------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/18/2008 at 02:20:35 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod65.out | INPCRD: 116_1XCK_apo_temp320_prod64.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod65.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod65.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 = 83400.000 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) = 83401.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644372.9037 EKtot = 487397.4702 EPtot = -2131770.3739 BOND = 20503.1833 ANGLE = 54114.8395 DIHED = 76065.4356 1-4 NB = 25271.4462 1-4 EEL = 341304.2846 VDWAALS = 232128.8820 EELEC = -2881158.4451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 83402.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644371.5260 EKtot = 488560.5522 EPtot = -2132932.0782 BOND = 20352.9719 ANGLE = 54528.7544 DIHED = 76168.3182 1-4 NB = 25122.0187 1-4 EEL = 340961.7119 VDWAALS = 230631.6072 EELEC = -2880697.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 83403.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644375.6740 EKtot = 488023.2774 EPtot = -2132398.9514 BOND = 20399.4619 ANGLE = 54168.8333 DIHED = 76312.9480 1-4 NB = 25212.5486 1-4 EEL = 341323.9527 VDWAALS = 230507.0719 EELEC = -2880323.7678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 83404.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644376.7789 EKtot = 488689.8565 EPtot = -2133066.6354 BOND = 20249.8981 ANGLE = 54402.0346 DIHED = 76162.1275 1-4 NB = 25275.6544 1-4 EEL = 341037.7765 VDWAALS = 230760.4177 EELEC = -2880954.5442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 83405.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644372.3707 EKtot = 488147.9152 EPtot = -2132520.2859 BOND = 20595.6012 ANGLE = 54125.7563 DIHED = 76218.8424 1-4 NB = 25363.5433 1-4 EEL = 341286.1971 VDWAALS = 230465.8157 EELEC = -2880576.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 83406.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644368.8925 EKtot = 488642.4641 EPtot = -2133011.3566 BOND = 20431.2998 ANGLE = 54580.4967 DIHED = 76078.9521 1-4 NB = 25309.7761 1-4 EEL = 341194.8849 VDWAALS = 231606.2846 EELEC = -2882213.0508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 83407.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644371.6788 EKtot = 488302.3179 EPtot = -2132673.9967 BOND = 20421.0699 ANGLE = 53858.6839 DIHED = 76175.7140 1-4 NB = 25272.9991 1-4 EEL = 341421.0662 VDWAALS = 230141.9752 EELEC = -2879965.5049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 83408.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644369.2590 EKtot = 488443.4221 EPtot = -2132812.6811 BOND = 20586.8268 ANGLE = 54036.8380 DIHED = 76095.7558 1-4 NB = 25407.0809 1-4 EEL = 341150.2778 VDWAALS = 230877.5622 EELEC = -2880967.0227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 83409.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644373.1669 EKtot = 488516.2721 EPtot = -2132889.4390 BOND = 20432.5524 ANGLE = 54105.4341 DIHED = 76173.3676 1-4 NB = 25237.3676 1-4 EEL = 341240.7090 VDWAALS = 231571.0305 EELEC = -2881649.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 83410.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644366.4410 EKtot = 488195.7381 EPtot = -2132562.1791 BOND = 20479.2617 ANGLE = 54253.7854 DIHED = 76110.0782 1-4 NB = 25264.6079 1-4 EEL = 341299.0651 VDWAALS = 230246.3000 EELEC = -2880215.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 83411.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644366.9884 EKtot = 487680.6187 EPtot = -2132047.6070 BOND = 20404.8535 ANGLE = 54476.9559 DIHED = 76180.9130 1-4 NB = 25243.9883 1-4 EEL = 341069.1762 VDWAALS = 230755.1482 EELEC = -2880178.6421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 83412.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644366.1686 EKtot = 487231.5404 EPtot = -2131597.7090 BOND = 20372.1749 ANGLE = 54417.1060 DIHED = 76072.1914 1-4 NB = 25305.8738 1-4 EEL = 341087.6197 VDWAALS = 231355.4674 EELEC = -2880208.1423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 83413.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644372.0340 EKtot = 487486.7985 EPtot = -2131858.8326 BOND = 20382.2306 ANGLE = 54295.2929 DIHED = 76105.3670 1-4 NB = 25281.7789 1-4 EEL = 341086.2257 VDWAALS = 230390.3967 EELEC = -2879400.1244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 83414.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644371.6991 EKtot = 487169.0928 EPtot = -2131540.7919 BOND = 20173.0321 ANGLE = 54241.2986 DIHED = 76220.6151 1-4 NB = 25288.6364 1-4 EEL = 341399.0319 VDWAALS = 230598.9038 EELEC = -2879462.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 83415.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644376.3589 EKtot = 488514.5219 EPtot = -2132890.8808 BOND = 20400.7847 ANGLE = 54016.8380 DIHED = 76317.4393 1-4 NB = 25401.8693 1-4 EEL = 341554.5538 VDWAALS = 229978.7978 EELEC = -2880561.1638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 83416.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644370.8351 EKtot = 487771.7358 EPtot = -2132142.5709 BOND = 20446.1023 ANGLE = 54126.5171 DIHED = 76293.1687 1-4 NB = 25307.8192 1-4 EEL = 341263.4761 VDWAALS = 232221.1149 EELEC = -2881800.7692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 83417.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644371.1608 EKtot = 487567.3369 EPtot = -2131938.4977 BOND = 20435.3965 ANGLE = 54473.9843 DIHED = 76170.9647 1-4 NB = 25350.0922 1-4 EEL = 341356.8834 VDWAALS = 230940.0260 EELEC = -2880665.8449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 83418.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644371.1066 EKtot = 488106.9547 EPtot = -2132478.0613 BOND = 20604.6224 ANGLE = 54191.1944 DIHED = 76269.3535 1-4 NB = 25243.4909 1-4 EEL = 341012.2498 VDWAALS = 230828.3019 EELEC = -2880627.2741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 83419.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644372.1295 EKtot = 488238.8066 EPtot = -2132610.9362 BOND = 20470.9052 ANGLE = 54082.9247 DIHED = 76189.7846 1-4 NB = 25247.0166 1-4 EEL = 340959.4962 VDWAALS = 230390.3380 EELEC = -2879951.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 83420.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644369.8543 EKtot = 487185.7369 EPtot = -2131555.5912 BOND = 20275.0828 ANGLE = 53892.2623 DIHED = 76539.8391 1-4 NB = 25346.3510 1-4 EEL = 341140.8414 VDWAALS = 231353.6528 EELEC = -2880103.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 83421.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644370.5713 EKtot = 488302.6351 EPtot = -2132673.2064 BOND = 20507.6617 ANGLE = 54074.3535 DIHED = 76272.0463 1-4 NB = 25200.6578 1-4 EEL = 341067.6480 VDWAALS = 230995.5219 EELEC = -2880791.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 83422.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644367.7582 EKtot = 487597.8373 EPtot = -2131965.5954 BOND = 20426.9363 ANGLE = 54389.7035 DIHED = 76217.5518 1-4 NB = 25367.9710 1-4 EEL = 341157.7763 VDWAALS = 230253.5987 EELEC = -2879779.1331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 83423.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644370.2975 EKtot = 487519.5439 EPtot = -2131889.8415 BOND = 20533.2696 ANGLE = 54610.6342 DIHED = 76106.8246 1-4 NB = 25236.0242 1-4 EEL = 341063.2088 VDWAALS = 230102.3146 EELEC = -2879542.1174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 83424.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644373.5619 EKtot = 488458.5977 EPtot = -2132832.1596 BOND = 20776.6530 ANGLE = 54422.5113 DIHED = 76269.0478 1-4 NB = 25294.0436 1-4 EEL = 341043.3438 VDWAALS = 230696.9520 EELEC = -2881334.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 83425.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644374.9134 EKtot = 487994.0495 EPtot = -2132368.9629 BOND = 20488.2652 ANGLE = 54511.8742 DIHED = 76262.3261 1-4 NB = 25238.3262 1-4 EEL = 341311.7616 VDWAALS = 230718.7057 EELEC = -2880900.2219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 83426.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644370.3834 EKtot = 487281.3779 EPtot = -2131651.7613 BOND = 20501.8887 ANGLE = 54723.1015 DIHED = 76155.0751 1-4 NB = 25148.3905 1-4 EEL = 341048.6653 VDWAALS = 230299.9332 EELEC = -2879528.8155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 83427.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644370.4653 EKtot = 487750.4699 EPtot = -2132120.9352 BOND = 20514.9368 ANGLE = 54270.0759 DIHED = 76201.6016 1-4 NB = 25249.9662 1-4 EEL = 341144.2035 VDWAALS = 230932.3253 EELEC = -2880434.0446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 83428.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644376.7799 EKtot = 488370.2432 EPtot = -2132747.0230 BOND = 20464.9632 ANGLE = 54280.7858 DIHED = 76138.5559 1-4 NB = 25087.6365 1-4 EEL = 341136.6834 VDWAALS = 229696.3222 EELEC = -2879551.9700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 83429.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644373.9352 EKtot = 487688.3423 EPtot = -2132062.2774 BOND = 20385.7128 ANGLE = 54445.7017 DIHED = 76199.6398 1-4 NB = 25386.4223 1-4 EEL = 341426.4109 VDWAALS = 230939.5855 EELEC = -2880845.7503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 83430.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644371.4966 EKtot = 487581.0999 EPtot = -2131952.5965 BOND = 21006.9394 ANGLE = 54492.0580 DIHED = 76104.3800 1-4 NB = 25093.0839 1-4 EEL = 341038.4755 VDWAALS = 230781.5928 EELEC = -2880469.1261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 83431.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644375.3928 EKtot = 487550.3964 EPtot = -2131925.7892 BOND = 20486.3868 ANGLE = 54443.8682 DIHED = 76261.5961 1-4 NB = 25264.9646 1-4 EEL = 341208.0662 VDWAALS = 231124.1286 EELEC = -2880714.7997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 83432.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644371.7279 EKtot = 488060.6851 EPtot = -2132432.4130 BOND = 20475.6710 ANGLE = 54393.0664 DIHED = 76264.0377 1-4 NB = 25267.9044 1-4 EEL = 341206.0060 VDWAALS = 230737.9964 EELEC = -2880777.0949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 83433.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644374.4829 EKtot = 488618.9596 EPtot = -2132993.4425 BOND = 20555.1157 ANGLE = 54037.5006 DIHED = 76243.1734 1-4 NB = 25198.0437 1-4 EEL = 341325.5907 VDWAALS = 231293.1814 EELEC = -2881646.0480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 83434.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644371.5205 EKtot = 487964.8177 EPtot = -2132336.3382 BOND = 20361.9648 ANGLE = 54433.5076 DIHED = 76155.4825 1-4 NB = 25282.1737 1-4 EEL = 341121.1996 VDWAALS = 230533.0704 EELEC = -2880223.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 83435.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644375.1623 EKtot = 487729.4945 EPtot = -2132104.6568 BOND = 20577.4779 ANGLE = 54337.7451 DIHED = 76257.5185 1-4 NB = 25319.3701 1-4 EEL = 341350.6691 VDWAALS = 230946.3629 EELEC = -2880893.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 83436.000 TEMP(K) = 318.30 PRESS = 0.0 Etot = -1644368.1129 EKtot = 486911.1680 EPtot = -2131279.2809 BOND = 20630.8264 ANGLE = 54630.5234 DIHED = 76175.3818 1-4 NB = 25324.0075 1-4 EEL = 341353.0357 VDWAALS = 231982.5204 EELEC = -2881375.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 83437.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644376.0842 EKtot = 488002.2543 EPtot = -2132378.3385 BOND = 20558.4879 ANGLE = 54371.9235 DIHED = 76140.0523 1-4 NB = 25262.6079 1-4 EEL = 341238.8302 VDWAALS = 231507.7971 EELEC = -2881458.0372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 83438.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644376.7232 EKtot = 487835.6654 EPtot = -2132212.3885 BOND = 20388.5785 ANGLE = 54248.4997 DIHED = 76328.1012 1-4 NB = 25243.5526 1-4 EEL = 341497.1293 VDWAALS = 230281.8031 EELEC = -2880200.0530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 83439.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644374.3751 EKtot = 488034.1228 EPtot = -2132408.4979 BOND = 20518.3292 ANGLE = 54277.8404 DIHED = 76356.5549 1-4 NB = 25234.3718 1-4 EEL = 341272.2976 VDWAALS = 230888.9418 EELEC = -2880956.8335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 83440.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644369.7402 EKtot = 488220.6752 EPtot = -2132590.4154 BOND = 20471.8409 ANGLE = 54179.9237 DIHED = 76190.6284 1-4 NB = 25225.0708 1-4 EEL = 341341.5937 VDWAALS = 229672.2472 EELEC = -2879671.7200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 83441.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644369.4077 EKtot = 488040.0525 EPtot = -2132409.4602 BOND = 20360.2609 ANGLE = 54297.3935 DIHED = 76256.1496 1-4 NB = 25322.5463 1-4 EEL = 341488.4683 VDWAALS = 230093.7790 EELEC = -2880228.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 83442.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644369.7967 EKtot = 487987.0657 EPtot = -2132356.8625 BOND = 20461.4495 ANGLE = 54246.8573 DIHED = 76162.1987 1-4 NB = 25202.7155 1-4 EEL = 341153.4581 VDWAALS = 230372.9346 EELEC = -2879956.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 83443.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644371.6330 EKtot = 487533.5559 EPtot = -2131905.1889 BOND = 20373.4046 ANGLE = 54363.6265 DIHED = 76257.1193 1-4 NB = 25300.4268 1-4 EEL = 341071.6986 VDWAALS = 231362.2693 EELEC = -2880633.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 83444.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644379.3038 EKtot = 488090.4732 EPtot = -2132469.7771 BOND = 20264.6012 ANGLE = 54140.8060 DIHED = 76375.4891 1-4 NB = 25321.9819 1-4 EEL = 341424.5561 VDWAALS = 231673.5751 EELEC = -2881670.7866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 83445.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644373.3721 EKtot = 488448.8901 EPtot = -2132822.2622 BOND = 20458.4951 ANGLE = 54329.1868 DIHED = 76353.0603 1-4 NB = 25212.4026 1-4 EEL = 340918.6767 VDWAALS = 231523.3989 EELEC = -2881617.4826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 83446.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644373.2855 EKtot = 487737.8892 EPtot = -2132111.1747 BOND = 20529.5671 ANGLE = 54621.3251 DIHED = 76275.3968 1-4 NB = 25152.8419 1-4 EEL = 340885.2044 VDWAALS = 229997.3379 EELEC = -2879572.8478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 83447.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644374.6140 EKtot = 487833.9203 EPtot = -2132208.5343 BOND = 20365.4769 ANGLE = 54310.9390 DIHED = 76318.9999 1-4 NB = 25308.4466 1-4 EEL = 341219.7346 VDWAALS = 230518.5285 EELEC = -2880250.6597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 83448.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644367.0310 EKtot = 487927.2498 EPtot = -2132294.2808 BOND = 20467.8323 ANGLE = 54514.3500 DIHED = 76231.6168 1-4 NB = 25264.4735 1-4 EEL = 341423.3254 VDWAALS = 231480.7520 EELEC = -2881676.6307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 83449.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644371.7924 EKtot = 487344.1874 EPtot = -2131715.9798 BOND = 20472.2633 ANGLE = 54365.5122 DIHED = 76341.9167 1-4 NB = 25265.1761 1-4 EEL = 341054.2213 VDWAALS = 231871.2929 EELEC = -2881086.3622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 83450.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644373.1240 EKtot = 487159.7820 EPtot = -2131532.9060 BOND = 20556.4940 ANGLE = 54392.0769 DIHED = 76228.4613 1-4 NB = 25240.5543 1-4 EEL = 341032.2995 VDWAALS = 230197.1755 EELEC = -2879179.9675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 83451.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644367.9541 EKtot = 487682.0607 EPtot = -2132050.0148 BOND = 20300.9892 ANGLE = 54357.6097 DIHED = 76418.4022 1-4 NB = 25253.5924 1-4 EEL = 341108.8892 VDWAALS = 229390.1142 EELEC = -2878879.6117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 83452.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644372.1065 EKtot = 488262.9514 EPtot = -2132635.0578 BOND = 20717.2775 ANGLE = 54132.3341 DIHED = 76192.4762 1-4 NB = 25271.9942 1-4 EEL = 341108.8779 VDWAALS = 230845.2907 EELEC = -2880903.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 83453.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644367.8903 EKtot = 488315.6078 EPtot = -2132683.4982 BOND = 20274.9259 ANGLE = 54459.8143 DIHED = 76248.6778 1-4 NB = 25291.1246 1-4 EEL = 341330.7272 VDWAALS = 230883.7623 EELEC = -2881172.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 83454.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644372.5643 EKtot = 488727.3205 EPtot = -2133099.8848 BOND = 20501.2514 ANGLE = 54456.7459 DIHED = 76286.8068 1-4 NB = 25301.4283 1-4 EEL = 340995.4592 VDWAALS = 229996.6973 EELEC = -2880638.2738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 83455.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644368.5975 EKtot = 487420.3483 EPtot = -2131788.9458 BOND = 20298.7104 ANGLE = 54622.4000 DIHED = 76152.5296 1-4 NB = 25186.6003 1-4 EEL = 341061.7949 VDWAALS = 231129.8004 EELEC = -2880240.7813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 83456.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644372.2369 EKtot = 488122.6833 EPtot = -2132494.9203 BOND = 20561.9854 ANGLE = 54252.4327 DIHED = 76393.6018 1-4 NB = 25204.0288 1-4 EEL = 341255.6797 VDWAALS = 229608.9807 EELEC = -2879771.6293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 83457.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644371.5179 EKtot = 487745.8982 EPtot = -2132117.4161 BOND = 20547.5055 ANGLE = 54428.8026 DIHED = 76171.7972 1-4 NB = 25328.5052 1-4 EEL = 341286.5308 VDWAALS = 230825.8735 EELEC = -2880706.4310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 83458.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644366.7739 EKtot = 487529.6820 EPtot = -2131896.4559 BOND = 20613.5031 ANGLE = 54296.4277 DIHED = 76155.9964 1-4 NB = 25190.2975 1-4 EEL = 340938.6951 VDWAALS = 230203.3114 EELEC = -2879294.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 83459.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644371.0341 EKtot = 487624.6800 EPtot = -2131995.7141 BOND = 20441.0241 ANGLE = 54147.4516 DIHED = 76237.8150 1-4 NB = 25268.2038 1-4 EEL = 341389.3141 VDWAALS = 230783.4046 EELEC = -2880262.9272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 83460.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644371.1309 EKtot = 488206.9265 EPtot = -2132578.0574 BOND = 20296.4414 ANGLE = 54160.3257 DIHED = 76173.9240 1-4 NB = 25283.9652 1-4 EEL = 341209.1301 VDWAALS = 230833.8938 EELEC = -2880535.7377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 83461.