGLE = 54527.0729 DIHED = 76199.4518 1-4 NB = 25302.8467 1-4 EEL = 341071.5690 VDWAALS = 230103.6136 EELEC = -2880441.6311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 69788.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644597.5429 EKtot = 487591.2452 EPtot = -2132188.7881 BOND = 20651.0081 ANGLE = 54243.6928 DIHED = 76191.6661 1-4 NB = 25197.5897 1-4 EEL = 341032.4058 VDWAALS = 229829.9195 EELEC = -2879335.0701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 69789.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644596.3148 EKtot = 487552.1731 EPtot = -2132148.4880 BOND = 20504.7058 ANGLE = 54356.5036 DIHED = 76170.8149 1-4 NB = 25396.6253 1-4 EEL = 341245.9036 VDWAALS = 230176.3553 EELEC = -2879999.3966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 69790.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644599.3642 EKtot = 487840.1259 EPtot = -2132439.4902 BOND = 20407.5059 ANGLE = 54282.9193 DIHED = 76030.1940 1-4 NB = 25373.2073 1-4 EEL = 341129.4931 VDWAALS = 231062.8072 EELEC = -2880725.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 69791.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644596.8855 EKtot = 488650.0302 EPtot = -2133246.9156 BOND = 20358.5724 ANGLE = 54801.2080 DIHED = 76021.2398 1-4 NB = 25146.0475 1-4 EEL = 341106.9749 VDWAALS = 231287.0975 EELEC = -2881968.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 69792.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644598.6435 EKtot = 487586.7790 EPtot = -2132185.4225 BOND = 20386.7496 ANGLE = 54478.2621 DIHED = 76214.7502 1-4 NB = 25151.0115 1-4 EEL = 341171.3103 VDWAALS = 230757.2519 EELEC = -2880344.7581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 69793.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644596.3786 EKtot = 487258.5231 EPtot = -2131854.9017 BOND = 20371.8660 ANGLE = 54664.5438 DIHED = 76065.0578 1-4 NB = 25286.0244 1-4 EEL = 341097.4069 VDWAALS = 230729.1261 EELEC = -2880068.9267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 69794.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644591.9326 EKtot = 487714.3191 EPtot = -2132306.2517 BOND = 20585.0625 ANGLE = 54773.4844 DIHED = 76058.7339 1-4 NB = 25171.3532 1-4 EEL = 340773.4362 VDWAALS = 231219.0710 EELEC = -2880887.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 69795.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644597.1914 EKtot = 488099.4376 EPtot = -2132696.6291 BOND = 20468.7670 ANGLE = 54324.5861 DIHED = 76244.1372 1-4 NB = 25235.2540 1-4 EEL = 341289.6980 VDWAALS = 230821.0720 EELEC = -2881080.1433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 69796.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644599.3939 EKtot = 488444.0851 EPtot = -2133043.4790 BOND = 20441.6943 ANGLE = 54167.6839 DIHED = 76128.0932 1-4 NB = 25202.5559 1-4 EEL = 340945.1033 VDWAALS = 229511.8469 EELEC = -2879440.4564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 69797.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644597.9313 EKtot = 487752.7442 EPtot = -2132350.6755 BOND = 20358.7586 ANGLE = 54418.7800 DIHED = 76253.4714 1-4 NB = 25213.7060 1-4 EEL = 341039.5939 VDWAALS = 231224.4711 EELEC = -2880859.4565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 69798.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644597.3984 EKtot = 488265.0465 EPtot = -2132862.4449 BOND = 20662.1327 ANGLE = 54249.0384 DIHED = 76178.6396 1-4 NB = 25162.2105 1-4 EEL = 340857.9822 VDWAALS = 230151.6233 EELEC = -2880124.0714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 69799.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644593.4124 EKtot = 487580.8227 EPtot = -2132174.2351 BOND = 20431.7357 ANGLE = 54165.2115 DIHED = 76120.8155 1-4 NB = 25265.2737 1-4 EEL = 341060.3273 VDWAALS = 231438.7044 EELEC = -2880656.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 69800.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644593.0408 EKtot = 487638.6452 EPtot = -2132231.6860 BOND = 20456.7452 ANGLE = 54318.4467 DIHED = 76136.1818 1-4 NB = 25362.4081 1-4 EEL = 341158.3176 VDWAALS = 230553.1075 EELEC = -2880216.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 69801.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644590.5767 EKtot = 487396.2879 EPtot = -2131986.8646 BOND = 20484.6296 ANGLE = 54230.7504 DIHED = 76130.6931 1-4 NB = 25213.5449 1-4 EEL = 341144.4398 VDWAALS = 230809.6364 EELEC = -2880000.5586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 69802.000 TEMP(K) = 318.16 PRESS = 0.0 Etot = -1644590.7855 EKtot = 486695.2675 EPtot = -2131286.0530 BOND = 20502.4593 ANGLE = 54551.9666 DIHED = 76100.7005 1-4 NB = 25184.0316 1-4 EEL = 340936.9526 VDWAALS = 231297.0869 EELEC = -2879859.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 69803.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644604.0803 EKtot = 488719.7928 EPtot = -2133323.8731 BOND = 20379.8357 ANGLE = 54220.0811 DIHED = 75840.6258 1-4 NB = 25279.1710 1-4 EEL = 341118.5348 VDWAALS = 229631.7519 EELEC = -2879793.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 69804.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644601.2777 EKtot = 487534.5118 EPtot = -2132135.7896 BOND = 20445.5179 ANGLE = 54330.2053 DIHED = 76149.7125 1-4 NB = 25155.9606 1-4 EEL = 341190.0501 VDWAALS = 231808.2490 EELEC = -2881215.4850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 69805.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644593.4721 EKtot = 487658.2340 EPtot = -2132251.7061 BOND = 20304.1597 ANGLE = 54105.6026 DIHED = 76120.1315 1-4 NB = 25239.4753 1-4 EEL = 341152.9694 VDWAALS = 229666.2897 EELEC = -2878840.3343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 69806.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644595.4154 EKtot = 487638.8273 EPtot = -2132234.2427 BOND = 20373.9545 ANGLE = 54256.8378 DIHED = 76165.3492 1-4 NB = 25318.4450 1-4 EEL = 341145.4968 VDWAALS = 230396.6636 EELEC = -2879890.9895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 69807.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644597.7891 EKtot = 487728.6574 EPtot = -2132326.4466 BOND = 20461.7899 ANGLE = 54237.0394 DIHED = 76127.9074 1-4 NB = 25254.8211 1-4 EEL = 340982.6035 VDWAALS = 230486.9133 EELEC = -2879877.5211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 69808.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644594.8811 EKtot = 487671.7726 EPtot = -2132266.6537 BOND = 20438.0377 ANGLE = 54292.5531 DIHED = 76162.7057 1-4 NB = 25148.0487 1-4 EEL = 340821.4767 VDWAALS = 230609.8115 EELEC = -2879739.2871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 69809.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644595.5239 EKtot = 487896.1144 EPtot = -2132491.6383 BOND = 20517.3953 ANGLE = 54319.4382 DIHED = 76063.2823 1-4 NB = 25166.4963 1-4 EEL = 340845.7406 VDWAALS = 230431.1496 EELEC = -2879835.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 69810.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644600.0723 EKtot = 488539.6874 EPtot = -2133139.7597 BOND = 20392.6346 ANGLE = 54216.5541 DIHED = 76092.3536 1-4 NB = 25347.1090 1-4 EEL = 341135.2437 VDWAALS = 230088.8942 EELEC = -2880412.5490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 69811.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644602.8789 EKtot = 487832.0626 EPtot = -2132434.9415 BOND = 20380.5546 ANGLE = 54162.0802 DIHED = 76127.1543 1-4 NB = 25208.1413 1-4 EEL = 341082.3790 VDWAALS = 230061.0695 EELEC = -2879456.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 69812.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644594.6184 EKtot = 487383.9778 EPtot = -2131978.5962 BOND = 20635.0695 ANGLE = 54237.7393 DIHED = 76253.6849 1-4 NB = 25290.1058 1-4 EEL = 341231.7646 VDWAALS = 231213.7345 EELEC = -2880840.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 69813.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644597.5507 EKtot = 488046.0645 EPtot = -2132643.6152 BOND = 20455.3094 ANGLE = 54232.0645 DIHED = 76130.6185 1-4 NB = 25279.4663 1-4 EEL = 341001.4881 VDWAALS = 231625.5743 EELEC = -2881368.1363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 69814.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644597.7679 EKtot = 486915.2994 EPtot = -2131513.0673 BOND = 20513.3228 ANGLE = 54686.7004 DIHED = 76240.7007 1-4 NB = 25156.6710 1-4 EEL = 340710.1230 VDWAALS = 229572.9571 EELEC = -2878393.5423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 69815.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644594.7996 EKtot = 487407.4754 EPtot = -2132002.2750 BOND = 20371.7583 ANGLE = 54492.7708 DIHED = 76198.8926 1-4 NB = 25143.5810 1-4 EEL = 340844.6629 VDWAALS = 230914.3585 EELEC = -2879968.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 69816.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644599.4752 EKtot = 487983.9373 EPtot = -2132583.4125 BOND = 20318.5898 ANGLE = 54306.2724 DIHED = 76130.4967 1-4 NB = 25150.3773 1-4 EEL = 340867.8178 VDWAALS = 229002.4161 EELEC = -2878359.3826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 69817.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644598.7612 EKtot = 487658.1235 EPtot = -2132256.8847 BOND = 20602.2337 ANGLE = 54490.1183 DIHED = 76217.5173 1-4 NB = 25226.7308 1-4 EEL = 340875.0264 VDWAALS = 230423.5048 EELEC = -2880092.