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644368.2876 EKtot = 488214.5487 EPtot = -2132582.8363 BOND = 20583.5082 ANGLE = 53983.5019 DIHED = 76085.1024 1-4 NB = 25205.0309 1-4 EEL = 341184.5806 VDWAALS = 230382.1253 EELEC = -2880006.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 83462.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644362.0115 EKtot = 488370.3809 EPtot = -2132732.3924 BOND = 20552.4873 ANGLE = 54283.5448 DIHED = 76249.7257 1-4 NB = 25184.3017 1-4 EEL = 341126.1740 VDWAALS = 231491.2526 EELEC = -2881619.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 83463.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644370.1767 EKtot = 487305.9848 EPtot = -2131676.1615 BOND = 20463.5600 ANGLE = 53966.0265 DIHED = 76123.7186 1-4 NB = 25255.4964 1-4 EEL = 341094.5518 VDWAALS = 230774.3214 EELEC = -2879353.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 83464.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644368.7980 EKtot = 488186.1036 EPtot = -2132554.9016 BOND = 20564.6938 ANGLE = 54360.0235 DIHED = 76171.6438 1-4 NB = 25292.4663 1-4 EEL = 341139.8735 VDWAALS = 229497.0318 EELEC = -2879580.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 83465.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644370.0530 EKtot = 486885.2803 EPtot = -2131255.3333 BOND = 20367.4839 ANGLE = 54326.0630 DIHED = 76215.8412 1-4 NB = 25369.6513 1-4 EEL = 341280.3367 VDWAALS = 229701.6781 EELEC = -2878516.3874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 83466.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644371.8688 EKtot = 488030.0915 EPtot = -2132401.9603 BOND = 20382.8677 ANGLE = 54207.2392 DIHED = 76291.3451 1-4 NB = 25231.5002 1-4 EEL = 341202.5381 VDWAALS = 230444.9231 EELEC = -2880162.3737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 83467.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644371.1788 EKtot = 488019.3186 EPtot = -2132390.4974 BOND = 20410.2098 ANGLE = 54148.7688 DIHED = 76226.5063 1-4 NB = 25469.4941 1-4 EEL = 341376.8410 VDWAALS = 231176.8210 EELEC = -2881199.1383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 83468.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644368.6194 EKtot = 487571.1742 EPtot = -2131939.7936 BOND = 20537.2509 ANGLE = 54364.8833 DIHED = 76318.3313 1-4 NB = 25279.8252 1-4 EEL = 341020.9286 VDWAALS = 229786.8566 EELEC = -2879247.8695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 83469.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644375.7061 EKtot = 487330.7775 EPtot = -2131706.4836 BOND = 20501.8479 ANGLE = 54221.9514 DIHED = 76241.8740 1-4 NB = 25305.8661 1-4 EEL = 341691.6211 VDWAALS = 230298.0941 EELEC = -2879967.7382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 83470.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644370.5089 EKtot = 488300.5610 EPtot = -2132671.0699 BOND = 20560.0942 ANGLE = 54112.0412 DIHED = 76208.1670 1-4 NB = 25214.8498 1-4 EEL = 341210.2778 VDWAALS = 230666.7114 EELEC = -2880643.2113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 83471.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644367.2847 EKtot = 488404.3522 EPtot = -2132771.6369 BOND = 20388.5499 ANGLE = 54214.3384 DIHED = 76049.1116 1-4 NB = 25401.3986 1-4 EEL = 341295.7452 VDWAALS = 230731.0461 EELEC = -2880851.8267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 83472.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644369.1600 EKtot = 487270.9450 EPtot = -2131640.1049 BOND = 20388.9579 ANGLE = 54275.9221 DIHED = 76274.0602 1-4 NB = 25358.1402 1-4 EEL = 341283.1962 VDWAALS = 229953.4587 EELEC = -2879173.8401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 83473.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644372.4586 EKtot = 487479.4541 EPtot = -2131851.9127 BOND = 20215.0104 ANGLE = 54178.9068 DIHED = 76190.4377 1-4 NB = 25326.5076 1-4 EEL = 341498.2897 VDWAALS = 230259.0293 EELEC = -2879520.0942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 83474.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644370.0830 EKtot = 488070.8479 EPtot = -2132440.9309 BOND = 20352.9583 ANGLE = 53953.7147 DIHED = 76407.1057 1-4 NB = 25225.5601 1-4 EEL = 341273.2623 VDWAALS = 230184.7398 EELEC = -2879838.2717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 83475.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644374.5290 EKtot = 488518.8327 EPtot = -2132893.3617 BOND = 20506.5184 ANGLE = 53733.1170 DIHED = 76159.8622 1-4 NB = 25228.6874 1-4 EEL = 341165.5998 VDWAALS = 229911.0788 EELEC = -2879598.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 83476.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644371.0872 EKtot = 487200.7153 EPtot = -2131571.8025 BOND = 20394.9053 ANGLE = 54305.0135 DIHED = 76131.0853 1-4 NB = 25299.1134 1-4 EEL = 341344.4997 VDWAALS = 229544.3775 EELEC = -2878590.7972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 83477.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644370.6271 EKtot = 487776.3456 EPtot = -2132146.9726 BOND = 20383.0643 ANGLE = 54232.3525 DIHED = 76348.3193 1-4 NB = 25176.9114 1-4 EEL = 341115.6817 VDWAALS = 230111.5796 EELEC = -2879514.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 83478.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644368.8593 EKtot = 487590.8090 EPtot = -2131959.6684 BOND = 20690.1879 ANGLE = 54099.3214 DIHED = 76244.4991 1-4 NB = 25179.8411 1-4 EEL = 341370.3647 VDWAALS = 231522.7119 EELEC = -2881066.5944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 83479.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644371.3887 EKtot = 488205.7639 EPtot = -2132577.1526 BOND = 20288.5541 ANGLE = 54062.2071 DIHED = 76233.9400 1-4 NB = 25363.8108 1-4 EEL = 341496.2065 VDWAALS = 231603.5657 EELEC = -2881625.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 83480.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644365.4986 EKtot = 487349.6679 EPtot = -2131715.1665 BOND = 20128.4136 ANGLE = 54240.9108 DIHED = 76456.9852 1-4 NB = 25308.5915 1-4 EEL = 341228.5111 VDWAALS = 230432.5073 EELEC = -2879511.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 83481.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644364.5014 EKtot = 487602.7365 EPtot = -2131967.2379 BOND = 20451.3241 ANGLE = 54179.9922 DIHED = 76231.8919 1-4 NB = 25254.8409 1-4 EEL = 341106.3532 VDWAALS = 230489.3613 EELEC = -2879681.0015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 83482.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644367.7840 EKtot = 487405.7737 EPtot = -2131773.5577 BOND = 20389.4295 ANGLE = 54172.3792 DIHED = 76180.0628 1-4 NB = 25253.0297 1-4 EEL = 341152.4844 VDWAALS = 230518.5014 EELEC = -2879439.4448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 83483.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644367.7138 EKtot = 487193.1772 EPtot = -2131560.8909 BOND = 20290.5836 ANGLE = 53914.9381 DIHED = 76187.6375 1-4 NB = 25257.2288 1-4 EEL = 341070.0082 VDWAALS = 230670.4922 EELEC = -2878951.7793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 83484.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644365.5768 EKtot = 487255.8940 EPtot = -2131621.4708 BOND = 20298.4104 ANGLE = 54638.0064 DIHED = 76367.3073 1-4 NB = 25150.3071 1-4 EEL = 341159.3595 VDWAALS = 229651.4230 EELEC = -2878886.2846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 83485.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644366.9648 EKtot = 488227.9019 EPtot = -2132594.8667 BOND = 20358.5407 ANGLE = 54267.0557 DIHED = 76299.7674 1-4 NB = 25280.0741 1-4 EEL = 341214.8300 VDWAALS = 230275.1030 EELEC = -2880290.2376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 83486.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644370.8205 EKtot = 488011.0968 EPtot = -2132381.9173 BOND = 20368.4311 ANGLE = 54321.0599 DIHED = 76323.5202 1-4 NB = 25128.9616 1-4 EEL = 341090.1211 VDWAALS = 231063.0594 EELEC = -2880677.0707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 83487.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644371.1371 EKtot = 487437.4521 EPtot = -2131808.5892 BOND = 20613.6738 ANGLE = 54143.3803 DIHED = 76221.8677 1-4 NB = 25270.9006 1-4 EEL = 340990.1663 VDWAALS = 230251.0868 EELEC = -2879299.6646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 83488.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644372.1264 EKtot = 488205.1227 EPtot = -2132577.2491 BOND = 20291.9561 ANGLE = 54379.4869 DIHED = 76283.2887 1-4 NB = 25254.0074 1-4 EEL = 341272.5807 VDWAALS = 230732.5256 EELEC = -2880791.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 83489.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644371.1355 EKtot = 487725.9234 EPtot = -2132097.0589 BOND = 20548.1210 ANGLE = 54226.6558 DIHED = 76225.3975 1-4 NB = 25388.7944 1-4 EEL = 341244.9575 VDWAALS = 231504.9045 EELEC = -2881235.8896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 83490.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644373.2381 EKtot = 488263.1450 EPtot = -2132636.3831 BOND = 20674.7536 ANGLE = 54015.1906 DIHED = 76163.9173 1-4 NB = 25174.4694 1-4 EEL = 341212.8284 VDWAALS = 231861.8491 EELEC = -2881739.3915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 83491.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644362.3828 EKtot = 487473.9693 EPtot = -2131836.3521 BOND = 20518.7285 ANGLE = 54648.0064 DIHED = 76245.1489 1-4 NB = 25331.1647 1-4 EEL = 341244.5207 VDWAALS = 232082.6074 EELEC = -2881906.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 83492.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644370.5094 EKtot = 487793.4965 EPtot = -2132164.0059 BOND = 20578.6148 ANGLE = 54263.7240 DIHED = 76307.8807 1-4 NB = 25190.8975 1-4 EEL = 341165.4896 VDWAALS = 230798.4549 EELEC = -2880469.0674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 83493.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644363.2854 EKtot = 487343.5213 EPtot = -2131706.8068 BOND = 20336.8910 ANGLE = 54365.8950 DIHED = 76321.6998 1-4 NB = 25246.5153 1-4 EEL = 341298.0067 VDWAALS = 230349.2763 EELEC = -2879625.0908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 83494.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644369.3173 EKtot = 487947.0644 EPtot = -2132316.3817 BOND = 20409.0905 ANGLE = 54391.5891 DIHED = 76350.6765 1-4 NB = 25309.7713 1-4 EEL = 341383.6786 VDWAALS = 231010.7723 EELEC = -2881171.9599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 83495.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644368.5789 EKtot = 488451.3160 EPtot = -2132819.8949 BOND = 20460.9237 ANGLE = 54137.7681 DIHED = 76351.8056 1-4 NB = 25285.5649 1-4 EEL = 341374.4412 VDWAALS = 230384.3215 EELEC = -2880814.7198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 83496.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644371.7615 EKtot = 488300.8612 EPtot = -2132672.6227 BOND = 20438.8705 ANGLE = 54511.2378 DIHED = 76259.9661 1-4 NB = 25209.9124 1-4 EEL = 341113.0996 VDWAALS = 230244.7259 EELEC = -2880450.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 83497.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644369.7332 EKtot = 487788.9545 EPtot = -2132158.6877 BOND = 20358.6320 ANGLE = 54291.5913 DIHED = 76288.4815 1-4 NB = 25200.5340 1-4 EEL = 341629.4998 VDWAALS = 231584.7722 EELEC = -2881512.1985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 83498.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644379.0010 EKtot = 487715.8307 EPtot = -2132094.8317 BOND = 20322.7171 ANGLE = 54218.1834 DIHED = 76361.6703 1-4 NB = 25228.6235 1-4 EEL = 341358.3339 VDWAALS = 229839.4956 EELEC = -2879423.8555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 83499.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644368.8627 EKtot = 487606.2389 EPtot = -2131975.1016 BOND = 20425.1843 ANGLE = 54509.0798 DIHED = 76265.5182 1-4 NB = 25219.4901 1-4 EEL = 341102.9120 VDWAALS = 231559.3969 EELEC = -2881056.6828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 83500.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644368.7189 EKtot = 487772.9037 EPtot = -2132141.6226 BOND = 20530.7947 ANGLE = 54252.7889 DIHED = 76254.9056 1-4 NB = 25248.6115 1-4 EEL = 341346.9777 VDWAALS = 230392.7341 EELEC = -2880168.4352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 83501.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644367.3579 EKtot = 487760.9220 EPtot = -2132128.2799 BOND = 20515.6241 ANGLE = 54566.9678 DIHED = 76301.0674 1-4 NB = 25305.2293 1-4 EEL = 341154.4983 VDWAALS = 230104.6591 EELEC = -2880076.3259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 83502.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644368.1096 EKtot = 486809.5641 EPtot = -2131177.6737 BOND = 20549.2788 ANGLE = 54313.9220 DIHED = 76379.5743 1-4 NB = 25237.1269 1-4 EEL = 341299.5174 VDWAALS = 230796.9853 EELEC = -2879754.0785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 83503.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644374.6859 EKtot = 488811.2407 EPtot = -2133185.9267 BOND = 20436.5154 ANGLE = 54148.6869 DIHED = 76065.1496 1-4 NB = 25222.4923 1-4 EEL = 341190.4718 VDWAALS = 231294.9849 EELEC = -2881544.2275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 83504.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644368.4291 EKtot = 487724.4513 EPtot = -2132092.8805 BOND = 20586.7076 ANGLE = 54471.8000 DIHED = 76204.8501 1-4 NB = 25221.0322 1-4 EEL = 340990.6754 VDWAALS = 230280.3327 EELEC = -2879848.2785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 83505.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644370.1586 EKtot = 487938.5119 EPtot = -2132308.6704 BOND = 20438.9812 ANGLE = 54442.7306 DIHED = 76418.5443 1-4 NB = 25316.8251 1-4 EEL = 341028.9468 VDWAALS = 231437.0704 EELEC = -2881391.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 83506.000 TEMP(K) = 319.51 PRESS = 0.0 Etot = -1644372.5210 EKtot = 488763.2770 EPtot = -2133135.7980 BOND = 20456.9218 ANGLE = 54395.8934 DIHED = 76355.3827 1-4 NB = 25264.6374 1-4 EEL = 341477.6915 VDWAALS = 232328.0707 EELEC = -2883414.3955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 83507.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644375.4698 EKtot = 487903.6567 EPtot = -2132279.1265 BOND = 20426.7310 ANGLE = 54200.9605 DIHED = 76271.6166 1-4 NB = 25233.4739 1-4 EEL = 341407.4282 VDWAALS = 229624.0574 EELEC = -2879443.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 83508.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644371.6741 EKtot = 487458.8296 EPtot = -2131830.5038 BOND = 20543.4157 ANGLE = 54316.3895 DIHED = 76238.2595 1-4 NB = 25325.6532 1-4 EEL = 341406.2777 VDWAALS = 229448.7157 EELEC = -2879109.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 83509.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644366.7841 EKtot = 487338.3896 EPtot = -2131705.1738 BOND = 20489.9049 ANGLE = 54321.5359 DIHED = 76253.5359 1-4 NB = 25327.0895 1-4 EEL = 341433.7119 VDWAALS = 230285.2198 EELEC = -2879816.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 83510.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644368.7711 EKtot = 487491.2731 EPtot = -2131860.0443 BOND = 20412.4133 ANGLE = 54412.2278 DIHED = 76400.4605 1-4 NB = 25315.6990 1-4 EEL = 341394.3091 VDWAALS = 230737.9933 EELEC = -2880533.1474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 83511.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644373.3152 EKtot = 488023.6735 EPtot = -2132396.9888 BOND = 20497.3773 ANGLE = 54192.5073 DIHED = 76254.6999 1-4 NB = 25291.3402 1-4 EEL = 341409.2397 VDWAALS = 230266.3911 EELEC = -2880308.5444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 83512.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644369.7964 EKtot = 487416.2040 EPtot = -2131786.0004 BOND = 20402.1454 ANGLE = 54434.3982 DIHED = 76220.1377 1-4 NB = 25245.2754 1-4 EEL = 341225.7082 VDWAALS = 231692.0060 EELEC = -2881005.6713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 83513.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644372.6567 EKtot = 487995.8205 EPtot = -2132368.4771 BOND = 20383.6896 ANGLE = 54030.3007 DIHED = 76115.2582 1-4 NB = 25328.3917 1-4 EEL = 341444.6499 VDWAALS = 230412.0615 EELEC = -2880082.8288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 83514.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644366.0351 EKtot = 487867.6635 EPtot = -2132233.6986 BOND = 20494.3141 ANGLE = 54471.6007 DIHED = 76246.6281 1-4 NB = 25290.2328 1-4 EEL = 341285.5799 VDWAALS = 230544.1871 EELEC = -2880566.2414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 83515.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644372.5601 EKtot = 487634.4133 EPtot = -2132006.9735 BOND = 20435.2470 ANGLE = 53891.3867 DIHED = 76125.7879 1-4 NB = 25319.4367 1-4 EEL = 341530.4760 VDWAALS = 230675.9626 EELEC = -2879985.2703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 83516.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644363.1809 EKtot = 487193.1501 EPtot = -2131556.3310 BOND = 20510.8257 ANGLE = 54386.1302 DIHED = 76266.1139 1-4 NB = 25211.5437 1-4 EEL = 341096.3752 VDWAALS = 230586.7004 EELEC = -2879614.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 83517.000 TEMP(K) = 318.12 PRESS = 0.0 Etot = -1644370.7058 EKtot = 486641.6753 EPtot = -2131012.3811 BOND = 20401.0602 ANGLE = 54350.2195 DIHED = 76221.1408 1-4 NB = 25350.8602 1-4 EEL = 341269.4092 VDWAALS = 229002.3626 EELEC = -2877607.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 83518.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644369.1365 EKtot = 487693.0284 EPtot = -2132062.1650 BOND = 20523.8550 ANGLE = 54054.5334 DIHED = 76258.3503 1-4 NB = 25165.2999 1-4 EEL = 341499.7258 VDWAALS = 231561.4289 EELEC = -2881125.3583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 83519.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644372.9697 EKtot = 487891.1512 EPtot = -2132264.1209 BOND = 20661.3699 ANGLE = 54267.1708 DIHED = 76262.5543 1-4 NB = 25271.1318 1-4 EEL = 341310.2352 VDWAALS = 229742.4109 EELEC = -2879778.9936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 83520.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644370.2382 EKtot = 487702.8572 EPtot = -2132073.0954 BOND = 20489.0549 ANGLE = 54448.5486 DIHED = 76007.2827 1-4 NB = 25276.9739 1-4 EEL = 341131.7423 VDWAALS = 230645.5629 EELEC = -2880072.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 83521.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644374.9468 EKtot = 488458.8676 EPtot = -2132833.8144 BOND = 20111.0414 ANGLE = 54288.4708 DIHED = 76342.2745 1-4 NB = 25325.6251 1-4 EEL = 341252.7022 VDWAALS = 230528.4622 EELEC = -2880682.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 83522.