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 69818.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644600.3465 EKtot = 487928.8029 EPtot = -2132529.1494 BOND = 20529.6955 ANGLE = 54382.0258 DIHED = 76203.4486 1-4 NB = 25214.3575 1-4 EEL = 340986.0333 VDWAALS = 230420.8275 EELEC = -2880265.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 69819.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644593.8341 EKtot = 487576.8413 EPtot = -2132170.6754 BOND = 20538.3022 ANGLE = 54453.4932 DIHED = 76166.9391 1-4 NB = 25250.7598 1-4 EEL = 341019.6198 VDWAALS = 230502.6966 EELEC = -2880102.4861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 69820.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644599.6551 EKtot = 487365.9283 EPtot = -2131965.5834 BOND = 20641.5907 ANGLE = 54289.7038 DIHED = 76159.4098 1-4 NB = 25312.0321 1-4 EEL = 340681.7748 VDWAALS = 232095.2725 EELEC = -2881145.3670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 69821.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644592.9242 EKtot = 487742.0000 EPtot = -2132334.9241 BOND = 20510.9989 ANGLE = 54147.2087 DIHED = 76226.6135 1-4 NB = 25232.0700 1-4 EEL = 340964.1494 VDWAALS = 230316.6836 EELEC = -2879732.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 69822.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644592.6928 EKtot = 488067.4794 EPtot = -2132660.1722 BOND = 20589.4009 ANGLE = 54152.3327 DIHED = 76143.3068 1-4 NB = 25208.3703 1-4 EEL = 341042.5004 VDWAALS = 230712.8917 EELEC = -2880508.9750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 69823.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644590.7220 EKtot = 488013.4932 EPtot = -2132604.2152 BOND = 20344.2955 ANGLE = 54176.6386 DIHED = 76068.6549 1-4 NB = 25252.6827 1-4 EEL = 340844.4337 VDWAALS = 229596.9326 EELEC = -2878887.8533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 69824.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644585.0245 EKtot = 487636.1362 EPtot = -2132221.1607 BOND = 20724.8653 ANGLE = 54482.1716 DIHED = 76123.4189 1-4 NB = 25207.5011 1-4 EEL = 340684.8469 VDWAALS = 230435.8041 EELEC = -2879879.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 69825.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644598.5869 EKtot = 487972.4736 EPtot = -2132571.0604 BOND = 20193.0641 ANGLE = 54066.0790 DIHED = 76349.8583 1-4 NB = 25301.6540 1-4 EEL = 340923.3352 VDWAALS = 231097.4966 EELEC = -2880502.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 69826.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644595.6278 EKtot = 487728.8727 EPtot = -2132324.5005 BOND = 20342.0477 ANGLE = 54585.9453 DIHED = 76191.4855 1-4 NB = 25227.7803 1-4 EEL = 340872.9153 VDWAALS = 231390.7600 EELEC = -2880935.4347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 69827.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644598.0907 EKtot = 488087.2676 EPtot = -2132685.3583 BOND = 20325.7082 ANGLE = 54256.9966 DIHED = 76291.2079 1-4 NB = 25216.6019 1-4 EEL = 341133.9295 VDWAALS = 231564.5318 EELEC = -2881474.3341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 69828.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644599.6736 EKtot = 488087.8608 EPtot = -2132687.5344 BOND = 20378.1506 ANGLE = 54112.3837 DIHED = 76326.3341 1-4 NB = 25221.0110 1-4 EEL = 341274.8270 VDWAALS = 229943.0801 EELEC = -2879943.3208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 69829.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644598.7250 EKtot = 487738.8175 EPtot = -2132337.5426 BOND = 20110.8514 ANGLE = 54125.3477 DIHED = 76208.6301 1-4 NB = 25382.3763 1-4 EEL = 341078.6959 VDWAALS = 229850.1929 EELEC = -2879093.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 69830.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644594.0080 EKtot = 487552.2497 EPtot = -2132146.2577 BOND = 20286.9357 ANGLE = 54506.4372 DIHED = 76279.3033 1-4 NB = 25282.4854 1-4 EEL = 340845.0896 VDWAALS = 230044.5686 EELEC = -2879391.0774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 69831.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644589.2851 EKtot = 487441.5899 EPtot = -2132030.8750 BOND = 20400.1949 ANGLE = 54470.0755 DIHED = 76174.4010 1-4 NB = 25085.8095 1-4 EEL = 340758.9398 VDWAALS = 230368.1724 EELEC = -2879288.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 69832.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644589.4539 EKtot = 487435.0352 EPtot = -2132024.4890 BOND = 20394.8611 ANGLE = 54172.4627 DIHED = 76188.3375 1-4 NB = 25120.0684 1-4 EEL = 340898.7124 VDWAALS = 230382.3887 EELEC = -2879181.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 69833.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644593.5449 EKtot = 488083.9793 EPtot = -2132677.5243 BOND = 20451.6906 ANGLE = 54364.1168 DIHED = 76106.4490 1-4 NB = 25250.6333 1-4 EEL = 341022.9558 VDWAALS = 231066.0634 EELEC = -2880939.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 69834.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644593.4647 EKtot = 486837.9950 EPtot = -2131431.4597 BOND = 20647.1206 ANGLE = 54519.0493 DIHED = 76256.2497 1-4 NB = 25252.4569 1-4 EEL = 341092.5338 VDWAALS = 231348.1217 EELEC = -2880546.9917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 69835.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644593.3176 EKtot = 487651.7446 EPtot = -2132245.0622 BOND = 20554.9865 ANGLE = 54489.0971 DIHED = 76214.8815 1-4 NB = 25229.5466 1-4 EEL = 340963.9968 VDWAALS = 230768.2833 EELEC = -2880465.8539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 69836.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644599.5823 EKtot = 487517.2993 EPtot = -2132116.8816 BOND = 20739.6543 ANGLE = 53990.7448 DIHED = 76459.0159 1-4 NB = 25214.0835 1-4 EEL = 340983.9500 VDWAALS = 229848.6757 EELEC = -2879353.0057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 69837.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644599.1216 EKtot = 487631.7534 EPtot = -2132230.8750 BOND = 20561.0377 ANGLE = 54258.6389 DIHED = 76342.0746 1-4 NB = 25203.2175 1-4 EEL = 341224.8889 VDWAALS = 230982.2766 EELEC = -2880803.0092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 69838.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644600.9068 EKtot = 488348.0567 EPtot = -2132948.9634 BOND = 20297.3685 ANGLE = 54134.1563 DIHED = 76120.0297 1-4 NB = 25249.8049 1-4 EEL = 341253.0774 VDWAALS = 229487.7025 EELEC = -2879491.1027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 69839.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644594.4660 EKtot = 487733.6330 EPtot = -2132328.0990 BOND = 20477.9623 ANGLE = 54361.1513 DIHED = 76001.7849 1-4 NB = 25330.0568 1-4 EEL = 341184.6639 VDWAALS = 231011.3716 EELEC = -2880695.0897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 69840.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644597.1706 EKtot = 488021.6460 EPtot = -2132618.8166 BOND = 20597.1662 ANGLE = 54408.9372 DIHED = 76310.5082 1-4 NB = 25263.7983 1-4 EEL = 340981.7578 VDWAALS = 230397.1721 EELEC = -2880578.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 69841.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644601.8966 EKtot = 488618.8344 EPtot = -2133220.7310 BOND = 20425.2527 ANGLE = 54306.5572 DIHED = 76176.5936 1-4 NB = 25164.0935 1-4 EEL = 340928.0426 VDWAALS = 231082.5443 EELEC = -2881303.8150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 69842.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644594.3580 EKtot = 487563.3147 EPtot = -2132157.6728 BOND = 20567.4406 ANGLE = 54285.4497 DIHED = 76185.6156 1-4 NB = 25300.8278 1-4 EEL = 341088.9592 VDWAALS = 230172.5173 EELEC = -2879758.4830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 69843.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644597.7935 EKtot = 487143.0076 EPtot = -2131740.8011 BOND = 20422.7587 ANGLE = 54438.7053 DIHED = 76237.8894 1-4 NB = 25330.6963 1-4 EEL = 340889.9361 VDWAALS = 230364.7570 EELEC = -2879425.5439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 69844.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644601.1639 EKtot = 487864.2111 EPtot = -2132465.3750 BOND = 20516.0646 ANGLE = 54119.2950 DIHED = 76172.8491 1-4 NB = 25286.8480 1-4 EEL = 341204.3712 VDWAALS = 229403.6373 EELEC = -2879168.4403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 69845.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644598.0194 EKtot = 487016.0097 EPtot = -2131614.0291 BOND = 20463.8261 ANGLE = 54252.3096 DIHED = 76025.6261 1-4 NB = 25323.6703 1-4 EEL = 341058.4314 VDWAALS = 231630.0518 EELEC = -2880367.9443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 69846.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644600.0968 EKtot = 487232.4320 EPtot = -2131832.5289 BOND = 20622.5732 ANGLE = 54242.8984 DIHED = 76314.0240 1-4 NB = 25158.4139 1-4 EEL = 341149.5323 VDWAALS = 231876.1516 EELEC = -2881196.1223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 69847.