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644368.7662 EKtot = 487643.9017 EPtot = -2132012.6679 BOND = 20565.7733 ANGLE = 54464.7442 DIHED = 76188.5399 1-4 NB = 25208.6603 1-4 EEL = 341270.2202 VDWAALS = 230061.1768 EELEC = -2879771.7826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 83523.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644377.0341 EKtot = 488009.7383 EPtot = -2132386.7725 BOND = 20619.0733 ANGLE = 53726.9632 DIHED = 76234.1463 1-4 NB = 25267.2751 1-4 EEL = 341584.6465 VDWAALS = 230895.1658 EELEC = -2880714.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 83524.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644366.4230 EKtot = 487903.7267 EPtot = -2132270.1498 BOND = 20691.2760 ANGLE = 54411.0273 DIHED = 76426.6645 1-4 NB = 25259.5530 1-4 EEL = 341333.7299 VDWAALS = 231552.7866 EELEC = -2881945.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 83525.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644373.4066 EKtot = 488163.8878 EPtot = -2132537.2944 BOND = 20239.6440 ANGLE = 53984.4301 DIHED = 76166.4852 1-4 NB = 25299.2877 1-4 EEL = 341469.5900 VDWAALS = 229394.6452 EELEC = -2879091.3767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 83526.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644374.7610 EKtot = 487690.6501 EPtot = -2132065.4111 BOND = 20399.4492 ANGLE = 54034.5822 DIHED = 76305.4749 1-4 NB = 25185.2264 1-4 EEL = 341265.3367 VDWAALS = 229419.1664 EELEC = -2878674.6469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 83527.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644370.3286 EKtot = 487852.4657 EPtot = -2132222.7943 BOND = 20313.6184 ANGLE = 54373.0890 DIHED = 76133.7888 1-4 NB = 25297.0985 1-4 EEL = 341135.9139 VDWAALS = 231185.4532 EELEC = -2880661.7561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 83528.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644371.2791 EKtot = 488157.7047 EPtot = -2132528.9839 BOND = 20572.6687 ANGLE = 54450.3877 DIHED = 76148.4296 1-4 NB = 25173.4467 1-4 EEL = 341061.2566 VDWAALS = 229977.9909 EELEC = -2879913.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 83529.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644370.1894 EKtot = 487910.2394 EPtot = -2132280.4289 BOND = 20402.6040 ANGLE = 54215.8977 DIHED = 76160.4328 1-4 NB = 25339.5829 1-4 EEL = 341309.8594 VDWAALS = 230429.2180 EELEC = -2880138.0237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 83530.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644379.0797 EKtot = 488034.3614 EPtot = -2132413.4411 BOND = 20253.1342 ANGLE = 54162.9680 DIHED = 76031.5104 1-4 NB = 25360.6398 1-4 EEL = 341303.4789 VDWAALS = 230016.3541 EELEC = -2879541.5264 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 83531.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644372.0504 EKtot = 487580.6089 EPtot = -2131952.6593 BOND = 20480.7503 ANGLE = 54161.1368 DIHED = 76179.8340 1-4 NB = 25312.3702 1-4 EEL = 341421.3642 VDWAALS = 229336.1384 EELEC = -2878844.2532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 83532.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644366.8997 EKtot = 487917.5589 EPtot = -2132284.4586 BOND = 20277.3270 ANGLE = 54103.6511 DIHED = 76300.1179 1-4 NB = 25295.1771 1-4 EEL = 341384.4820 VDWAALS = 230182.4973 EELEC = -2879827.7111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 83533.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644377.0958 EKtot = 488530.2483 EPtot = -2132907.3441 BOND = 20309.5594 ANGLE = 54012.6277 DIHED = 76137.4435 1-4 NB = 25293.8870 1-4 EEL = 341509.9541 VDWAALS = 230402.2778 EELEC = -2880573.0936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 83534.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644371.9304 EKtot = 488218.3094 EPtot = -2132590.2398 BOND = 20497.2368 ANGLE = 54043.5295 DIHED = 76313.8890 1-4 NB = 25211.6667 1-4 EEL = 341409.6317 VDWAALS = 230443.6743 EELEC = -2880509.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 83535.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644369.9068 EKtot = 487908.0338 EPtot = -2132277.9407 BOND = 20425.7857 ANGLE = 54390.8916 DIHED = 76289.8415 1-4 NB = 25311.9007 1-4 EEL = 341305.5401 VDWAALS = 230797.2840 EELEC = -2880799.1843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 83536.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644373.2935 EKtot = 487596.4421 EPtot = -2131969.7356 BOND = 20402.1812 ANGLE = 54598.0526 DIHED = 76156.4684 1-4 NB = 25317.8563 1-4 EEL = 341215.2111 VDWAALS = 230203.4672 EELEC = -2879862.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 83537.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644366.4160 EKtot = 487721.5544 EPtot = -2132087.9704 BOND = 20600.0641 ANGLE = 54465.0395 DIHED = 76383.0079 1-4 NB = 25233.3636 1-4 EEL = 341376.4576 VDWAALS = 229818.8688 EELEC = -2879964.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 83538.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644375.3884 EKtot = 488478.9069 EPtot = -2132854.2953 BOND = 20527.8815 ANGLE = 54327.4585 DIHED = 76225.1885 1-4 NB = 25340.5998 1-4 EEL = 340914.0937 VDWAALS = 231604.0888 EELEC = -2881793.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 83539.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644371.6574 EKtot = 487632.6113 EPtot = -2132004.2687 BOND = 20728.2088 ANGLE = 54522.8961 DIHED = 76220.8749 1-4 NB = 25194.7287 1-4 EEL = 341032.0854 VDWAALS = 229647.7879 EELEC = -2879350.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 83540.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644381.1576 EKtot = 488488.9287 EPtot = -2132870.0864 BOND = 20519.1223 ANGLE = 54121.9731 DIHED = 76349.2410 1-4 NB = 25406.2921 1-4 EEL = 341558.5198 VDWAALS = 230072.1117 EELEC = -2880897.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 83541.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644370.8264 EKtot = 487522.0097 EPtot = -2131892.8361 BOND = 20303.3227 ANGLE = 54386.4223 DIHED = 76119.2040 1-4 NB = 25305.9786 1-4 EEL = 341390.6041 VDWAALS = 229925.1668 EELEC = -2879323.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 83542.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644371.1171 EKtot = 487831.6606 EPtot = -2132202.7777 BOND = 20732.1760 ANGLE = 54222.7958 DIHED = 76295.9629 1-4 NB = 25236.7506 1-4 EEL = 341400.6678 VDWAALS = 230350.1153 EELEC = -2880441.2462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 83543.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644371.9408 EKtot = 488012.0101 EPtot = -2132383.9509 BOND = 20554.5883 ANGLE = 54337.6550 DIHED = 76257.0410 1-4 NB = 25291.4321 1-4 EEL = 341258.0227 VDWAALS = 231163.1594 EELEC = -2881245.8494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 83544.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644370.5100 EKtot = 487971.4533 EPtot = -2132341.9633 BOND = 20328.0586 ANGLE = 54535.9650 DIHED = 76166.5993 1-4 NB = 25222.5754 1-4 EEL = 341348.5849 VDWAALS = 230093.6651 EELEC = -2880037.4116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 83545.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644371.0453 EKtot = 487159.8979 EPtot = -2131530.9432 BOND = 20430.8868 ANGLE = 54238.1852 DIHED = 76358.0455 1-4 NB = 25276.2433 1-4 EEL = 341503.0369 VDWAALS = 230419.7924 EELEC = -2879757.1332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 83546.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644371.4565 EKtot = 487766.3392 EPtot = -2132137.7957 BOND = 20370.0382 ANGLE = 54465.4030 DIHED = 76163.0805 1-4 NB = 25263.5634 1-4 EEL = 341548.7002 VDWAALS = 230707.8832 EELEC = -2880656.4641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 83547.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644371.1883 EKtot = 488015.9711 EPtot = -2132387.1594 BOND = 20371.9062 ANGLE = 54095.5903 DIHED = 76385.1016 1-4 NB = 25238.2377 1-4 EEL = 341401.4180 VDWAALS = 230465.1202 EELEC = -2880344.5335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 83548.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644362.1020 EKtot = 487218.4018 EPtot = -2131580.5038 BOND = 20517.1861 ANGLE = 54429.5081 DIHED = 76346.6691 1-4 NB = 25195.1918 1-4 EEL = 341143.2769 VDWAALS = 229964.6156 EELEC = -2879176.9513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 83549.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644368.7901 EKtot = 487757.9620 EPtot = -2132126.7521 BOND = 20200.4282 ANGLE = 54408.9614 DIHED = 76450.7705 1-4 NB = 25329.1816 1-4 EEL = 341733.2219 VDWAALS = 231466.1496 EELEC = -2881715.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 83550.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644364.4350 EKtot = 487422.6033 EPtot = -2131787.0383 BOND = 20454.4119 ANGLE = 54301.7757 DIHED = 76289.9675 1-4 NB = 25226.1105 1-4 EEL = 341118.0509 VDWAALS = 230439.5120 EELEC = -2879616.8668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 83551.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644370.0753 EKtot = 487439.9765 EPtot = -2131810.0518 BOND = 20541.5409 ANGLE = 53971.2663 DIHED = 76419.0471 1-4 NB = 25290.2426 1-4 EEL = 341470.6089 VDWAALS = 231035.7095 EELEC = -2880538.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 83552.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644369.0248 EKtot = 487622.4120 EPtot = -2131991.4368 BOND = 20616.3377 ANGLE = 54251.2715 DIHED = 76194.8233 1-4 NB = 25313.6897 1-4 EEL = 341527.4904 VDWAALS = 229728.8182 EELEC = -2879623.8677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 83553.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644368.2859 EKtot = 487528.3785 EPtot = -2131896.6644 BOND = 20437.8933 ANGLE = 54351.2256 DIHED = 76281.6505 1-4 NB = 25258.3581 1-4 EEL = 341500.6483 VDWAALS = 231453.0412 EELEC = -2881179.4815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 83554.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644374.5628 EKtot = 488135.1543 EPtot = -2132509.7171 BOND = 20433.0912 ANGLE = 54323.5711 DIHED = 76357.3019 1-4 NB = 25250.3289 1-4 EEL = 341316.9236 VDWAALS = 230330.6652 EELEC = -2880521.5991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 83555.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644372.8700 EKtot = 488027.2011 EPtot = -2132400.0711 BOND = 20490.8072 ANGLE = 53906.7758 DIHED = 76201.5221 1-4 NB = 25376.2774 1-4 EEL = 341453.0841 VDWAALS = 230042.8689 EELEC = -2879871.4066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 83556.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644365.6054 EKtot = 487720.8833 EPtot = -2132086.4888 BOND = 20535.4157 ANGLE = 54464.6426 DIHED = 76091.6297 1-4 NB = 25306.1830 1-4 EEL = 341365.5538 VDWAALS = 229914.6663 EELEC = -2879764.5800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 83557.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644367.8406 EKtot = 487819.0885 EPtot = -2132186.9292 BOND = 20361.1854 ANGLE = 54287.5204 DIHED = 76300.1885 1-4 NB = 25310.3905 1-4 EEL = 341413.5751 VDWAALS = 230644.5979 EELEC = -2880504.3870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 83558.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644365.8208 EKtot = 487538.3548 EPtot = -2131904.1756 BOND = 20613.5933 ANGLE = 54611.4693 DIHED = 76193.1552 1-4 NB = 25298.2563 1-4 EEL = 340946.0007 VDWAALS = 229240.1733 EELEC = -2878806.8236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 83559.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644370.2170 EKtot = 488167.8595 EPtot = -2132538.0764 BOND = 20412.5520 ANGLE = 54439.8036 DIHED = 76213.8117 1-4 NB = 25321.3567 1-4 EEL = 341463.2514 VDWAALS = 231555.3483 EELEC = -2881944.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 83560.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644367.3049 EKtot = 487947.0950 EPtot = -2132314.3999 BOND = 20499.5951 ANGLE = 54080.7989 DIHED = 76198.5747 1-4 NB = 25294.9809 1-4 EEL = 341239.8371 VDWAALS = 231966.6730 EELEC = -2881594.8596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 83561.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644363.6296 EKtot = 487702.3811 EPtot = -2132066.0106 BOND = 20546.3638 ANGLE = 54334.7658 DIHED = 75914.7702 1-4 NB = 25496.4418 1-4 EEL = 341519.0253 VDWAALS = 231869.2879 EELEC = -2881746.6655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 83562.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644366.8440 EKtot = 487287.6092 EPtot = -2131654.4532 BOND = 20448.5598 ANGLE = 54273.8325 DIHED = 76192.5772 1-4 NB = 25310.7758 1-4 EEL = 341371.6527 VDWAALS = 229022.8063 EELEC = -2878274.6576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 83563.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644372.4506 EKtot = 488396.8493 EPtot = -2132769.2999 BOND = 20272.0632 ANGLE = 54321.7946 DIHED = 76275.0540 1-4 NB = 25404.4871 1-4 EEL = 341431.2392 VDWAALS = 230974.3043 EELEC = -2881448.2422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 83564.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644364.9681 EKtot = 487829.6371 EPtot = -2132194.6053 BOND = 20625.7204 ANGLE = 54268.0065 DIHED = 76298.3994 1-4 NB = 25334.5778 1-4 EEL = 341386.6491 VDWAALS = 230013.9513 EELEC = -2880121.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 83565.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644371.3491 EKtot = 487903.7731 EPtot = -2132275.1222 BOND = 20505.4019 ANGLE = 54223.4296 DIHED = 76369.4373 1-4 NB = 25184.0285 1-4 EEL = 341177.0753 VDWAALS = 230967.3176 EELEC = -2880701.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 83566.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644370.7188 EKtot = 488109.0489 EPtot = -2132479.7677 BOND = 20454.6903 ANGLE = 54470.1888 DIHED = 76242.2742 1-4 NB = 25319.4543 1-4 EEL = 341435.3986 VDWAALS = 231807.6015 EELEC = -2882209.3754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 83567.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644366.3160 EKtot = 488065.6508 EPtot = -2132431.9669 BOND = 20653.0945 ANGLE = 54288.2107 DIHED = 76066.8725 1-4 NB = 25271.9016 1-4 EEL = 341167.5788 VDWAALS = 230968.0742 EELEC = -2880847.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 83568.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644369.2753 EKtot = 487848.5975 EPtot = -2132217.8727 BOND = 20492.5365 ANGLE = 54217.0147 DIHED = 76320.0662 1-4 NB = 25159.2834 1-4 EEL = 340978.9330 VDWAALS = 231736.9235 EELEC = -2881122.6301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 83569.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644370.8857 EKtot = 488173.6729 EPtot = -2132544.5586 BOND = 20445.4737 ANGLE = 54188.8761 DIHED = 75994.8491 1-4 NB = 25285.0130 1-4 EEL = 341148.1846 VDWAALS = 229802.9254 EELEC = -2879409.8803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 83570.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644371.4185 EKtot = 487462.1265 EPtot = -2131833.5450 BOND = 20332.5078 ANGLE = 54285.0210 DIHED = 76222.3213 1-4 NB = 25349.1203 1-4 EEL = 341573.0449 VDWAALS = 230498.6340 EELEC = -2880094.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 83571.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644364.8250 EKtot = 487412.7279 EPtot = -2131777.5529 BOND = 20549.3796 ANGLE = 54469.9037 DIHED = 76180.8424 1-4 NB = 25167.0851 1-4 EEL = 341130.4196 VDWAALS = 231621.7635 EELEC = -2880896.9467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 83572.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644361.9050 EKtot = 488057.0076 EPtot = -2132418.9126 BOND = 20467.6604 ANGLE = 54112.1953 DIHED = 76223.7996 1-4 NB = 25146.5529 1-4 EEL = 341119.6774 VDWAALS = 231482.8089 EELEC = -2880971.6072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 83573.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644365.9817 EKtot = 488040.5121 EPtot = -2132406.4938 BOND = 20480.6488 ANGLE = 54135.7082 DIHED = 76300.5073 1-4 NB = 25171.7886 1-4 EEL = 341208.0492 VDWAALS = 230808.0217 EELEC = -2880511.2177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 83574.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644368.5727 EKtot = 487013.9200 EPtot = -2131382.4927 BOND = 20305.9567 ANGLE = 54768.5887 DIHED = 76379.7636 1-4 NB = 25331.7109 1-4 EEL = 341249.6672 VDWAALS = 230813.2603 EELEC = -2880231.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 83575.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644370.1432 EKtot = 487761.7190 EPtot = -2132131.8622 BOND = 20410.6873 ANGLE = 54325.1306 DIHED = 76246.3894 1-4 NB = 25256.7106 1-4 EEL = 341132.5781 VDWAALS = 230750.4063 EELEC = -2880253.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 83576.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644371.6733 EKtot = 488134.0635 EPtot = -2132505.7368 BOND = 20336.4918 ANGLE = 54066.3932 DIHED = 76086.2886 1-4 NB = 25282.0952 1-4 EEL = 341263.7362 VDWAALS = 230445.7262 EELEC = -2879986.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 83577.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644372.6197 EKtot = 488103.4947 EPtot = -2132476.1144 BOND = 20331.8817 ANGLE = 54365.6178 DIHED = 76266.5510 1-4 NB = 25177.0236 1-4 EEL = 341449.6838 VDWAALS = 230331.0539 EELEC = -2880397.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 83578.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644375.3732 EKtot = 487963.6452 EPtot = -2132339.0184 BOND = 20408.7595 ANGLE = 54323.1970 DIHED = 76513.2679 1-4 NB = 25274.2542 1-4 EEL = 341264.9951 VDWAALS = 229397.8069 EELEC = -2879521.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 83579.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644369.1247 EKtot = 487502.4581 EPtot = -2131871.5828 BOND = 20267.8565 ANGLE = 54588.2393 DIHED = 76267.0707 1-4 NB = 25428.0759 1-4 EEL = 341223.1859 VDWAALS = 230872.5531 EELEC = -2880518.5642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 83580.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644371.5869 EKtot = 488037.1529 EPtot = -2132408.7398 BOND = 20376.0967 ANGLE = 54092.0018 DIHED = 76279.9731 1-4 NB = 25310.9808 1-4 EEL = 341277.0862 VDWAALS = 229393.6245 EELEC = -2879138.5029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 83581.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644368.4012 EKtot = 487562.7171 EPtot = -2131931.1183 BOND = 20371.4140 ANGLE = 54139.9236 DIHED = 76254.9667 1-4 NB = 25289.1058 1-4 EEL = 341153.0816 VDWAALS = 229427.3200 EELEC = -2878566.9301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 83582.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644364.3416 EKtot = 487290.1950 EPtot = -2131654.5365 BOND = 20459.1808 ANGLE = 54213.1822 DIHED = 76195.0186 1-4 NB = 25277.0802 1-4 EEL = 341139.3362 VDWAALS = 230822.6587 EELEC = -2879760.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 83583.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644370.8736 EKtot = 488385.7319 EPtot = -2132756.6056 BOND = 20424.6965 ANGLE = 54408.1343 DIHED = 76266.3196 1-4 NB = 25271.7993 1-4 EEL = 341274.5545 VDWAALS = 231061.8923 EELEC = -2881464.0021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 83584.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644363.6784 EKtot = 487832.0951 EPtot = -2132195.7735 BOND = 20467.9928 ANGLE = 54292.1848 DIHED = 76102.7611 1-4 NB = 25307.9706 1-4 EEL = 341382.3960 VDWAALS = 230874.6181 EELEC = -2880623.6970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 83585.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644363.8893 EKtot = 487792.4821 EPtot = -2132156.3714 BOND = 20353.4008 ANGLE = 54353.9316 DIHED = 76138.1489 1-4 NB = 25242.8529 1-4 EEL = 341266.3303 VDWAALS = 230568.3790 EELEC = -2880079.4149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 83586.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644367.7256 EKtot = 488033.7965 EPtot = -2132401.5221 BOND = 20512.5449 ANGLE = 54141.2284 DIHED = 76239.2813 1-4 NB = 25220.2256 1-4 EEL = 341239.3972 VDWAALS = 229804.9120 EELEC = -2879559.1114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 83587.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644368.4928 EKtot = 487492.9643 EPtot = -2131861.4571 BOND = 20605.8109 ANGLE = 54080.5584 DIHED = 76318.1754 1-4 NB = 25227.7942 1-4 EEL = 341232.1075 VDWAALS = 230282.8887 EELEC = -2879608.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 83588.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644368.9206 EKtot = 488019.7749 EPtot = -2132388.6955 BOND = 20532.6424 ANGLE = 54279.0702 DIHED = 76281.4049 1-4 NB = 25184.2143 1-4 EEL = 341149.4058 VDWAALS = 230200.6879 EELEC = -2880016.1211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 83589.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644367.7533 EKtot = 488124.6175 EPtot = -2132492.3708 BOND = 20421.1336 ANGLE = 54364.8382 DIHED = 76234.2672 1-4 NB = 25249.3646 1-4 EEL = 341115.0487 VDWAALS = 229966.5203 EELEC = -2879843.5433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 83590.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644368.5714 EKtot = 488116.1640 EPtot = -2132484.7354 BOND = 20476.2917 ANGLE = 54137.9153 DIHED = 76317.0292 1-4 NB = 25223.9796 1-4 EEL = 341246.8526 VDWAALS = 230130.2314 EELEC = -2880017.0353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 83591.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644365.2489 EKtot = 488084.0644 EPtot = -2132449.3132 BOND = 20562.4718 ANGLE = 54201.7091 DIHED = 76128.2744 1-4 NB = 25198.1244 1-4 EEL = 341247.0984 VDWAALS = 231485.7169 EELEC = -2881272.7082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 83592.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644366.6256 EKtot = 487918.0683 EPtot = -2132284.6939 BOND = 20511.8279 ANGLE = 54150.0897 DIHED = 76042.8038 1-4 NB = 25316.3223 1-4 EEL = 341118.4665 VDWAALS = 231211.9429 EELEC = -2880636.1469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 83593.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644358.9513 EKtot = 487116.8783 EPtot = -2131475.8296 BOND = 20439.5310 ANGLE = 54393.4194 DIHED = 76339.3714 1-4 NB = 25206.6146 1-4 EEL = 341235.3482 VDWAALS = 229961.9357 EELEC = -2879052.0499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 83594.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644369.2086 EKtot = 487566.4365 EPtot = -2131935.6451 BOND = 20406.3686 ANGLE = 54151.7628 DIHED = 76323.3668 1-4 NB = 25210.3507 1-4 EEL = 341379.0983 VDWAALS = 229599.0927 EELEC = -2879005.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 83595.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644366.2818 EKtot = 488024.7847 EPtot = -2132391.0665 BOND = 20636.8039 ANGLE = 54046.7127 DIHED = 76225.4647 1-4 NB = 25286.3959 1-4 EEL = 341284.7928 VDWAALS = 232051.1652 EELEC = -2881922.4016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 83596.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644365.5092 EKtot = 487273.6657 EPtot = -2131639.1750 BOND = 20267.2819 ANGLE = 54259.5260 DIHED = 76231.4491 1-4 NB = 25308.7810 1-4 EEL = 341475.5911 VDWAALS = 230989.9652 EELEC = -2880171.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 83597.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644365.3915 EKtot = 487562.8157 EPtot = -2131928.2073 BOND = 20306.7754 ANGLE = 54604.5821 DIHED = 76224.8668 1-4 NB = 25228.7259 1-4 EEL = 341187.5534 VDWAALS = 230840.0665 EELEC = -2880320.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 83598.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644363.8596 EKtot = 487714.2908 EPtot = -2132078.1505 BOND = 20359.7362 ANGLE = 54213.6622 DIHED = 76323.6377 1-4 NB = 25335.7137 1-4 EEL = 341097.7404 VDWAALS = 232086.4752 EELEC = -2881495.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 83599.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644362.6875 EKtot = 488335.8114 EPtot = -2132698.4988 BOND = 20433.7578 ANGLE = 54109.8414 DIHED = 76181.9519 1-4 NB = 25283.4498 1-4 EEL = 341096.0868 VDWAALS = 231552.4833 EELEC = -2881356.0698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 83600.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644366.5423 EKtot = 487159.8894 EPtot = -2131526.4316 BOND = 20270.8734 ANGLE = 54413.6354 DIHED = 76353.4153 1-4 NB = 25303.1016 1-4 EEL = 341040.3160 VDWAALS = 229843.2040 EELEC = -2878750.9773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 83601.000 TEMP(K) = 318.21 PRESS = 0.0 Etot = -1644360.2775 EKtot = 486773.4402 EPtot = -2131133.7178 BOND = 20764.1709 ANGLE = 54162.8929 DIHED = 76253.5268 1-4 NB = 25246.3818 1-4 EEL = 341198.9808 VDWAALS = 230228.6719 EELEC = -2878988.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 83602.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644362.1833 EKtot = 487277.7221 EPtot = -2131639.9054 BOND = 20285.8678 ANGLE = 54642.9712 DIHED = 76323.1159 1-4 NB = 25254.5392 1-4 EEL = 341214.4897 VDWAALS = 229815.7318 EELEC = -2879176.6210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 83603.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644367.3551 EKtot = 488027.4086 EPtot = -2132394.7637 BOND = 20279.8661 ANGLE = 54364.2290 DIHED = 76238.5127 1-4 NB = 25262.1020 1-4 EEL = 341534.4007 VDWAALS = 231043.0852 EELEC = -2881116.9595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 83604.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644369.4939 EKtot = 488455.0284 EPtot = -2132824.5223 BOND = 20679.5165 ANGLE = 54046.7386 DIHED = 76269.1800 1-4 NB = 25268.8778 1-4 EEL = 341293.9590 VDWAALS = 230534.3869 EELEC = -2880917.1812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 83605.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644365.9151 EKtot = 487626.3717 EPtot = -2131992.2868 BOND = 20375.0755 ANGLE = 54202.9013 DIHED = 76290.0843 1-4 NB = 25383.8435 1-4 EEL = 341471.0398 VDWAALS = 230607.8974 EELEC = -2880323.1287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 83606.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644362.8022 EKtot = 486960.2029 EPtot = -2131323.0051 BOND = 20366.2946 ANGLE = 54447.9121 DIHED = 76258.7818 1-4 NB = 25310.8423 1-4 EEL = 341137.3765 VDWAALS = 231274.5002 EELEC = -2880118.7127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 83607.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644361.7586 EKtot = 486652.4992 EPtot = -2131014.2578 BOND = 20294.0131 ANGLE = 54681.5630 DIHED = 76164.3872 1-4 NB = 25335.1379 1-4 EEL = 341445.9682 VDWAALS = 231178.2786 EELEC = -2880113.6058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 83608.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644372.7301 EKtot = 488641.1109 EPtot = -2133013.8410 BOND = 20341.5529 ANGLE = 53998.1372 DIHED = 76276.1499 1-4 NB = 25216.1278 1-4 EEL = 341414.0344 VDWAALS = 230917.1725 EELEC = -2881177.0156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 83609.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644368.4062 EKtot = 488209.5908 EPtot = -2132577.9969 BOND = 20614.8301 ANGLE = 54211.6812 DIHED = 76118.7358 1-4 NB = 25225.4646 1-4 EEL = 341166.4908 VDWAALS = 230442.0432 EELEC = -2880357.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 83610.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644365.0005 EKtot = 487846.6503 EPtot = -2132211.6507 BOND = 20402.7108 ANGLE = 54345.6727 DIHED = 76305.4562 1-4 NB = 25197.6778 1-4 EEL = 341104.6020 VDWAALS = 227835.9631 EELEC = -2877403.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 83611.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644362.8252 EKtot = 487850.8533 EPtot = -2132213.6785 BOND = 20522.1276 ANGLE = 54218.3570 DIHED = 76335.8880 1-4 NB = 25287.3221 1-4 EEL = 341518.9463 VDWAALS = 232010.5494 EELEC = -2882106.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 83612.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644360.2501 EKtot = 487749.3124 EPtot = -2132109.5624 BOND = 20466.2903 ANGLE = 54220.7171 DIHED = 76150.4718 1-4 NB = 25230.2065 1-4 EEL = 341359.5339 VDWAALS = 230276.8114 EELEC = -2879813.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 83613.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644366.1658 EKtot = 487736.1148 EPtot = -2132102.2806 BOND = 20390.7469 ANGLE = 54141.0113 DIHED = 76215.1141 1-4 NB = 25226.1361 1-4 EEL = 341173.2214 VDWAALS = 230133.6482 EELEC = -2879382.1586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 83614.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644363.8565 EKtot = 487936.5362 EPtot = -2132300.3927 BOND = 20440.7660 ANGLE = 54288.1752 DIHED = 76303.2982 1-4 NB = 25087.0259 1-4 EEL = 341104.9910 VDWAALS = 230855.4116 EELEC = -2880380.0606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 83615.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644361.3890 EKtot = 487282.3124 EPtot = -2131643.7014 BOND = 20441.9229 ANGLE = 54233.3290 DIHED = 76325.3432 1-4 NB = 25195.4447 1-4 EEL = 341294.7790 VDWAALS = 231974.4134 EELEC = -2881108.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 83616.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644368.8974 EKtot = 487751.1549 EPtot = -2132120.0523 BOND = 20324.6204 ANGLE = 54143.9333 DIHED = 76327.1614 1-4 NB = 25170.8112 1-4 EEL = 341105.1040 VDWAALS = 231170.5529 EELEC = -2880362.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 83617.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644364.1617 EKtot = 488167.4031 EPtot = -2132531.5648 BOND = 20319.8979 ANGLE = 54182.5732 DIHED = 76251.0259 1-4 NB = 25241.7424 1-4 EEL = 341250.9802 VDWAALS = 231298.1460 EELEC = -2881075.9304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 83618.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644368.9016 EKtot = 488384.3751 EPtot = -2132753.2767 BOND = 20293.8296 ANGLE = 53840.3982 DIHED = 76230.9735 1-4 NB = 25257.5551 1-4 EEL = 341455.2471 VDWAALS = 229947.9061 EELEC = -2879779.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 83619.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644360.7016 EKtot = 486806.9646 EPtot = -2131167.6662 BOND = 20305.0098 ANGLE = 54054.2431 DIHED = 76277.0982 1-4 NB = 25276.9334 1-4 EEL = 341057.6081 VDWAALS = 230480.1305 EELEC = -2878618.6893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 83620.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644360.9404 EKtot = 488204.0744 EPtot = -2132565.0148 BOND = 20325.8721 ANGLE = 54457.4588 DIHED = 76281.0455 1-4 NB = 25261.4527 1-4 EEL = 340694.2692 VDWAALS = 230957.8425 EELEC = -2880542.9555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 83621.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644363.0813 EKtot = 487368.6601 EPtot = -2131731.7415 BOND = 20571.1847 ANGLE = 54243.0844 DIHED = 76248.7892 1-4 NB = 25327.3230 1-4 EEL = 341184.5983 VDWAALS = 230262.9016 EELEC = -2879569.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 83622.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644367.3143 EKtot = 488104.8803 EPtot = -2132472.1947 BOND = 20554.1324 ANGLE = 54104.7041 DIHED = 76233.1076 1-4 NB = 25235.7714 1-4 EEL = 341240.9638 VDWAALS = 231073.2891 EELEC = -2880914.1631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 83623.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644362.6758 EKtot = 488376.2680 EPtot = -2132738.9439 BOND = 20303.0136 ANGLE = 54219.8436 DIHED = 76365.0149 1-4 NB = 25291.8148 1-4 EEL = 341386.5972 VDWAALS = 232037.0327 EELEC = -2882342.2608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 83624.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644369.9908 EKtot = 487644.3848 EPtot = -2132014.3756 BOND = 20299.9131 ANGLE = 54305.2250 DIHED = 76316.5397 1-4 NB = 25299.3210 1-4 EEL = 341110.7962 VDWAALS = 229768.9443 EELEC = -2879115.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 83625.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644364.8022 EKtot = 488149.5548 EPtot = -2132514.3570 BOND = 20364.2132 ANGLE = 54256.6164 DIHED = 76339.0199 1-4 NB = 25346.3029 1-4 EEL = 341415.2171 VDWAALS = 230853.3428 EELEC = -2881089.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 83626.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644360.3797 EKtot = 486674.7981 EPtot = -2131035.1778 BOND = 20447.5825 ANGLE = 54335.5287 DIHED = 76305.4832 1-4 NB = 25258.5019 1-4 EEL = 341220.1969 VDWAALS = 230745.1444 EELEC = -2879347.6154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 83627.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644364.1532 EKtot = 487731.3050 EPtot = -2132095.4582 BOND = 20444.9742 ANGLE = 54204.8465 DIHED = 76339.9079 1-4 NB = 25268.9722 1-4 EEL = 341109.6797 VDWAALS = 230867.9504 EELEC = -2880331.7891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 83628.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644365.5155 EKtot = 487503.9991 EPtot = -2131869.5146 BOND = 20431.1859 ANGLE = 54037.1899 DIHED = 76297.6429 1-4 NB = 25254.5847 1-4 EEL = 341066.0684 VDWAALS = 229918.7413 EELEC = -2878874.9277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 83629.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644368.3565 EKtot = 487731.8343 EPtot = -2132100.1908 BOND = 20387.3400 ANGLE = 54243.4358 DIHED = 76333.4827 1-4 NB = 25341.9338 1-4 EEL = 341398.7826 VDWAALS = 230319.7073 EELEC = -2880124.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 83630.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644370.9301 EKtot = 488219.5727 EPtot = -2132590.5028 BOND = 20338.7932 ANGLE = 54048.3241 DIHED = 76304.5590 1-4 NB = 25142.9236 1-4 EEL = 341240.0738 VDWAALS = 229845.7032 EELEC = -2879510.8796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 83631.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644369.9768 EKtot = 486968.4037 EPtot = -2131338.3805 BOND = 20402.2571 ANGLE = 54271.1574 DIHED = 76249.4640 1-4 NB = 25318.5839 1-4 EEL = 341215.9710 VDWAALS = 230726.4117 EELEC = -2879522.2256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 83632.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644373.5138 EKtot = 488675.9230 EPtot = -2133049.4368 BOND = 20334.5523 ANGLE = 54337.1752 DIHED = 76409.7931 1-4 NB = 25211.9711 1-4 EEL = 340797.1019 VDWAALS = 230885.1945 EELEC = -2881025.2250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 83633.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644371.5176 EKtot = 487920.1394 EPtot = -2132291.6570 BOND = 20451.8194 ANGLE = 54075.0798 DIHED = 76175.2077 1-4 NB = 25228.8914 1-4 EEL = 341308.7767 VDWAALS = 230891.5802 EELEC = -2880423.0121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 83634.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644363.5146 EKtot = 487962.5977 EPtot = -2132326.1123 BOND = 20767.9311 ANGLE = 54148.0958 DIHED = 76107.5547 1-4 NB = 25180.1973 1-4 EEL = 341156.7869 VDWAALS = 229769.1521 EELEC = -2879455.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 83635.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644364.3354 EKtot = 487956.4719 EPtot = -2132320.8074 BOND = 20266.0514 ANGLE = 54173.5463 DIHED = 76168.2805 1-4 NB = 25249.1558 1-4 EEL = 340925.0910 VDWAALS = 230993.0971 EELEC = -2880096.0294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 83636.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644370.6675 EKtot = 487581.5805 EPtot = -2131952.2481 BOND = 20356.4777 ANGLE = 54489.2129 DIHED = 76220.5955 1-4 NB = 25212.5728 1-4 EEL = 341138.4462 VDWAALS = 230614.4496 EELEC = -2879984.0028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 83637.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644371.3844 EKtot = 487870.4752 EPtot = -2132241.8596 BOND = 20441.1611 ANGLE = 54006.1238 DIHED = 76324.6212 1-4 NB = 25239.7908 1-4 EEL = 341296.5525 VDWAALS = 230908.8877 EELEC = -2880458.9966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 83638.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644369.2772 EKtot = 488243.7222 EPtot = -2132612.9994 BOND = 20356.6878 ANGLE = 54086.3914 DIHED = 76275.8959 1-4 NB = 25353.6645 1-4 EEL = 341160.3999 VDWAALS = 230520.1011 EELEC = -2880366.1400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 83639.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644368.6706 EKtot = 488258.8900 EPtot = -2132627.5606 BOND = 20345.9946 ANGLE = 54396.2669 DIHED = 76251.1771 1-4 NB = 25157.1258 1-4 EEL = 341106.4392 VDWAALS = 230255.4713 EELEC = -2880140.0356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 83640.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644365.5601 EKtot = 488346.1051 EPtot = -2132711.6652 BOND = 20357.9130 ANGLE = 54393.4086 DIHED = 76276.1677 1-4 NB = 25305.4293 1-4 EEL = 341092.7530 VDWAALS = 230659.0263 EELEC = -2880796.3630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 83641.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644367.3083 EKtot = 487588.0454 EPtot = -2131955.3536 BOND = 20485.8532 ANGLE = 54395.9185 DIHED = 76207.6057 1-4 NB = 25319.0269 1-4 EEL = 341190.5778 VDWAALS = 232540.9420 EELEC = -2882095.2778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 83642.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644366.1424 EKtot = 488203.4245 EPtot = -2132569.5669 BOND = 20628.5468 ANGLE = 54705.1067 DIHED = 76103.8237 1-4 NB = 25150.7522 1-4 EEL = 340959.1022 VDWAALS = 231222.2794 EELEC = -2881339.1779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 83643.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644371.8102 EKtot = 488042.2386 EPtot = -2132414.0488 BOND = 20659.9828 ANGLE = 54005.8453 DIHED = 76190.7952 1-4 NB = 25329.1354 1-4 EEL = 341288.5892 VDWAALS = 232015.7267 EELEC = -2881904.1235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 83644.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644368.5343 EKtot = 487816.5682 EPtot = -2132185.1025 BOND = 20498.4950 ANGLE = 54737.6913 DIHED = 76292.6354 1-4 NB = 25263.5687 1-4 EEL = 341224.7071 VDWAALS = 230849.9205 EELEC = -2881052.1205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 83645.