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644600.1314 EKtot = 487661.1946 EPtot = -2132261.3260 BOND = 20431.6257 ANGLE = 54305.6939 DIHED = 76372.9150 1-4 NB = 25251.3143 1-4 EEL = 341032.2394 VDWAALS = 230604.8041 EELEC = -2880259.9184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 69848.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644593.9357 EKtot = 487496.9549 EPtot = -2132090.8906 BOND = 20421.4992 ANGLE = 54068.9823 DIHED = 76076.6249 1-4 NB = 25379.5568 1-4 EEL = 341242.6214 VDWAALS = 230560.0834 EELEC = -2879840.2585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 69849.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644592.8211 EKtot = 488502.0393 EPtot = -2133094.8604 BOND = 20377.5355 ANGLE = 54355.5674 DIHED = 76280.5630 1-4 NB = 25196.9659 1-4 EEL = 341012.2476 VDWAALS = 230938.6614 EELEC = -2881256.4011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 69850.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644594.8727 EKtot = 488065.6125 EPtot = -2132660.4852 BOND = 20285.2014 ANGLE = 53977.3023 DIHED = 76084.7024 1-4 NB = 25352.6737 1-4 EEL = 341415.2254 VDWAALS = 230295.8787 EELEC = -2880071.4693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4430E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 69851.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644594.6764 EKtot = 488193.7997 EPtot = -2132788.4761 BOND = 20340.6739 ANGLE = 54280.2426 DIHED = 76275.1647 1-4 NB = 25282.0837 1-4 EEL = 340999.2689 VDWAALS = 230799.2561 EELEC = -2880765.1661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 69852.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644590.8505 EKtot = 487320.0666 EPtot = -2131910.9171 BOND = 20383.1896 ANGLE = 54402.7293 DIHED = 76223.3315 1-4 NB = 25303.4531 1-4 EEL = 341257.7030 VDWAALS = 230793.9320 EELEC = -2880275.2556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 69853.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644595.1851 EKtot = 487508.0300 EPtot = -2132103.2152 BOND = 20359.6624 ANGLE = 54145.2749 DIHED = 76364.2868 1-4 NB = 25354.5753 1-4 EEL = 341415.8757 VDWAALS = 228513.1857 EELEC = -2878256.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 69854.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644596.6366 EKtot = 488140.9121 EPtot = -2132737.5486 BOND = 20576.7493 ANGLE = 54023.7239 DIHED = 76181.5594 1-4 NB = 25248.5928 1-4 EEL = 341290.7443 VDWAALS = 230651.5148 EELEC = -2880710.4331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 69855.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644597.0749 EKtot = 487707.1797 EPtot = -2132304.2546 BOND = 20434.3073 ANGLE = 54169.2578 DIHED = 76323.8926 1-4 NB = 25191.9692 1-4 EEL = 340988.0903 VDWAALS = 230761.1633 EELEC = -2880172.9351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 69856.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644593.2214 EKtot = 488335.7408 EPtot = -2132928.9622 BOND = 20458.3465 ANGLE = 54361.0972 DIHED = 76142.3108 1-4 NB = 25422.1956 1-4 EEL = 341258.5180 VDWAALS = 229339.4670 EELEC = -2879910.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 69857.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644592.9920 EKtot = 487959.5671 EPtot = -2132552.5591 BOND = 20638.7804 ANGLE = 54458.1319 DIHED = 76122.5001 1-4 NB = 25166.5953 1-4 EEL = 340968.4047 VDWAALS = 230699.3426 EELEC = -2880606.3141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 69858.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644593.4690 EKtot = 487613.5555 EPtot = -2132207.0245 BOND = 20439.5296 ANGLE = 54732.9718 DIHED = 76154.8411 1-4 NB = 25316.3561 1-4 EEL = 341127.9782 VDWAALS = 229709.6527 EELEC = -2879688.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 69859.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644602.1801 EKtot = 487743.4246 EPtot = -2132345.6047 BOND = 20453.3328 ANGLE = 54052.9065 DIHED = 76382.4349 1-4 NB = 25337.6243 1-4 EEL = 341158.7970 VDWAALS = 229622.2785 EELEC = -2879352.9787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 69860.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644592.8206 EKtot = 487579.4005 EPtot = -2132172.2211 BOND = 20591.9380 ANGLE = 54211.4640 DIHED = 76417.9892 1-4 NB = 25142.4724 1-4 EEL = 340863.3204 VDWAALS = 231968.2732 EELEC = -2881367.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 69861.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644596.3282 EKtot = 487591.8490 EPtot = -2132188.1772 BOND = 20643.9838 ANGLE = 54318.1861 DIHED = 76253.2164 1-4 NB = 25257.7037 1-4 EEL = 341101.3471 VDWAALS = 231175.3886 EELEC = -2880938.0028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 69862.