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644370.4009 EKtot = 488041.1612 EPtot = -2132411.5621 BOND = 20356.6737 ANGLE = 54335.2064 DIHED = 76325.8402 1-4 NB = 25158.5025 1-4 EEL = 341443.2251 VDWAALS = 231233.0564 EELEC = -2881264.0664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 83646.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644372.3721 EKtot = 487905.6284 EPtot = -2132278.0005 BOND = 20564.3661 ANGLE = 54520.8683 DIHED = 76141.6301 1-4 NB = 25277.4222 1-4 EEL = 341132.2886 VDWAALS = 231477.4201 EELEC = -2881391.9960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 83647.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644375.5202 EKtot = 488172.4750 EPtot = -2132547.9952 BOND = 20618.7310 ANGLE = 54259.9715 DIHED = 76100.7759 1-4 NB = 25346.9133 1-4 EEL = 341163.3375 VDWAALS = 230537.2445 EELEC = -2880574.9688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 83648.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644374.8208 EKtot = 487911.3012 EPtot = -2132286.1220 BOND = 20484.7038 ANGLE = 54315.9202 DIHED = 76396.1578 1-4 NB = 25334.4169 1-4 EEL = 340984.5948 VDWAALS = 231109.5470 EELEC = -2880911.4625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 83649.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644366.2579 EKtot = 487516.5438 EPtot = -2131882.8017 BOND = 20390.8073 ANGLE = 54388.8518 DIHED = 76220.3171 1-4 NB = 25234.1354 1-4 EEL = 341308.7537 VDWAALS = 229980.4313 EELEC = -2879406.0983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 83650.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644362.8740 EKtot = 487995.0464 EPtot = -2132357.9205 BOND = 20394.5736 ANGLE = 54637.8126 DIHED = 76081.3329 1-4 NB = 25303.1717 1-4 EEL = 341276.6549 VDWAALS = 230828.5512 EELEC = -2880880.0174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 83651.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644366.1707 EKtot = 487984.3871 EPtot = -2132350.5578 BOND = 20627.0526 ANGLE = 54728.8566 DIHED = 76192.6425 1-4 NB = 25221.1552 1-4 EEL = 341212.9241 VDWAALS = 231665.0372 EELEC = -2881998.2260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 83652.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644371.3038 EKtot = 487977.5241 EPtot = -2132348.8279 BOND = 20381.8729 ANGLE = 54402.3334 DIHED = 76456.7626 1-4 NB = 25192.9484 1-4 EEL = 340816.1636 VDWAALS = 231399.0754 EELEC = -2880997.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 83653.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644370.1960 EKtot = 488054.4253 EPtot = -2132424.6213 BOND = 20573.5583 ANGLE = 54042.2866 DIHED = 76131.1785 1-4 NB = 25252.7040 1-4 EEL = 341394.1905 VDWAALS = 231289.5206 EELEC = -2881108.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 83654.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644367.1668 EKtot = 488162.7968 EPtot = -2132529.9637 BOND = 20747.2381 ANGLE = 54334.4731 DIHED = 76018.8915 1-4 NB = 25149.0176 1-4 EEL = 341168.5343 VDWAALS = 231092.0437 EELEC = -2881040.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 83655.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644372.2489 EKtot = 488042.3459 EPtot = -2132414.5947 BOND = 20326.5430 ANGLE = 54279.4504 DIHED = 76021.0861 1-4 NB = 25298.8443 1-4 EEL = 341365.3141 VDWAALS = 230985.4072 EELEC = -2880691.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 83656.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644373.4333 EKtot = 488592.4969 EPtot = -2132965.9302 BOND = 20420.3447 ANGLE = 54614.9487 DIHED = 76191.7828 1-4 NB = 25317.0983 1-4 EEL = 340866.2451 VDWAALS = 229846.4669 EELEC = -2880222.8167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 83657.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644370.3122 EKtot = 487757.6673 EPtot = -2132127.9795 BOND = 20653.5688 ANGLE = 54482.1615 DIHED = 76042.1782 1-4 NB = 25164.3602 1-4 EEL = 341091.3424 VDWAALS = 230536.5360 EELEC = -2880098.1266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 83658.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644375.6155 EKtot = 488218.1085 EPtot = -2132593.7240 BOND = 20563.5147 ANGLE = 54375.5007 DIHED = 75987.7209 1-4 NB = 25262.6119 1-4 EEL = 341221.9504 VDWAALS = 229953.7920 EELEC = -2879958.8145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 83659.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644369.0860 EKtot = 487845.4733 EPtot = -2132214.5594 BOND = 20400.7118 ANGLE = 54614.7222 DIHED = 76195.3621 1-4 NB = 25436.0710 1-4 EEL = 341376.1850 VDWAALS = 230516.5027 EELEC = -2880754.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 83660.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644367.2855 EKtot = 488611.9121 EPtot = -2132979.1976 BOND = 20409.3788 ANGLE = 54510.2363 DIHED = 76293.4620 1-4 NB = 25166.2156 1-4 EEL = 341182.0725 VDWAALS = 230031.3935 EELEC = -2880571.9562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 83661.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644365.9860 EKtot = 488164.3771 EPtot = -2132530.3631 BOND = 20472.0988 ANGLE = 54541.3933 DIHED = 76128.9041 1-4 NB = 25320.3137 1-4 EEL = 341223.6297 VDWAALS = 231936.2815 EELEC = -2882152.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 83662.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644366.1597 EKtot = 487612.1433 EPtot = -2131978.3031 BOND = 20561.6905 ANGLE = 54791.5467 DIHED = 76194.2311 1-4 NB = 25263.4810 1-4 EEL = 341125.7316 VDWAALS = 230788.4401 EELEC = -2880703.4240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 83663.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644369.1641 EKtot = 487697.2172 EPtot = -2132066.3813 BOND = 20392.3037 ANGLE = 54369.6570 DIHED = 76138.7690 1-4 NB = 25313.2299 1-4 EEL = 341129.3720 VDWAALS = 231202.1223 EELEC = -2880611.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 83664.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644368.8518 EKtot = 488457.6668 EPtot = -2132826.5186 BOND = 20277.8954 ANGLE = 53983.2775 DIHED = 76169.6108 1-4 NB = 25421.3532 1-4 EEL = 341454.1426 VDWAALS = 229855.9741 EELEC = -2879988.7722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 83665.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644374.3348 EKtot = 488075.4173 EPtot = -2132449.7522 BOND = 20450.3804 ANGLE = 54257.1968 DIHED = 76179.8587 1-4 NB = 25337.5413 1-4 EEL = 341352.1922 VDWAALS = 229670.5593 EELEC = -2879697.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 83666.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644364.0050 EKtot = 486969.4279 EPtot = -2131333.4328 BOND = 20494.2556 ANGLE = 54716.9126 DIHED = 76312.1282 1-4 NB = 25308.8713 1-4 EEL = 341071.6015 VDWAALS = 230400.3603 EELEC = -2879637.5624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 83667.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644372.8517 EKtot = 488113.1503 EPtot = -2132486.0020 BOND = 20399.0875 ANGLE = 54106.6151 DIHED = 76225.5590 1-4 NB = 25348.8087 1-4 EEL = 341171.4204 VDWAALS = 229776.0380 EELEC = -2879513.5306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 83668.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644369.2765 EKtot = 487691.0411 EPtot = -2132060.3176 BOND = 20579.1385 ANGLE = 54127.0599 DIHED = 76185.1128 1-4 NB = 25276.8378 1-4 EEL = 341281.8306 VDWAALS = 231632.0105 EELEC = -2881142.3078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 83669.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644367.4704 EKtot = 488237.8546 EPtot = -2132605.3250 BOND = 20538.6781 ANGLE = 54381.9690 DIHED = 76316.7533 1-4 NB = 25278.4354 1-4 EEL = 341248.9373 VDWAALS = 231160.8985 EELEC = -2881530.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 83670.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644369.7494 EKtot = 488074.5913 EPtot = -2132444.3407 BOND = 20399.5707 ANGLE = 54488.4127 DIHED = 76191.3848 1-4 NB = 25310.0702 1-4 EEL = 341242.9576 VDWAALS = 230779.3639 EELEC = -2880856.1006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 83671.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644367.6582 EKtot = 487297.7611 EPtot = -2131665.4193 BOND = 20499.0195 ANGLE = 54523.0923 DIHED = 76047.9563 1-4 NB = 25145.2634 1-4 EEL = 340976.2066 VDWAALS = 230827.9165 EELEC = -2879684.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 83672.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644372.2001 EKtot = 488260.0605 EPtot = -2132632.2606 BOND = 20727.0690 ANGLE = 54190.3948 DIHED = 76244.6319 1-4 NB = 25258.5509 1-4 EEL = 341242.6429 VDWAALS = 229098.9070 EELEC = -2879394.4571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 83673.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644366.3201 EKtot = 487809.9446 EPtot = -2132176.2647 BOND = 20243.1141 ANGLE = 54726.2581 DIHED = 76179.5261 1-4 NB = 25250.2583 1-4 EEL = 341331.8594 VDWAALS = 231082.3519 EELEC = -2880989.6326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 83674.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644371.1450 EKtot = 487782.5357 EPtot = -2132153.6807 BOND = 20685.8726 ANGLE = 54262.0848 DIHED = 76218.8856 1-4 NB = 25194.7914 1-4 EEL = 340998.7191 VDWAALS = 229329.2205 EELEC = -2878843.2547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 83675.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644371.4902 EKtot = 488497.4770 EPtot = -2132868.9672 BOND = 20499.0634 ANGLE = 54718.8197 DIHED = 76307.6112 1-4 NB = 25199.4845 1-4 EEL = 341348.5016 VDWAALS = 229939.4347 EELEC = -2880881.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 83676.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644375.0972 EKtot = 487488.3664 EPtot = -2131863.4636 BOND = 20468.7810 ANGLE = 54396.3429 DIHED = 76199.8490 1-4 NB = 25340.5489 1-4 EEL = 341306.9719 VDWAALS = 231068.3384 EELEC = -2880644.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 83677.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644369.5078 EKtot = 487651.3597 EPtot = -2132020.8675 BOND = 20466.0408 ANGLE = 54653.4231 DIHED = 76304.7138 1-4 NB = 25137.8560 1-4 EEL = 341309.3942 VDWAALS = 230879.7803 EELEC = -2880772.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 83678.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644372.0798 EKtot = 487947.6819 EPtot = -2132319.7616 BOND = 20572.1512 ANGLE = 54507.5890 DIHED = 76370.3663 1-4 NB = 25240.9671 1-4 EEL = 341136.5880 VDWAALS = 231397.8588 EELEC = -2881545.2820 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) = 83679.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644373.1057 EKtot = 488471.3785 EPtot = -2132844.4842 BOND = 20408.1541 ANGLE = 54596.4681 DIHED = 76318.5705 1-4 NB = 25288.9979 1-4 EEL = 341531.6074 VDWAALS = 230691.7809 EELEC = -2881680.0631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 83680.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644370.0417 EKtot = 487646.8979 EPtot = -2132016.9396 BOND = 20588.7871 ANGLE = 54313.6160 DIHED = 76395.3710 1-4 NB = 25262.3908 1-4 EEL = 341423.9538 VDWAALS = 230959.7116 EELEC = -2880960.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 83681.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644367.6063 EKtot = 487673.1990 EPtot = -2132040.8054 BOND = 20529.7164 ANGLE = 54484.2875 DIHED = 76163.0614 1-4 NB = 25390.2906 1-4 EEL = 341109.1074 VDWAALS = 230591.8668 EELEC = -2880309.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 83682.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644371.1219 EKtot = 487970.9894 EPtot = -2132342.1113 BOND = 20368.6677 ANGLE = 54306.1168 DIHED = 76237.1384 1-4 NB = 25382.5118 1-4 EEL = 341256.7723 VDWAALS = 230603.2653 EELEC = -2880496.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 83683.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644360.8126 EKtot = 487245.5527 EPtot = -2131606.3652 BOND = 20745.2698 ANGLE = 54077.8710 DIHED = 76287.7993 1-4 NB = 25418.2009 1-4 EEL = 341421.8581 VDWAALS = 229865.5124 EELEC = -2879422.8767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 83684.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644366.8110 EKtot = 487924.0412 EPtot = -2132290.8522 BOND = 20609.7426 ANGLE = 54101.6740 DIHED = 76285.2572 1-4 NB = 25259.3904 1-4 EEL = 341149.7901 VDWAALS = 230544.3934 EELEC = -2880241.0998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 83685.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644369.7131 EKtot = 488308.4292 EPtot = -2132678.1423 BOND = 20411.5465 ANGLE = 54565.5568 DIHED = 76366.9883 1-4 NB = 25365.8157 1-4 EEL = 341123.2681 VDWAALS = 230702.3652 EELEC = -2881213.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 83686.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644366.4073 EKtot = 487238.9187 EPtot = -2131605.3260 BOND = 20599.8228 ANGLE = 54513.2136 DIHED = 76287.6779 1-4 NB = 25409.0050 1-4 EEL = 341312.2742 VDWAALS = 231801.2464 EELEC = -2881528.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 83687.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644362.7383 EKtot = 487714.1454 EPtot = -2132076.8837 BOND = 20574.6341 ANGLE = 54742.0048 DIHED = 76203.6557 1-4 NB = 25331.9342 1-4 EEL = 341181.5637 VDWAALS = 230414.7362 EELEC = -2880525.4123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 83688.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644370.5589 EKtot = 488509.9769 EPtot = -2132880.5358 BOND = 20505.7865 ANGLE = 54371.8261 DIHED = 76353.6992 1-4 NB = 25210.9076 1-4 EEL = 340920.2888 VDWAALS = 231024.1447 EELEC = -2881267.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 83689.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644369.5790 EKtot = 487425.0453 EPtot = -2131794.6243 BOND = 20475.2275 ANGLE = 54640.6034 DIHED = 76311.2513 1-4 NB = 25288.5940 1-4 EEL = 341339.0764 VDWAALS = 230434.3966 EELEC = -2880283.7736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 83690.000 TEMP(K) = 318.21 PRESS = 0.0 Etot = -1644364.8552 EKtot = 486771.8987 EPtot = -2131136.7539 BOND = 20624.4324 ANGLE = 54848.5935 DIHED = 76270.6636 1-4 NB = 25236.6957 1-4 EEL = 341096.9171 VDWAALS = 230462.5046 EELEC = -2879676.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 83691.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644368.3217 EKtot = 487672.1565 EPtot = -2132040.4782 BOND = 20490.4821 ANGLE = 54421.3624 DIHED = 76244.5819 1-4 NB = 25327.5017 1-4 EEL = 341307.1881 VDWAALS = 230770.2496 EELEC = -2880601.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 83692.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644366.7322 EKtot = 487787.7550 EPtot = -2132154.4872 BOND = 20441.8705 ANGLE = 54424.4515 DIHED = 76174.8849 1-4 NB = 25298.7813 1-4 EEL = 341207.5230 VDWAALS = 231283.7252 EELEC = -2880985.7236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 83693.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644363.1931 EKtot = 487576.4691 EPtot = -2131939.6622 BOND = 20459.3803 ANGLE = 54639.3700 DIHED = 76175.6570 1-4 NB = 25412.3624 1-4 EEL = 341324.8949 VDWAALS = 231670.9916 EELEC = -2881622.3184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 83694.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644368.8543 EKtot = 488585.7147 EPtot = -2132954.5690 BOND = 20699.3268 ANGLE = 54494.2540 DIHED = 76002.9149 1-4 NB = 25150.4235 1-4 EEL = 341208.3751 VDWAALS = 230807.2540 EELEC = -2881317.1172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 83695.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644367.2306 EKtot = 487833.1979 EPtot = -2132200.4284 BOND = 20594.8891 ANGLE = 54587.6442 DIHED = 76116.7934 1-4 NB = 25162.0962 1-4 EEL = 341053.1782 VDWAALS = 231716.8900 EELEC = -2881431.9197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 83696.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644367.6467 EKtot = 488091.8615 EPtot = -2132459.5082 BOND = 20340.4742 ANGLE = 54565.5139 DIHED = 76133.8393 1-4 NB = 25286.3097 1-4 EEL = 341306.5389 VDWAALS = 230078.7987 EELEC = -2880170.9829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 83697.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644365.3755 EKtot = 487963.4649 EPtot = -2132328.8404 BOND = 20514.0976 ANGLE = 54395.0439 DIHED = 76227.8600 1-4 NB = 25313.4346 1-4 EEL = 341181.9872 VDWAALS = 231672.3706 EELEC = -2881633.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 83698.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644364.8822 EKtot = 487455.4035 EPtot = -2131820.2857 BOND = 20646.6452 ANGLE = 54589.8959 DIHED = 76160.9346 1-4 NB = 25147.5956 1-4 EEL = 341053.5969 VDWAALS = 230868.1983 EELEC = -2880287.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 83699.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644363.1734 EKtot = 487658.4625 EPtot = -2132021.6359 BOND = 20456.1329 ANGLE = 54479.9642 DIHED = 76396.6640 1-4 NB = 25290.3336 1-4 EEL = 341095.0494 VDWAALS = 231172.2785 EELEC = -2880912.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 83700.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644364.7832 EKtot = 488157.2985 EPtot = -2132522.0816 BOND = 20503.4951 ANGLE = 54413.4914 DIHED = 76227.8312 1-4 NB = 25332.9926 1-4 EEL = 341131.2105 VDWAALS = 231732.7069 EELEC = -2881863.8093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 83701.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644365.5096 EKtot = 488379.0663 EPtot = -2132744.5760 BOND = 20359.9281 ANGLE = 54385.4208 DIHED = 76179.0120 1-4 NB = 25283.9257 1-4 EEL = 340987.7620 VDWAALS = 230488.2484 EELEC = -2880428.8729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 83702.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644372.0664 EKtot = 487586.7509 EPtot = -2131958.8173 BOND = 20311.3831 ANGLE = 54352.4615 DIHED = 76142.6695 1-4 NB = 25336.9693 1-4 EEL = 341248.3912 VDWAALS = 230565.7469 EELEC = -2879916.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 83703.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644364.6329 EKtot = 487316.2994 EPtot = -2131680.9323 BOND = 20720.5204 ANGLE = 54471.0124 DIHED = 76351.0157 1-4 NB = 25237.6552 1-4 EEL = 341052.4738 VDWAALS = 230373.8626 EELEC = -2879887.4723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 83704.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644364.1775 EKtot = 487484.2780 EPtot = -2131848.4555 BOND = 20602.3430 ANGLE = 54252.9488 DIHED = 76279.4957 1-4 NB = 25246.0726 1-4 EEL = 341234.3568 VDWAALS = 229997.3605 EELEC = -2879461.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 83705.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644365.8203 EKtot = 487548.7665 EPtot = -2131914.5868 BOND = 20582.6163 ANGLE = 54262.9341 DIHED = 76374.0580 1-4 NB = 25301.8123 1-4 EEL = 341086.7417 VDWAALS = 229887.0286 EELEC = -2879409.7778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 83706.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644370.3714 EKtot = 487909.6954 EPtot = -2132280.0668 BOND = 20612.8725 ANGLE = 54760.2960 DIHED = 76247.0089 1-4 NB = 25169.8215 1-4 EEL = 341101.7773 VDWAALS = 229909.8049 EELEC = -2880081.6477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 83707.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644370.4252 EKtot = 487920.0068 EPtot = -2132290.4320 BOND = 20591.7112 ANGLE = 54240.0118 DIHED = 76169.5133 1-4 NB = 25292.1238 1-4 EEL = 341312.4331 VDWAALS = 229217.0965 EELEC = -2879113.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 83708.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644365.6905 EKtot = 487718.2312 EPtot = -2132083.9217 BOND = 20386.5454 ANGLE = 54518.1422 DIHED = 76407.4544 1-4 NB = 25209.1218 1-4 EEL = 341261.3251 VDWAALS = 231852.3486 EELEC = -2881718.8592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 83709.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644365.9854 EKtot = 487921.8565 EPtot = -2132287.8420 BOND = 20453.6551 ANGLE = 54497.3966 DIHED = 76304.4227 1-4 NB = 25328.1545 1-4 EEL = 341242.3805 VDWAALS = 231139.5488 EELEC = -2881253.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 83710.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644370.2541 EKtot = 488315.8978 EPtot = -2132686.1519 BOND = 20507.3594 ANGLE = 54348.2916 DIHED = 76219.3783 1-4 NB = 25353.9324 1-4 EEL = 341466.3638 VDWAALS = 229993.1698 EELEC = -2880574.6474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 83711.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644363.9365 EKtot = 487424.1035 EPtot = -2131788.0400 BOND = 20503.5612 ANGLE = 54456.7752 DIHED = 76156.3667 1-4 NB = 25291.8926 1-4 EEL = 341333.0404 VDWAALS = 231620.6906 EELEC = -2881150.3667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 83712.000 TEMP(K) = 318.15 PRESS = 0.0 Etot = -1644365.5535 EKtot = 486681.2168 EPtot = -2131046.7703 BOND = 20621.4725 ANGLE = 54450.7993 DIHED = 76379.9091 1-4 NB = 25284.9423 1-4 EEL = 341271.2426 VDWAALS = 231058.4758 EELEC = -2880113.6119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 83713.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644369.3411 EKtot = 488654.0186 EPtot = -2133023.3598 BOND = 20478.5674 ANGLE = 54310.6051 DIHED = 76060.1868 1-4 NB = 25303.3872 1-4 EEL = 340983.7563 VDWAALS = 230257.1425 EELEC = -2880417.0052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 83714.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644366.3940 EKtot = 487851.1194 EPtot = -2132217.5134 BOND = 20605.0166 ANGLE = 54053.4071 DIHED = 76198.7056 1-4 NB = 25407.4825 1-4 EEL = 341208.0836 VDWAALS = 230349.8294 EELEC = -2880040.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 83715.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644366.3525 EKtot = 487660.7104 EPtot = -2132027.0629 BOND = 20461.1353 ANGLE = 54546.2963 DIHED = 76272.6705 1-4 NB = 25181.7168 1-4 EEL = 341019.6994 VDWAALS = 229313.9757 EELEC = -2878822.5570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 83716.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644370.2872 EKtot = 487948.6562 EPtot = -2132318.9434 BOND = 20417.4956 ANGLE = 54187.4730 DIHED = 76231.6450 1-4 NB = 25266.6585 1-4 EEL = 341216.9761 VDWAALS = 229526.5480 EELEC = -2879165.7396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 83717.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644373.9555 EKtot = 488145.4719 EPtot = -2132519.4274 BOND = 20534.3039 ANGLE = 54086.3226 DIHED = 76262.9582 1-4 NB = 25284.2122 1-4 EEL = 341307.4936 VDWAALS = 230370.0304 EELEC = -2880364.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 83718.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644372.3286 EKtot = 487746.0252 EPtot = -2132118.3538 BOND = 20705.8952 ANGLE = 54274.3085 DIHED = 76223.0686 1-4 NB = 25268.0655 1-4 EEL = 341259.8208 VDWAALS = 229716.0729 EELEC = -2879565.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 83719.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644369.8161 EKtot = 487550.2068 EPtot = -2131920.0229 BOND = 20422.5821 ANGLE = 54381.5549 DIHED = 76264.6262 1-4 NB = 25400.7470 1-4 EEL = 341357.3468 VDWAALS = 229490.5466 EELEC = -2879237.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 83720.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644366.5905 EKtot = 487780.3397 EPtot = -2132146.9302 BOND = 20481.7461 ANGLE = 54540.4914 DIHED = 76293.0990 1-4 NB = 25202.2737 1-4 EEL = 340928.8253 VDWAALS = 230586.6022 EELEC = -2880179.9680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 83721.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644368.9871 EKtot = 487227.8542 EPtot = -2131596.8413 BOND = 20587.2599 ANGLE = 54323.5560 DIHED = 76141.3120 1-4 NB = 25078.1542 1-4 EEL = 340966.3756 VDWAALS = 230941.3176 EELEC = -2879634.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 83722.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644363.9614 EKtot = 487538.5597 EPtot = -2131902.5211 BOND = 20566.2449 ANGLE = 54776.7386 DIHED = 76186.7401 1-4 NB = 25256.2304 1-4 EEL = 341049.2166 VDWAALS = 231231.3639 EELEC = -2880969.0556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 83723.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644366.0263 EKtot = 487703.6766 EPtot = -2132069.7029 BOND = 20529.9679 ANGLE = 54254.7631 DIHED = 76197.6967 1-4 NB = 25105.7542 1-4 EEL = 341213.3120 VDWAALS = 230483.0737 EELEC = -2879854.2705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 83724.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644365.7893 EKtot = 487281.0168 EPtot = -2131646.8062 BOND = 20298.4903 ANGLE = 54643.5371 DIHED = 76105.2235 1-4 NB = 25190.6501 1-4 EEL = 341141.6245 VDWAALS = 229922.7376 EELEC = -2878949.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 83725.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644363.9561 EKtot = 487469.9220 EPtot = -2131833.8780 BOND = 20558.5157 ANGLE = 54420.1850 DIHED = 76083.9954 1-4 NB = 25183.3513 1-4 EEL = 341264.2070 VDWAALS = 231191.4968 EELEC = -2880535.6291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 83726.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644361.8777 EKtot = 486956.4815 EPtot = -2131318.3591 BOND = 20417.8204 ANGLE = 54381.7534 DIHED = 76226.8269 1-4 NB = 25191.7976 1-4 EEL = 341229.7262 VDWAALS = 230427.0435 EELEC = -2879193.3271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 83727.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644368.3577 EKtot = 487848.7519 EPtot = -2132217.1096 BOND = 20447.7224 ANGLE = 54331.1555 DIHED = 76303.9648 1-4 NB = 25302.4387 1-4 EEL = 341286.9863 VDWAALS = 230438.8823 EELEC = -2880328.2595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 83728.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644367.6944 EKtot = 487477.0126 EPtot = -2131844.7070 BOND = 20289.5374 ANGLE = 54198.9280 DIHED = 76451.2326 1-4 NB = 25257.2440 1-4 EEL = 340922.3817 VDWAALS = 230525.4366 EELEC = -2879489.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 83729.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644365.3545 EKtot = 487126.1548 EPtot = -2131491.5093 BOND = 20358.8852 ANGLE = 54313.9246 DIHED = 76222.1174 1-4 NB = 25190.7721 1-4 EEL = 341075.0337 VDWAALS = 230121.6577 EELEC = -2878773.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 83730.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644366.8743 EKtot = 487802.8048 EPtot = -2132169.6791 BOND = 20341.4199 ANGLE = 54241.2936 DIHED = 76200.6979 1-4 NB = 25210.5101 1-4 EEL = 341180.7459 VDWAALS = 229909.3532 EELEC = -2879253.6997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 83731.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644362.6229 EKtot = 487661.5315 EPtot = -2132024.1544 BOND = 20562.9356 ANGLE = 54447.2626 DIHED = 76183.9661 1-4 NB = 25226.0884 1-4 EEL = 341137.9880 VDWAALS = 231513.1306 EELEC = -2881095.5258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 83732.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644365.4913 EKtot = 487517.3428 EPtot = -2131882.8341 BOND = 20347.7612 ANGLE = 54459.8409 DIHED = 76274.9251 1-4 NB = 25377.7027 1-4 EEL = 341587.5524 VDWAALS = 230042.0064 EELEC = -2879972.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 83733.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644367.7362 EKtot = 487721.7316 EPtot = -2132089.4678 BOND = 20467.9536 ANGLE = 54364.0991 DIHED = 76231.6878 1-4 NB = 25231.0110 1-4 EEL = 341313.0324 VDWAALS = 229472.7359 EELEC = -2879169.9876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 83734.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644370.2901 EKtot = 487406.0570 EPtot = -2131776.3471 BOND = 20473.1932 ANGLE = 54408.3719 DIHED = 76456.1524 1-4 NB = 25345.3473 1-4 EEL = 341193.5684 VDWAALS = 231569.8264 EELEC = -2881222.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 83735.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644373.8931 EKtot = 487725.6487 EPtot = -2132099.5417 BOND = 20456.9409 ANGLE = 54221.7772 DIHED = 76095.1031 1-4 NB = 25306.6694 1-4 EEL = 341112.3888 VDWAALS = 230463.0056 EELEC = -2879755.4269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 83736.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644372.4345 EKtot = 488842.9434 EPtot = -2133215.3779 BOND = 20665.1165 ANGLE = 54542.6487 DIHED = 76205.1459 1-4 NB = 25297.7590 1-4 EEL = 341016.2973 VDWAALS = 229976.3661 EELEC = -2880918.7114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 83737.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644370.0661 EKtot = 487629.1062 EPtot = -2131999.1723 BOND = 20654.0055 ANGLE = 54636.4126 DIHED = 76070.7844 1-4 NB = 25283.9499 1-4 EEL = 341297.8228 VDWAALS = 229792.8136 EELEC = -2879734.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 83738.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644372.4825 EKtot = 487768.7655 EPtot = -2132141.2480 BOND = 20428.4758 ANGLE = 54448.0113 DIHED = 76327.4645 1-4 NB = 25270.5803 1-4 EEL = 341355.5549 VDWAALS = 230112.8355 EELEC = -2880084.1704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 83739.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644367.2711 EKtot = 488258.5559 EPtot = -2132625.8270 BOND = 20646.6491 ANGLE = 54526.9587 DIHED = 76200.7655 1-4 NB = 25278.9260 1-4 EEL = 341160.1135 VDWAALS = 231161.2637 EELEC = -2881600.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 83740.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644368.6841 EKtot = 488046.4385 EPtot = -2132415.1225 BOND = 20587.7133 ANGLE = 54326.6599 DIHED = 76083.9059 1-4 NB = 25214.1818 1-4 EEL = 341123.4996 VDWAALS = 229657.5875 EELEC = -2879408.6706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 83741.000 TEMP(K) = 319.64 PRESS = 0.0 Etot = -1644370.3896 EKtot = 488959.5605 EPtot = -2133329.9501 BOND = 20558.6273 ANGLE = 54072.4312 DIHED = 76112.0913 1-4 NB = 25161.1414 1-4 EEL = 341255.0138 VDWAALS = 232249.0162 EELEC = -2882738.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 83742.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644370.3553 EKtot = 488822.4466 EPtot = -2133192.8019 BOND = 20723.2377 ANGLE = 54242.8402 DIHED = 76320.2338 1-4 NB = 25249.9970 1-4 EEL = 340984.9865 VDWAALS = 231452.5773 EELEC = -2882166.6744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4502E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 83743.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644370.0742 EKtot = 486926.3645 EPtot = -2131296.4387 BOND = 20330.8897 ANGLE = 54392.0839 DIHED = 76227.5080 1-4 NB = 25293.0943 1-4 EEL = 341237.7009 VDWAALS = 228825.3285 EELEC = -2877603.0439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 83744.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644365.8456 EKtot = 488051.0019 EPtot = -2132416.8475 BOND = 20625.7059 ANGLE = 54634.5555 DIHED = 76306.4681 1-4 NB = 25265.7875 1-4 EEL = 340973.8172 VDWAALS = 230892.6520 EELEC = -2881115.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 83745.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644369.7334 EKtot = 487457.4358 EPtot = -2131827.1692 BOND = 20296.8117 ANGLE = 54381.1558 DIHED = 76252.7694 1-4 NB = 25375.7851 1-4 EEL = 341327.6550 VDWAALS = 231412.0144 EELEC = -2880873.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 83746.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644365.1264 EKtot = 487743.6064 EPtot = -2132108.7328 BOND = 20556.7307 ANGLE = 54428.2614 DIHED = 76314.4441 1-4 NB = 25327.7211 1-4 EEL = 341318.6344 VDWAALS = 230640.4744 EELEC = -2880694.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 83747.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644365.3825 EKtot = 487539.1726 EPtot = -2131904.5551 BOND = 20720.5537 ANGLE = 54300.3131 DIHED = 76157.1506 1-4 NB = 25181.4182 1-4 EEL = 341175.7986 VDWAALS = 231137.1799 EELEC = -2880576.9692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 83748.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644366.9316 EKtot = 488099.8597 EPtot = -2132466.7913 BOND = 20523.2697 ANGLE = 54300.7091 DIHED = 76345.2193 1-4 NB = 25230.4477 1-4 EEL = 341220.7947 VDWAALS = 230829.5378 EELEC = -2880916.7697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 83749.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644363.1166 EKtot = 488356.9212 EPtot = -2132720.0379 BOND = 20611.8628 ANGLE = 54333.1437 DIHED = 76189.6287 1-4 NB = 25156.2299 1-4 EEL = 341025.8297 VDWAALS = 230420.4370 EELEC = -2880457.1697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 83750.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644364.1289 EKtot = 487334.9865 EPtot = -2131699.1154 BOND = 20563.5771 ANGLE = 54207.5489 DIHED = 76230.9901 1-4 NB = 25315.9211 1-4 EEL = 341397.5991 VDWAALS = 229872.0983 EELEC = -2879286.8500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 83751.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644360.9001 EKtot = 487393.3546 EPtot = -2131754.2547 BOND = 20503.8372 ANGLE = 54150.3148 DIHED = 76369.3618 1-4 NB = 25201.5714 1-4 EEL = 341148.5793 VDWAALS = 231887.6872 EELEC = -2881015.6062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 83752.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644362.0848 EKtot = 487749.3738 EPtot = -2132111.4586 BOND = 20536.5813 ANGLE = 54379.4685 DIHED = 76076.0471 1-4 NB = 25283.3103 1-4 EEL = 341382.9538 VDWAALS = 230624.0879 EELEC = -2880393.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 83753.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644364.2117 EKtot = 487625.4987 EPtot = -2131989.7104 BOND = 20462.4317 ANGLE = 54416.2207 DIHED = 76190.4837 1-4 NB = 25183.1363 1-4 EEL = 340830.4788 VDWAALS = 230012.6009 EELEC = -2879085.0626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 83754.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644363.5340 EKtot = 487777.8640 EPtot = -2132141.3980 BOND = 20647.2832 ANGLE = 54631.6909 DIHED = 76378.5434 1-4 NB = 25223.7315 1-4 EEL = 340872.5292 VDWAALS = 230207.6833 EELEC = -2880102.8595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 83755.000 TEMP(K) = 319.88 PRESS = 0.0 Etot = -1644363.7360 EKtot = 489323.9950 EPtot = -2133687.7310 BOND = 20443.0693 ANGLE = 54255.9524 DIHED = 76330.9065 1-4 NB = 25352.7519 1-4 EEL = 341183.6606 VDWAALS = 231648.1888 EELEC = -2882902.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 83756.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644359.3720 EKtot = 487769.2925 EPtot = -2132128.6645 BOND = 20377.7840 ANGLE = 54508.9710 DIHED = 76229.4407 1-4 NB = 25294.1045 1-4 EEL = 341185.3660 VDWAALS = 231579.2600 EELEC = -2881303.5908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 83757.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644364.9183 EKtot = 487985.1713 EPtot = -2132350.0896 BOND = 20349.7326 ANGLE = 54504.7448 DIHED = 76226.0291 1-4 NB = 25194.3791 1-4 EEL = 341248.9095 VDWAALS = 229832.4568 EELEC = -2879706.3414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 83758.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644367.5494 EKtot = 488557.1274 EPtot = -2132924.6768 BOND = 20544.4016 ANGLE = 54180.7573 DIHED = 76289.1834 1-4 NB = 25218.9136 1-4 EEL = 341294.9837 VDWAALS = 230769.4970 EELEC = -2881222.4134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 83759.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644358.6708 EKtot = 487388.0091 EPtot = -2131746.6800 BOND = 20726.6781 ANGLE = 54394.9833 DIHED = 76242.8915 1-4 NB = 25203.4880 1-4 EEL = 341189.4159 VDWAALS = 230055.4405 EELEC = -2879559.5773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 83760.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644367.1996 EKtot = 488506.8330 EPtot = -2132874.0327 BOND = 20608.4448 ANGLE = 54313.7683 DIHED = 76224.9187 1-4 NB = 25290.4383 1-4 EEL = 340888.6555 VDWAALS = 230063.1387 EELEC = -2880263.3971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 83761.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644365.6087 EKtot = 487526.5466 EPtot = -2131892.1553 BOND = 20445.2029 ANGLE = 54488.8693 DIHED = 76281.6293 1-4 NB = 25282.2740 1-4 EEL = 341559.6454 VDWAALS = 231643.0678 EELEC = -2881592.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 83762.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644365.0312 EKtot = 487789.5485 EPtot = -2132154.5798 BOND = 20426.0288 ANGLE = 54194.7399 DIHED = 76192.2221 1-4 NB = 25294.3666 1-4 EEL = 341064.8401 VDWAALS = 230695.0591 EELEC = -2880021.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 83763.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644365.8157 EKtot = 487856.5824 EPtot = -2132222.3981 BOND = 20347.7174 ANGLE = 54285.8394 DIHED = 76165.6594 1-4 NB = 25186.3639 1-4 EEL = 340996.7389 VDWAALS = 231566.6983 EELEC = -2880771.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 83764.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644368.9126 EKtot = 487882.2062 EPtot = -2132251.1188 BOND = 20387.8879 ANGLE = 54342.8627 DIHED = 76395.3789 1-4 NB = 25304.2497 1-4 EEL = 341120.4383 VDWAALS = 229557.7204 EELEC = -2879359.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 83765.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644369.1960 EKtot = 488352.5865 EPtot = -2132721.7825 BOND = 20340.0194 ANGLE = 54342.0614 DIHED = 76394.9985 1-4 NB = 25278.0123 1-4 EEL = 341299.9886 VDWAALS = 230920.1661 EELEC = -2881297.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 83766.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644369.0740 EKtot = 488720.0975 EPtot = -2133089.1715 BOND = 20505.0192 ANGLE = 54200.8694 DIHED = 76231.5461 1-4 NB = 25248.9290 1-4 EEL = 341087.5153 VDWAALS = 230374.0986 EELEC = -2880737.1492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 83767.