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644596.1632 EKtot = 487913.8088 EPtot = -2132509.9720 BOND = 20486.8730 ANGLE = 54382.1638 DIHED = 76345.2459 1-4 NB = 25186.1978 1-4 EEL = 341208.4924 VDWAALS = 230941.3772 EELEC = -2881060.3221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 69863.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644597.6510 EKtot = 487586.2368 EPtot = -2132183.8878 BOND = 20391.5070 ANGLE = 54557.8641 DIHED = 76290.5033 1-4 NB = 25284.7265 1-4 EEL = 341254.6044 VDWAALS = 230704.3859 EELEC = -2880667.4790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 69864.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644600.7683 EKtot = 487772.0836 EPtot = -2132372.8519 BOND = 20476.8664 ANGLE = 54222.3765 DIHED = 76291.4500 1-4 NB = 25385.4877 1-4 EEL = 341360.2526 VDWAALS = 231791.6302 EELEC = -2881900.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 69865.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644599.6726 EKtot = 488107.7187 EPtot = -2132707.3914 BOND = 20496.8480 ANGLE = 54301.3069 DIHED = 76101.6308 1-4 NB = 25254.3137 1-4 EEL = 341500.1751 VDWAALS = 231723.3082 EELEC = -2882084.9740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 69866.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644597.1630 EKtot = 488122.1656 EPtot = -2132719.3286 BOND = 20268.0412 ANGLE = 54410.1292 DIHED = 76277.2378 1-4 NB = 25251.4589 1-4 EEL = 341151.6246 VDWAALS = 230683.5296 EELEC = -2880761.3499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 69867.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644597.6689 EKtot = 487136.0420 EPtot = -2131733.7109 BOND = 20484.6292 ANGLE = 54371.5594 DIHED = 76100.1805 1-4 NB = 25274.3135 1-4 EEL = 341084.8789 VDWAALS = 230166.5478 EELEC = -2879215.8202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 69868.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644598.1048 EKtot = 487565.7034 EPtot = -2132163.8082 BOND = 20537.6585 ANGLE = 54470.7258 DIHED = 76177.1916 1-4 NB = 25254.3624 1-4 EEL = 341011.3760 VDWAALS = 230403.0279 EELEC = -2880018.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 69869.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644598.6597 EKtot = 488002.9928 EPtot = -2132601.6525 BOND = 20366.9675 ANGLE = 54468.0416 DIHED = 76306.7849 1-4 NB = 25281.4326 1-4 EEL = 341249.8717 VDWAALS = 231038.2271 EELEC = -2881312.9779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 69870.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644595.1687 EKtot = 488138.3441 EPtot = -2132733.5128 BOND = 20746.8325 ANGLE = 54155.2649 DIHED = 76194.6362 1-4 NB = 25243.5905 1-4 EEL = 341039.6801 VDWAALS = 230076.5453 EELEC = -2880190.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 69871.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644596.5564 EKtot = 487902.5375 EPtot = -2132499.0939 BOND = 20650.5676 ANGLE = 54520.1633 DIHED = 76023.5544 1-4 NB = 25209.1976 1-4 EEL = 341066.2092 VDWAALS = 231280.5168 EELEC = -2881249.3028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 69872.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644595.3474 EKtot = 487761.2996 EPtot = -2132356.6471 BOND = 20394.8715 ANGLE = 54469.1466 DIHED = 76078.6065 1-4 NB = 25332.7860 1-4 EEL = 341137.2883 VDWAALS = 231318.1351 EELEC = -2881087.4811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 69873.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644598.8751 EKtot = 487846.7578 EPtot = -2132445.6329 BOND = 20440.5886 ANGLE = 54006.9273 DIHED = 76097.0154 1-4 NB = 25277.3570 1-4 EEL = 341472.7243 VDWAALS = 231701.2968 EELEC = -2881441.5422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 69874.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644594.8139 EKtot = 487111.8602 EPtot = -2131706.6741 BOND = 20507.0740 ANGLE = 54240.6066 DIHED = 76322.0223 1-4 NB = 25261.1638 1-4 EEL = 341151.9444 VDWAALS = 230116.1794 EELEC = -2879305.6645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 69875.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644593.8941 EKtot = 487720.3794 EPtot = -2132314.2734 BOND = 20349.6322 ANGLE = 54582.6725 DIHED = 76270.6639 1-4 NB = 25243.8256 1-4 EEL = 341065.0866 VDWAALS = 229295.9156 EELEC = -2879122.0697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 69876.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644594.8735 EKtot = 487176.3408 EPtot = -2131771.2143 BOND = 20443.1187 ANGLE = 54283.2797 DIHED = 76089.0987 1-4 NB = 25250.7929 1-4 EEL = 341189.0418 VDWAALS = 230489.9880 EELEC = -2879516.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 69877.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644596.5498 EKtot = 487250.3824 EPtot = -2131846.9322 BOND = 20425.7030 ANGLE = 54164.2728 DIHED = 76169.2912 1-4 NB = 25257.2866 1-4 EEL = 341186.5642 VDWAALS = 230101.3281 EELEC = -2879151.3782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 69878.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644587.3039 EKtot = 486942.9411 EPtot = -2131530.2450 BOND = 20669.6430 ANGLE = 54122.7680 DIHED = 76328.8991 1-4 NB = 25225.0071 1-4 EEL = 341288.7581 VDWAALS = 229813.5087 EELEC = -2878978.8290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 69879.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644589.8366 EKtot = 487167.3038 EPtot = -2131757.1404 BOND = 20534.1059 ANGLE = 54249.1002 DIHED = 76346.7334 1-4 NB = 25184.7789 1-4 EEL = 341361.3544 VDWAALS = 230306.5519 EELEC = -2879739.7651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 69880.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644603.6761 EKtot = 488552.7520 EPtot = -2133156.4281 BOND = 20288.0968 ANGLE = 54389.6467 DIHED = 76072.1431 1-4 NB = 25282.8762 1-4 EEL = 341516.6931 VDWAALS = 229790.8476 EELEC = -2880496.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 69881.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644593.3231 EKtot = 487271.7238 EPtot = -2131865.0469 BOND = 20566.1412 ANGLE = 54301.5645 DIHED = 76118.7501 1-4 NB = 25111.1980 1-4 EEL = 341032.1753 VDWAALS = 230555.4129 EELEC = -2879550.2889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 69882.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644598.6707 EKtot = 487640.6772 EPtot = -2132239.3479 BOND = 20265.3498 ANGLE = 54615.7488 DIHED = 76170.6783 1-4 NB = 25215.7452 1-4 EEL = 341314.9160 VDWAALS = 229512.4976 EELEC = -2879334.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 69883.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644594.3212 EKtot = 487005.2524 EPtot = -2131599.5736 BOND = 20348.8087 ANGLE = 53996.0798 DIHED = 76156.5178 1-4 NB = 25247.1504 1-4 EEL = 341313.3455 VDWAALS = 230186.2361 EELEC = -2878847.7120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 69884.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644594.2725 EKtot = 488266.7766 EPtot = -2132861.0491 BOND = 20413.0617 ANGLE = 54261.7032 DIHED = 76329.8088 1-4 NB = 25178.9066 1-4 EEL = 341346.0084 VDWAALS = 231979.2383 EELEC = -2882369.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 69885.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644598.4925 EKtot = 487519.7973 EPtot = -2132118.2898 BOND = 20311.7280 ANGLE = 54279.3354 DIHED = 76205.3654 1-4 NB = 25392.6794 1-4 EEL = 341472.4812 VDWAALS = 230847.8367 EELEC = -2880627.7160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 69886.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644593.9692 EKtot = 487669.2219 EPtot = -2132263.1911 BOND = 20568.0640 ANGLE = 54183.8116 DIHED = 76194.6403 1-4 NB = 25205.4311 1-4 EEL = 341059.3518 VDWAALS = 230704.8331 EELEC = -2880179.3230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 69887.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644600.2738 EKtot = 487536.6239 EPtot = -2132136.8977 BOND = 20284.7547 ANGLE = 54158.1464 DIHED = 76117.3038 1-4 NB = 25384.7081 1-4 EEL = 341392.1369 VDWAALS = 230064.0577 EELEC = -2879538.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 69888.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644593.2070 EKtot = 487369.5086 EPtot = -2131962.7157 BOND = 20526.0151 ANGLE = 54256.7799 DIHED = 76188.1507 1-4 NB = 25220.4440 1-4 EEL = 341046.5800 VDWAALS = 230205.8668 EELEC = -2879406.5521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 69889.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644599.5794 EKtot = 487837.5173 EPtot = -2132437.0967 BOND = 20476.2955 ANGLE = 54279.4261 DIHED = 76108.7641 1-4 NB = 25143.5918 1-4 EEL = 341304.7632 VDWAALS = 231131.9218 EELEC = -2880881.8590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 69890.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644599.7505 EKtot = 488047.7968 EPtot = -2132647.5473 BOND = 20433.3752 ANGLE = 54369.1674 DIHED = 76051.2815 1-4 NB = 25223.1989 1-4 EEL = 341238.0847 VDWAALS = 230401.1953 EELEC = -2880363.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 69891.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644598.3935 EKtot = 488324.1389 EPtot = -2132922.5323 BOND = 20291.6943 ANGLE = 54209.9476 DIHED = 76351.1721 1-4 NB = 25374.4563 1-4 EEL = 341299.4083 VDWAALS = 230268.5458 EELEC = -2880717.7567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 69892.