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644368.5341 EKtot = 488117.8968 EPtot = -2132486.4309 BOND = 20586.1623 ANGLE = 54156.9820 DIHED = 76059.0042 1-4 NB = 25272.4200 1-4 EEL = 341303.4793 VDWAALS = 229624.5330 EELEC = -2879489.0116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 83768.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644369.5696 EKtot = 487886.8511 EPtot = -2132256.4207 BOND = 20383.1786 ANGLE = 54119.6471 DIHED = 76207.3803 1-4 NB = 25304.5632 1-4 EEL = 341285.5650 VDWAALS = 230182.1060 EELEC = -2879738.8610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 83769.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644358.3603 EKtot = 488414.4533 EPtot = -2132772.8136 BOND = 20483.2928 ANGLE = 54067.0062 DIHED = 76186.4874 1-4 NB = 25334.9775 1-4 EEL = 341266.5924 VDWAALS = 230853.1976 EELEC = -2880964.3675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 83770.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644358.9112 EKtot = 487497.1867 EPtot = -2131856.0979 BOND = 20485.5715 ANGLE = 54142.6037 DIHED = 76363.0105 1-4 NB = 25467.2912 1-4 EEL = 341551.2805 VDWAALS = 231009.6154 EELEC = -2880875.4707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 83771.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644362.8999 EKtot = 487263.9242 EPtot = -2131626.8242 BOND = 20608.1429 ANGLE = 54426.4095 DIHED = 76291.4391 1-4 NB = 25154.6290 1-4 EEL = 341020.2367 VDWAALS = 231572.4907 EELEC = -2880700.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 83772.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644362.7000 EKtot = 487980.9285 EPtot = -2132343.6285 BOND = 20505.4121 ANGLE = 54384.3266 DIHED = 76186.5712 1-4 NB = 25350.4205 1-4 EEL = 341332.3005 VDWAALS = 230444.2930 EELEC = -2880546.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 83773.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644362.6417 EKtot = 486996.9489 EPtot = -2131359.5907 BOND = 20502.1967 ANGLE = 54500.9487 DIHED = 76201.8497 1-4 NB = 25349.5623 1-4 EEL = 341378.4988 VDWAALS = 230905.1327 EELEC = -2880197.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 83774.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644365.8471 EKtot = 487684.6530 EPtot = -2132050.5001 BOND = 20443.8808 ANGLE = 54320.1128 DIHED = 76315.3063 1-4 NB = 25298.4905 1-4 EEL = 341476.5297 VDWAALS = 230736.2601 EELEC = -2880641.0805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 83775.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644369.3223 EKtot = 488154.4632 EPtot = -2132523.7855 BOND = 20489.7965 ANGLE = 54434.7240 DIHED = 76212.6594 1-4 NB = 25132.8913 1-4 EEL = 341305.9142 VDWAALS = 229416.6978 EELEC = -2879516.4687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 83776.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644368.8752 EKtot = 488150.1644 EPtot = -2132519.0396 BOND = 20320.4894 ANGLE = 54394.7546 DIHED = 76183.7691 1-4 NB = 25392.4696 1-4 EEL = 341442.1127 VDWAALS = 230455.6874 EELEC = -2880708.3225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 83777.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644366.0184 EKtot = 488076.3435 EPtot = -2132442.3620 BOND = 20395.2980 ANGLE = 54481.7816 DIHED = 76089.2691 1-4 NB = 25371.3340 1-4 EEL = 341299.0085 VDWAALS = 231167.2747 EELEC = -2881246.3279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 83778.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644363.3920 EKtot = 487597.0628 EPtot = -2131960.4548 BOND = 20444.2049 ANGLE = 54267.8049 DIHED = 76186.9928 1-4 NB = 25214.7753 1-4 EEL = 341307.1360 VDWAALS = 230101.8806 EELEC = -2879483.2492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 83779.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644365.5242 EKtot = 487863.0562 EPtot = -2132228.5804 BOND = 20431.4059 ANGLE = 53839.2094 DIHED = 76251.0380 1-4 NB = 25306.2708 1-4 EEL = 341462.0018 VDWAALS = 230797.9480 EELEC = -2880316.4543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 83780.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644363.0159 EKtot = 487444.5501 EPtot = -2131807.5661 BOND = 20462.9312 ANGLE = 54764.0229 DIHED = 76193.7607 1-4 NB = 25343.4973 1-4 EEL = 341320.0634 VDWAALS = 232034.7041 EELEC = -2881926.5456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 83781.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644360.3565 EKtot = 487947.2592 EPtot = -2132307.6157 BOND = 20357.7226 ANGLE = 54456.0071 DIHED = 76163.7787 1-4 NB = 25173.2780 1-4 EEL = 341310.2677 VDWAALS = 230753.8786 EELEC = -2880522.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 83782.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644371.1507 EKtot = 488085.3429 EPtot = -2132456.4936 BOND = 20232.5363 ANGLE = 54347.2598 DIHED = 76304.8949 1-4 NB = 25308.8163 1-4 EEL = 341402.0065 VDWAALS = 230829.8634 EELEC = -2880881.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 83783.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644368.9301 EKtot = 488678.5224 EPtot = -2133047.4525 BOND = 20377.8882 ANGLE = 54428.0465 DIHED = 76282.0507 1-4 NB = 25225.9075 1-4 EEL = 341127.1134 VDWAALS = 230389.7029 EELEC = -2880878.1617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 83784.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644369.3606 EKtot = 488648.5149 EPtot = -2133017.8756 BOND = 20449.8637 ANGLE = 54532.5199 DIHED = 76109.4725 1-4 NB = 25290.2469 1-4 EEL = 341250.9140 VDWAALS = 232541.5497 EELEC = -2883192.4422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 83785.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644362.7987 EKtot = 487108.8070 EPtot = -2131471.6058 BOND = 20463.3794 ANGLE = 54466.1279 DIHED = 76159.2904 1-4 NB = 25268.0005 1-4 EEL = 341274.9508 VDWAALS = 231295.0254 EELEC = -2880398.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 83786.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644365.3314 EKtot = 488565.3225 EPtot = -2132930.6540 BOND = 20499.8442 ANGLE = 54500.4942 DIHED = 76185.0900 1-4 NB = 25341.0417 1-4 EEL = 341161.1844 VDWAALS = 230409.2315 EELEC = -2881027.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 83787.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644362.5912 EKtot = 487610.4226 EPtot = -2131973.0138 BOND = 20491.1715 ANGLE = 54491.7820 DIHED = 76137.8931 1-4 NB = 25427.9998 1-4 EEL = 341502.8677 VDWAALS = 230798.8935 EELEC = -2880823.6213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 83788.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644359.9281 EKtot = 487651.3909 EPtot = -2132011.3190 BOND = 20390.3105 ANGLE = 54767.5624 DIHED = 76050.2925 1-4 NB = 25222.2840 1-4 EEL = 341366.1744 VDWAALS = 230887.9075 EELEC = -2880695.8502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 83789.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644358.5853 EKtot = 487463.1818 EPtot = -2131821.7671 BOND = 20447.6010 ANGLE = 54229.0814 DIHED = 76229.7402 1-4 NB = 25376.9985 1-4 EEL = 341613.7335 VDWAALS = 230318.3755 EELEC = -2880037.2973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 83790.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644358.8725 EKtot = 487686.3094 EPtot = -2132045.1819 BOND = 20499.8508 ANGLE = 54454.5811 DIHED = 76232.8104 1-4 NB = 25187.4505 1-4 EEL = 341305.6023 VDWAALS = 230461.5416 EELEC = -2880187.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 83791.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644363.3074 EKtot = 487811.0651 EPtot = -2132174.3725 BOND = 20547.6134 ANGLE = 54184.5761 DIHED = 76183.4820 1-4 NB = 25241.4874 1-4 EEL = 341146.1744 VDWAALS = 231359.9779 EELEC = -2880837.6837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 83792.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = -1644367.4165 EKtot = 488893.8964 EPtot = -2133261.3129 BOND = 20315.9081 ANGLE = 54235.5328 DIHED = 76159.2638 1-4 NB = 25130.8504 1-4 EEL = 341173.8146 VDWAALS = 229719.4825 EELEC = -2879996.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 83793.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644364.3537 EKtot = 488089.1144 EPtot = -2132453.4681 BOND = 20499.2759 ANGLE = 54354.7464 DIHED = 76243.7531 1-4 NB = 25289.2375 1-4 EEL = 341349.3514 VDWAALS = 230482.5220 EELEC = -2880672.3544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 83794.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644364.1409 EKtot = 487945.1482 EPtot = -2132309.2891 BOND = 20653.6675 ANGLE = 54390.2323 DIHED = 76159.7207 1-4 NB = 25196.7361 1-4 EEL = 341074.9778 VDWAALS = 230775.3825 EELEC = -2880560.0059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 83795.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644363.9743 EKtot = 487263.2835 EPtot = -2131627.2579 BOND = 20579.6496 ANGLE = 54169.0975 DIHED = 76271.5216 1-4 NB = 25235.6855 1-4 EEL = 341355.3271 VDWAALS = 230376.2934 EELEC = -2879614.8325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 83796.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644364.8366 EKtot = 487639.6879 EPtot = -2132004.5246 BOND = 20404.7740 ANGLE = 54406.3841 DIHED = 76236.6646 1-4 NB = 25254.4899 1-4 EEL = 341118.5661 VDWAALS = 231913.5023 EELEC = -2881338.9056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 83797.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644369.7287 EKtot = 488471.8614 EPtot = -2132841.5901 BOND = 20507.8939 ANGLE = 54372.0957 DIHED = 76246.7801 1-4 NB = 25280.7978 1-4 EEL = 341281.7952 VDWAALS = 230439.3062 EELEC = -2880970.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 83798.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644368.8318 EKtot = 487850.5248 EPtot = -2132219.3566 BOND = 20505.7008 ANGLE = 54091.4213 DIHED = 76460.1007 1-4 NB = 25235.4312 1-4 EEL = 341176.5155 VDWAALS = 230967.6190 EELEC = -2880656.1452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 83799.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644367.3124 EKtot = 488311.8794 EPtot = -2132679.1918 BOND = 20564.0856 ANGLE = 54520.0687 DIHED = 76148.3647 1-4 NB = 25129.3808 1-4 EEL = 340838.9213 VDWAALS = 230010.8624 EELEC = -2879890.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 83800.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644370.8170 EKtot = 488219.1159 EPtot = -2132589.9329 BOND = 20558.7276 ANGLE = 54334.4895 DIHED = 76246.3619 1-4 NB = 25231.2535 1-4 EEL = 341357.4195 VDWAALS = 231151.3945 EELEC = -2881469.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 83801.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644372.1025 EKtot = 487493.1484 EPtot = -2131865.2508 BOND = 20383.8025 ANGLE = 54242.0988 DIHED = 76280.8524 1-4 NB = 25249.8719 1-4 EEL = 341175.3343 VDWAALS = 230018.2506 EELEC = -2879215.4613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 83802.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644366.6755 EKtot = 488147.1868 EPtot = -2132513.8623 BOND = 20544.8073 ANGLE = 54384.6389 DIHED = 76111.6570 1-4 NB = 25234.5061 1-4 EEL = 340989.6402 VDWAALS = 230811.6348 EELEC = -2880590.7466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 83803.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644360.2772 EKtot = 487778.7621 EPtot = -2132139.0394 BOND = 20547.9097 ANGLE = 54554.2206 DIHED = 76259.1791 1-4 NB = 25342.4811 1-4 EEL = 341196.0924 VDWAALS = 230637.2584 EELEC = -2880676.1808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 83804.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644365.4762 EKtot = 488027.4869 EPtot = -2132392.9631 BOND = 20636.6923 ANGLE = 54325.5317 DIHED = 76187.6278 1-4 NB = 25281.1111 1-4 EEL = 341182.5078 VDWAALS = 230422.7454 EELEC = -2880429.1792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 83805.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644365.0786 EKtot = 487894.6948 EPtot = -2132259.7733 BOND = 20464.3408 ANGLE = 54462.1211 DIHED = 76179.2034 1-4 NB = 25273.2560 1-4 EEL = 341140.5380 VDWAALS = 230486.7060 EELEC = -2880265.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 83806.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644366.7747 EKtot = 488281.0221 EPtot = -2132647.7968 BOND = 20525.1472 ANGLE = 54194.1446 DIHED = 76250.8196 1-4 NB = 25194.7424 1-4 EEL = 341108.7820 VDWAALS = 229264.6447 EELEC = -2879186.0773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 83807.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644361.9420 EKtot = 488158.0660 EPtot = -2132520.0080 BOND = 20348.3291 ANGLE = 54464.5009 DIHED = 76123.1868 1-4 NB = 25173.5183 1-4 EEL = 341071.6132 VDWAALS = 229756.9261 EELEC = -2879458.0824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 83808.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644364.1525 EKtot = 487758.5462 EPtot = -2132122.6987 BOND = 20457.8129 ANGLE = 54268.4423 DIHED = 76029.9489 1-4 NB = 25462.4560 1-4 EEL = 341313.7597 VDWAALS = 229434.6203 EELEC = -2879089.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 83809.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644362.3507 EKtot = 487881.0697 EPtot = -2132243.4204 BOND = 20708.3422 ANGLE = 54309.6812 DIHED = 76209.7571 1-4 NB = 25191.4648 1-4 EEL = 341394.0961 VDWAALS = 230882.2897 EELEC = -2880939.0514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 83810.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644356.7682 EKtot = 488119.2557 EPtot = -2132476.0239 BOND = 20521.3821 ANGLE = 54404.4632 DIHED = 76250.3048 1-4 NB = 25275.3675 1-4 EEL = 341020.3516 VDWAALS = 230161.5237 EELEC = -2880109.4169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 83811.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644358.2831 EKtot = 487867.2873 EPtot = -2132225.5704 BOND = 20790.1795 ANGLE = 54004.6539 DIHED = 75979.4477 1-4 NB = 25158.3451 1-4 EEL = 341424.1070 VDWAALS = 230279.3041 EELEC = -2879861.6078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 83812.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644362.2751 EKtot = 487480.5323 EPtot = -2131842.8074 BOND = 20569.9381 ANGLE = 54199.4471 DIHED = 76128.5888 1-4 NB = 25326.4404 1-4 EEL = 341248.8078 VDWAALS = 229759.4613 EELEC = -2879075.4909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 83813.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644364.9140 EKtot = 487321.3448 EPtot = -2131686.2588 BOND = 20363.3010 ANGLE = 54311.5028 DIHED = 76127.3053 1-4 NB = 25303.3065 1-4 EEL = 341187.3235 VDWAALS = 230384.1541 EELEC = -2879363.1519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 83814.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644364.2014 EKtot = 488032.8618 EPtot = -2132397.0632 BOND = 20365.9301 ANGLE = 54390.6271 DIHED = 76133.9173 1-4 NB = 25297.7270 1-4 EEL = 341173.1704 VDWAALS = 231303.2169 EELEC = -2881061.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 83815.000 TEMP(K) = 319.52 PRESS = 0.0 Etot = -1644368.1401 EKtot = 488780.0176 EPtot = -2133148.1577 BOND = 20488.0446 ANGLE = 54175.8797 DIHED = 76165.5276 1-4 NB = 25312.2000 1-4 EEL = 341132.0616 VDWAALS = 230649.5032 EELEC = -2881071.3743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 83816.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644369.3118 EKtot = 487703.5115 EPtot = -2132072.8233 BOND = 20536.8904 ANGLE = 53681.1601 DIHED = 76299.9655 1-4 NB = 25296.9314 1-4 EEL = 341248.0566 VDWAALS = 231351.4425 EELEC = -2880487.2698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 83817.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644360.1717 EKtot = 487497.7753 EPtot = -2131857.9470 BOND = 20459.7448 ANGLE = 54401.0052 DIHED = 76239.7912 1-4 NB = 25326.3456 1-4 EEL = 341113.3479 VDWAALS = 230595.4117 EELEC = -2879993.5934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 83818.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644365.0123 EKtot = 488294.7619 EPtot = -2132659.7742 BOND = 20456.8219 ANGLE = 54292.1448 DIHED = 76171.5501 1-4 NB = 25266.7429 1-4 EEL = 341101.0727 VDWAALS = 230413.1654 EELEC = -2880361.2721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 83819.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644362.1700 EKtot = 487922.8030 EPtot = -2132284.9729 BOND = 20473.9531 ANGLE = 54337.7688 DIHED = 76222.0204 1-4 NB = 25290.2892 1-4 EEL = 340920.4726 VDWAALS = 230922.9388 EELEC = -2880452.4158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 83820.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644361.3109 EKtot = 487029.2476 EPtot = -2131390.5585 BOND = 20532.0115 ANGLE = 54218.7477 DIHED = 76428.7046 1-4 NB = 25281.2086 1-4 EEL = 341030.6445 VDWAALS = 229297.2044 EELEC = -2878179.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 83821.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644357.6755 EKtot = 487275.0520 EPtot = -2131632.7275 BOND = 20585.9165 ANGLE = 54263.0180 DIHED = 76229.1345 1-4 NB = 25183.5942 1-4 EEL = 341145.8504 VDWAALS = 230812.5416 EELEC = -2879852.7827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 83822.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644366.9243 EKtot = 488028.6810 EPtot = -2132395.6053 BOND = 20241.9818 ANGLE = 54312.2065 DIHED = 76080.4852 1-4 NB = 25275.8881 1-4 EEL = 341282.9483 VDWAALS = 230229.2268 EELEC = -2879818.3420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 83823.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644363.5126 EKtot = 488127.5219 EPtot = -2132491.0346 BOND = 20372.5610 ANGLE = 54489.6080 DIHED = 76078.1268 1-4 NB = 25293.6581 1-4 EEL = 341032.7027 VDWAALS = 229811.0856 EELEC = -2879568.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 83824.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644362.3677 EKtot = 487865.7751 EPtot = -2132228.1428 BOND = 20357.7649 ANGLE = 54547.9488 DIHED = 76119.5659 1-4 NB = 25342.6773 1-4 EEL = 341007.0865 VDWAALS = 230202.6387 EELEC = -2879805.8249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 83825.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644363.6712 EKtot = 488050.2679 EPtot = -2132413.9391 BOND = 20649.6975 ANGLE = 54052.3518 DIHED = 76190.1909 1-4 NB = 25220.6045 1-4 EEL = 341388.9195 VDWAALS = 231167.6561 EELEC = -2881083.3593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 83826.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644357.3994 EKtot = 486812.5860 EPtot = -2131169.9854 BOND = 20492.0389 ANGLE = 54303.1098 DIHED = 76229.5744 1-4 NB = 25306.1887 1-4 EEL = 341514.5631 VDWAALS = 232136.3641 EELEC = -2881151.8245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 83827.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644362.0121 EKtot = 487907.7119 EPtot = -2132269.7240 BOND = 20307.1270 ANGLE = 54361.1867 DIHED = 76314.5838 1-4 NB = 25233.3504 1-4 EEL = 341253.2982 VDWAALS = 230961.5128 EELEC = -2880700.7830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 83828.