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644594.0411 EKtot = 487733.6080 EPtot = -2132327.6491 BOND = 20325.4962 ANGLE = 54202.8641 DIHED = 76178.3388 1-4 NB = 25365.0533 1-4 EEL = 341307.7161 VDWAALS = 229537.9552 EELEC = -2879245.0728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 69893.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644592.7639 EKtot = 488305.8424 EPtot = -2132898.6063 BOND = 20532.2487 ANGLE = 53962.9757 DIHED = 76209.8799 1-4 NB = 25221.6218 1-4 EEL = 341081.1995 VDWAALS = 230793.5031 EELEC = -2880700.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 69894.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644594.0442 EKtot = 486898.4714 EPtot = -2131492.5156 BOND = 20411.2453 ANGLE = 54188.6293 DIHED = 76167.2373 1-4 NB = 25203.3990 1-4 EEL = 341202.9369 VDWAALS = 230259.0010 EELEC = -2878924.9644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 69895.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644595.9369 EKtot = 486863.4850 EPtot = -2131459.4219 BOND = 20452.5899 ANGLE = 54515.7392 DIHED = 76229.7059 1-4 NB = 25170.9630 1-4 EEL = 341021.7018 VDWAALS = 231287.6538 EELEC = -2880137.7755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 69896.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644600.9827 EKtot = 487484.8533 EPtot = -2132085.8360 BOND = 20348.0911 ANGLE = 54384.6146 DIHED = 76097.8178 1-4 NB = 25132.7888 1-4 EEL = 341411.7873 VDWAALS = 230897.1736 EELEC = -2880358.1092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 69897.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644595.1348 EKtot = 487030.4180 EPtot = -2131625.5528 BOND = 20462.6515 ANGLE = 53964.3074 DIHED = 76204.4613 1-4 NB = 25192.9277 1-4 EEL = 341206.9829 VDWAALS = 230090.8318 EELEC = -2878747.7155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 69898.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644598.4074 EKtot = 487832.5905 EPtot = -2132430.9980 BOND = 20370.3927 ANGLE = 54071.5166 DIHED = 76277.9819 1-4 NB = 25330.2411 1-4 EEL = 341129.4032 VDWAALS = 231315.5769 EELEC = -2880926.1104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 69899.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644599.5851 EKtot = 487691.3496 EPtot = -2132290.9348 BOND = 20221.9243 ANGLE = 53878.7475 DIHED = 75956.6617 1-4 NB = 25425.4264 1-4 EEL = 341555.5859 VDWAALS = 230784.3895 EELEC = -2880113.6699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 69900.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644593.6431 EKtot = 487632.5900 EPtot = -2132226.2331 BOND = 20512.0663 ANGLE = 54194.4461 DIHED = 76195.2548 1-4 NB = 25230.3906 1-4 EEL = 341373.9310 VDWAALS = 229702.1002 EELEC = -2879434.4222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 69900.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644599.1544 EKtot = 487721.3533 EPtot = -2132320.5077 BOND = 20459.4529 ANGLE = 54282.0789 DIHED = 76188.2292 1-4 NB = 25253.0624 1-4 EEL = 341169.8214 VDWAALS = 230611.5689 EELEC = -2880284.7214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 69900.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.2553 EKtot = 439.1527 EPtot = 440.1721 BOND = 119.5971 ANGLE = 191.0827 DIHED = 99.2386 1-4 NB = 70.8624 1-4 EEL = 185.5299 VDWAALS = 697.9222 EELEC = 880.9295 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.4729 Ewald error estimate: 0.1931E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10746.72 23.99 | Nonbond 31956.69 71.34 | Bond 12.29 0.03 | Angle 94.38 0.21 | Dihedral 386.15 0.86 | Shake 814.12 1.82 | RunMD 784.34 1.75 | Other 0.61 0.00 | ------------------------------ | Total 44795.31 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4155.19 9.28 | Build List 1408.87 3.15 | --------------------------------- | Total 5564.07 12.42 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16449.21 36.72 | Exclude Masked 478.14 1.07 | Other 1467.62 3.28 | --------------------------------- | Total 18394.96 41.06 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 501.13 1.12 | Grid Charges 546.21 1.22 | Scalar Sum 1981.83 4.42 | Gradient Sum 946.32 2.11 | FFT 3798.54 8.48 | --------------------------------- | Total 7774.02 17.35 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.65 0.47 | Image Reassign 14.04 0.03 | FFT Reassign 0.57 0.00 | ------------------------------------ | Total 223.26 0.50 | Master Setup CPU time: 5.92 seconds | Master NonSetup CPU time: 46826.87 seconds | Master Total CPU time: 46832.79 seconds 13.01 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46913 seconds | Master Total wall time: 46919 seconds 13.03 hours