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644364.1112 EKtot = 488332.3267 EPtot = -2132696.4379 BOND = 20580.0107 ANGLE = 54366.8547 DIHED = 76145.9781 1-4 NB = 25235.6571 1-4 EEL = 340944.7614 VDWAALS = 230880.7691 EELEC = -2880850.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 83829.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644364.7090 EKtot = 487934.3033 EPtot = -2132299.0122 BOND = 20530.1855 ANGLE = 54479.5678 DIHED = 76232.5015 1-4 NB = 25100.4349 1-4 EEL = 340869.8357 VDWAALS = 231007.5189 EELEC = -2880519.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 83830.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644361.7782 EKtot = 488122.8935 EPtot = -2132484.6717 BOND = 20583.9935 ANGLE = 54398.3837 DIHED = 76142.1707 1-4 NB = 25241.8293 1-4 EEL = 341139.6299 VDWAALS = 229277.3870 EELEC = -2879268.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 83831.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644362.7752 EKtot = 488006.4313 EPtot = -2132369.2065 BOND = 20636.2569 ANGLE = 54439.0146 DIHED = 76295.0169 1-4 NB = 25163.3067 1-4 EEL = 341030.0931 VDWAALS = 229527.1055 EELEC = -2879460.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 83832.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644360.3351 EKtot = 487691.7067 EPtot = -2132052.0418 BOND = 20501.0895 ANGLE = 54273.7318 DIHED = 76047.5355 1-4 NB = 25326.0702 1-4 EEL = 341344.5515 VDWAALS = 230592.7240 EELEC = -2880137.7442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 83833.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644361.8017 EKtot = 488645.6416 EPtot = -2133007.4433 BOND = 20581.4709 ANGLE = 54158.3143 DIHED = 76097.6683 1-4 NB = 25245.4195 1-4 EEL = 341433.2370 VDWAALS = 231454.4214 EELEC = -2881977.9747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 83834.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644361.6604 EKtot = 488184.1406 EPtot = -2132545.8010 BOND = 20410.5036 ANGLE = 54540.1326 DIHED = 76204.0452 1-4 NB = 25248.8082 1-4 EEL = 341434.9294 VDWAALS = 230713.3687 EELEC = -2881097.5888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 83835.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644365.5724 EKtot = 487700.4161 EPtot = -2132065.9884 BOND = 20429.6251 ANGLE = 54135.1489 DIHED = 76312.2786 1-4 NB = 25266.9539 1-4 EEL = 341114.6789 VDWAALS = 230859.4705 EELEC = -2880184.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 83836.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644364.5976 EKtot = 488730.6262 EPtot = -2133095.2239 BOND = 20498.0893 ANGLE = 54272.5990 DIHED = 76208.0039 1-4 NB = 25337.5359 1-4 EEL = 341280.1971 VDWAALS = 230263.9426 EELEC = -2880955.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 83837.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644356.4344 EKtot = 487744.0096 EPtot = -2132100.4440 BOND = 20324.4849 ANGLE = 54223.5658 DIHED = 76145.3815 1-4 NB = 25271.3858 1-4 EEL = 341172.0553 VDWAALS = 230213.2093 EELEC = -2879450.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 83838.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644361.1910 EKtot = 488140.5974 EPtot = -2132501.7885 BOND = 20503.5302 ANGLE = 54311.7065 DIHED = 76094.9731 1-4 NB = 25236.4009 1-4 EEL = 341247.9783 VDWAALS = 230643.2509 EELEC = -2880539.6284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 83839.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644360.4755 EKtot = 487847.5077 EPtot = -2132207.9832 BOND = 20550.6127 ANGLE = 54276.0647 DIHED = 76118.1977 1-4 NB = 25295.0853 1-4 EEL = 341322.9746 VDWAALS = 230563.2607 EELEC = -2880334.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 83840.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644365.5652 EKtot = 488056.5782 EPtot = -2132422.1435 BOND = 20538.6926 ANGLE = 54215.2420 DIHED = 76073.1256 1-4 NB = 25175.2033 1-4 EEL = 341163.7071 VDWAALS = 230488.1315 EELEC = -2880076.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 83841.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644364.9131 EKtot = 488002.8439 EPtot = -2132367.7570 BOND = 20389.6166 ANGLE = 54373.1321 DIHED = 76407.5699 1-4 NB = 25283.7089 1-4 EEL = 341166.5116 VDWAALS = 230049.3462 EELEC = -2880037.6424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 83842.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644365.0061 EKtot = 487965.0220 EPtot = -2132330.0281 BOND = 20537.9143 ANGLE = 54223.5153 DIHED = 76236.5425 1-4 NB = 25216.4434 1-4 EEL = 341031.6655 VDWAALS = 231024.7033 EELEC = -2880600.8124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 83843.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644362.0800 EKtot = 487626.6788 EPtot = -2131988.7589 BOND = 20457.0644 ANGLE = 54398.5872 DIHED = 76171.9145 1-4 NB = 25299.5591 1-4 EEL = 341360.0758 VDWAALS = 229436.6230 EELEC = -2879112.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 83844.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644359.1880 EKtot = 487098.5252 EPtot = -2131457.7132 BOND = 20463.1292 ANGLE = 54192.4058 DIHED = 76282.1489 1-4 NB = 25299.5713 1-4 EEL = 341105.7906 VDWAALS = 229916.3013 EELEC = -2878717.0603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 83845.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644361.5763 EKtot = 487225.9122 EPtot = -2131587.4885 BOND = 20616.7485 ANGLE = 54329.0749 DIHED = 76302.5564 1-4 NB = 25272.7079 1-4 EEL = 341289.9651 VDWAALS = 231034.4219 EELEC = -2880432.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 83846.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644365.1604 EKtot = 488806.4281 EPtot = -2133171.5885 BOND = 20404.3197 ANGLE = 54211.7102 DIHED = 76186.4481 1-4 NB = 25282.6588 1-4 EEL = 341140.4970 VDWAALS = 229934.4560 EELEC = -2880331.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 83847.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644361.5091 EKtot = 488081.4026 EPtot = -2132442.9116 BOND = 20342.8971 ANGLE = 53979.2304 DIHED = 76216.1673 1-4 NB = 25252.0149 1-4 EEL = 341413.5305 VDWAALS = 230598.2926 EELEC = -2880245.0445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 83848.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644357.5548 EKtot = 487869.2367 EPtot = -2132226.7915 BOND = 20425.4371 ANGLE = 54220.9806 DIHED = 76228.3775 1-4 NB = 25193.0391 1-4 EEL = 341201.4013 VDWAALS = 230737.7928 EELEC = -2880233.8199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 83849.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644362.8539 EKtot = 488308.3421 EPtot = -2132671.1959 BOND = 20451.9330 ANGLE = 54182.9669 DIHED = 76245.3722 1-4 NB = 25297.2419 1-4 EEL = 341391.4358 VDWAALS = 229288.4672 EELEC = -2879528.6129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 83850.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644359.4805 EKtot = 487308.8755 EPtot = -2131668.3560 BOND = 20501.9212 ANGLE = 54227.2071 DIHED = 76267.3165 1-4 NB = 25226.4708 1-4 EEL = 340932.3668 VDWAALS = 231916.3144 EELEC = -2880739.9529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 83851.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644362.7888 EKtot = 487158.1842 EPtot = -2131520.9729 BOND = 20370.6479 ANGLE = 54407.3410 DIHED = 76303.0445 1-4 NB = 25186.1664 1-4 EEL = 341222.5331 VDWAALS = 230322.9791 EELEC = -2879333.6849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 83852.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644364.6770 EKtot = 487871.7537 EPtot = -2132236.4307 BOND = 20560.4013 ANGLE = 53989.6086 DIHED = 76082.5923 1-4 NB = 25234.1535 1-4 EEL = 341079.2205 VDWAALS = 230599.9783 EELEC = -2879782.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 83853.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644359.8961 EKtot = 487751.9153 EPtot = -2132111.8114 BOND = 20429.6672 ANGLE = 54238.4030 DIHED = 76062.6984 1-4 NB = 25191.0217 1-4 EEL = 341128.3156 VDWAALS = 230215.5577 EELEC = -2879377.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 83854.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644358.2005 EKtot = 487889.5299 EPtot = -2132247.7304 BOND = 20432.5501 ANGLE = 54335.4421 DIHED = 76049.7205 1-4 NB = 25301.0760 1-4 EEL = 341287.8990 VDWAALS = 230767.5502 EELEC = -2880421.9683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 83855.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644360.3821 EKtot = 488119.2405 EPtot = -2132479.6226 BOND = 20502.1555 ANGLE = 54133.1610 DIHED = 76319.6776 1-4 NB = 25191.2168 1-4 EEL = 340900.5255 VDWAALS = 231237.2115 EELEC = -2880763.5705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 83856.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644364.2664 EKtot = 488034.1479 EPtot = -2132398.4143 BOND = 20440.1335 ANGLE = 54299.1131 DIHED = 76100.0466 1-4 NB = 25269.9783 1-4 EEL = 340997.7673 VDWAALS = 230180.4467 EELEC = -2879685.8997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 83857.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644359.4357 EKtot = 487703.9785 EPtot = -2132063.4142 BOND = 20462.0291 ANGLE = 54354.9729 DIHED = 76335.8410 1-4 NB = 25266.7542 1-4 EEL = 340985.3833 VDWAALS = 230746.7721 EELEC = -2880215.1668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 83858.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644359.6688 EKtot = 488077.4662 EPtot = -2132437.1351 BOND = 20334.6657 ANGLE = 54502.0124 DIHED = 76406.7419 1-4 NB = 25270.1367 1-4 EEL = 341106.0120 VDWAALS = 229005.4403 EELEC = -2879062.1442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 83859.000 TEMP(K) = 318.23 PRESS = 0.0 Etot = -1644357.1165 EKtot = 486805.0949 EPtot = -2131162.2114 BOND = 20618.3558 ANGLE = 54320.2517 DIHED = 76087.9071 1-4 NB = 25303.9979 1-4 EEL = 341400.5663 VDWAALS = 230580.7397 EELEC = -2879474.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 83860.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644361.0348 EKtot = 487308.5494 EPtot = -2131669.5842 BOND = 20546.0686 ANGLE = 54173.5581 DIHED = 76244.5024 1-4 NB = 25369.4477 1-4 EEL = 341141.1423 VDWAALS = 228644.1153 EELEC = -2877788.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 83861.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644360.0476 EKtot = 487778.6535 EPtot = -2132138.7011 BOND = 20549.8574 ANGLE = 54148.1322 DIHED = 76202.1387 1-4 NB = 25386.5640 1-4 EEL = 341328.3786 VDWAALS = 230297.1285 EELEC = -2880050.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 83862.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644356.9342 EKtot = 487692.5800 EPtot = -2132049.5142 BOND = 20562.8336 ANGLE = 54356.1730 DIHED = 76169.0115 1-4 NB = 25248.1436 1-4 EEL = 341055.8986 VDWAALS = 231255.7663 EELEC = -2880697.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 83863.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644366.1786 EKtot = 488220.8625 EPtot = -2132587.0411 BOND = 20410.2743 ANGLE = 54362.2975 DIHED = 76199.5187 1-4 NB = 25295.6706 1-4 EEL = 341194.9888 VDWAALS = 231275.0681 EELEC = -2881324.8591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 83864.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644369.5918 EKtot = 488750.5091 EPtot = -2133120.1009 BOND = 20408.5225 ANGLE = 53930.4207 DIHED = 76206.8569 1-4 NB = 25290.3740 1-4 EEL = 341187.2409 VDWAALS = 230362.0348 EELEC = -2880505.5506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 83865.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644361.1554 EKtot = 487839.7389 EPtot = -2132200.8944 BOND = 20492.0093 ANGLE = 54204.2864 DIHED = 76330.9162 1-4 NB = 25333.8496 1-4 EEL = 341271.3966 VDWAALS = 230125.0830 EELEC = -2879958.4355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 83866.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644360.5658 EKtot = 487665.2320 EPtot = -2132025.7977 BOND = 20437.7827 ANGLE = 54655.9892 DIHED = 76296.5625 1-4 NB = 25320.2465 1-4 EEL = 340980.3711 VDWAALS = 229578.0394 EELEC = -2879294.7893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 83867.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644368.9615 EKtot = 487825.4846 EPtot = -2132194.4461 BOND = 20432.4773 ANGLE = 54200.7925 DIHED = 76170.1163 1-4 NB = 25226.4530 1-4 EEL = 340991.5195 VDWAALS = 230454.7994 EELEC = -2879670.6041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 83868.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644362.8661 EKtot = 487198.6613 EPtot = -2131561.5274 BOND = 20315.1838 ANGLE = 54376.8192 DIHED = 76426.9261 1-4 NB = 25192.0143 1-4 EEL = 341141.8704 VDWAALS = 230896.0593 EELEC = -2879910.4005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 83869.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644364.8018 EKtot = 487842.9763 EPtot = -2132207.7781 BOND = 20470.7555 ANGLE = 54284.8154 DIHED = 76234.2647 1-4 NB = 25329.9854 1-4 EEL = 341275.7977 VDWAALS = 230323.1410 EELEC = -2880126.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 83870.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644366.3860 EKtot = 488531.9387 EPtot = -2132898.3247 BOND = 20601.9785 ANGLE = 54272.9956 DIHED = 76074.2717 1-4 NB = 25260.8196 1-4 EEL = 341063.1365 VDWAALS = 230612.4026 EELEC = -2880783.9291 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 83871.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644368.7101 EKtot = 488160.5090 EPtot = -2132529.2190 BOND = 20468.9565 ANGLE = 54132.8136 DIHED = 76029.7779 1-4 NB = 25301.0491 1-4 EEL = 340996.6053 VDWAALS = 230676.0210 EELEC = -2880134.4424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 83872.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644368.0012 EKtot = 488103.0394 EPtot = -2132471.0405 BOND = 20406.1112 ANGLE = 54272.2229 DIHED = 76237.2570 1-4 NB = 25330.2360 1-4 EEL = 341328.5897 VDWAALS = 231200.1116 EELEC = -2881245.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 83873.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644358.6579 EKtot = 487452.3197 EPtot = -2131810.9775 BOND = 20682.4386 ANGLE = 54356.1462 DIHED = 76201.3686 1-4 NB = 25230.4972 1-4 EEL = 340853.9367 VDWAALS = 231189.3878 EELEC = -2880324.7526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 83874.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644360.6899 EKtot = 487700.0984 EPtot = -2132060.7883 BOND = 20495.8118 ANGLE = 54314.0504 DIHED = 76242.8106 1-4 NB = 25238.6682 1-4 EEL = 341124.5284 VDWAALS = 230597.4639 EELEC = -2880074.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 83875.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644362.2268 EKtot = 487782.0319 EPtot = -2132144.2586 BOND = 20388.3693 ANGLE = 54045.4288 DIHED = 76286.6717 1-4 NB = 25295.4700 1-4 EEL = 341183.6582 VDWAALS = 229477.4409 EELEC = -2878821.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 83876.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644358.3482 EKtot = 487783.2902 EPtot = -2132141.6384 BOND = 20436.6575 ANGLE = 54413.2323 DIHED = 76264.6864 1-4 NB = 25378.3823 1-4 EEL = 341030.3679 VDWAALS = 230378.7851 EELEC = -2880043.7497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 83877.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644362.5142 EKtot = 487871.6477 EPtot = -2132234.1620 BOND = 20301.3200 ANGLE = 54281.2387 DIHED = 76268.7096 1-4 NB = 25377.1988 1-4 EEL = 341440.7986 VDWAALS = 230687.5901 EELEC = -2880591.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 83878.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644361.2325 EKtot = 487111.3324 EPtot = -2131472.5650 BOND = 20626.1998 ANGLE = 54222.2099 DIHED = 76172.4109 1-4 NB = 25318.5802 1-4 EEL = 340793.0437 VDWAALS = 230056.3967 EELEC = -2878661.4062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 83879.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644356.6017 EKtot = 486946.3971 EPtot = -2131302.9988 BOND = 20509.2855 ANGLE = 54290.6013 DIHED = 76300.9038 1-4 NB = 25311.8409 1-4 EEL = 341207.1284 VDWAALS = 230329.8083 EELEC = -2879252.5671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 83880.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644366.4158 EKtot = 488031.5920 EPtot = -2132398.0077 BOND = 20566.5211 ANGLE = 54298.2736 DIHED = 76230.3602 1-4 NB = 25229.3309 1-4 EEL = 341059.2347 VDWAALS = 230699.0523 EELEC = -2880480.7805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 83881.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644366.1437 EKtot = 488502.2779 EPtot = -2132868.4217 BOND = 20445.8940 ANGLE = 54005.9278 DIHED = 76201.9702 1-4 NB = 25340.0264 1-4 EEL = 341331.3260 VDWAALS = 230179.5433 EELEC = -2880373.1094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 83882.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644368.0240 EKtot = 487742.2597 EPtot = -2132110.2838 BOND = 20498.8783 ANGLE = 54284.8681 DIHED = 76236.0682 1-4 NB = 25231.7308 1-4 EEL = 341183.7863 VDWAALS = 229909.7138 EELEC = -2879455.3294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 83883.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644371.0247 EKtot = 487476.6965 EPtot = -2131847.7211 BOND = 20579.4814 ANGLE = 54381.5111 DIHED = 76260.8031 1-4 NB = 25225.1796 1-4 EEL = 341622.3516 VDWAALS = 229261.4444 EELEC = -2879178.4922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 83884.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644367.9340 EKtot = 488230.5335 EPtot = -2132598.4674 BOND = 20442.8715 ANGLE = 54417.0283 DIHED = 76146.7633 1-4 NB = 25326.4089 1-4 EEL = 341314.2278 VDWAALS = 230593.2563 EELEC = -2880839.0235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 83885.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644364.2555 EKtot = 487658.6234 EPtot = -2132022.8789 BOND = 20371.9360 ANGLE = 54376.4293 DIHED = 76218.7353 1-4 NB = 25342.2205 1-4 EEL = 341469.7137 VDWAALS = 230255.6179 EELEC = -2880057.5316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 83886.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644361.3538 EKtot = 487999.5097 EPtot = -2132360.8635 BOND = 20176.7755 ANGLE = 54592.0607 DIHED = 76351.0107 1-4 NB = 25316.0044 1-4 EEL = 341203.5833 VDWAALS = 230848.8272 EELEC = -2880849.1254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 83887.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644361.9964 EKtot = 487962.7182 EPtot = -2132324.7146 BOND = 20686.2138 ANGLE = 54610.8463 DIHED = 76324.6170 1-4 NB = 25287.7701 1-4 EEL = 340789.3109 VDWAALS = 231122.0884 EELEC = -2881145.5612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 83888.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644363.2618 EKtot = 488243.4292 EPtot = -2132606.6910 BOND = 20624.5215 ANGLE = 54488.4389 DIHED = 76142.4748 1-4 NB = 25220.7717 1-4 EEL = 341327.4343 VDWAALS = 230262.9890 EELEC = -2880673.3213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 83889.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644363.1366 EKtot = 488235.5261 EPtot = -2132598.6627 BOND = 20521.4343 ANGLE = 54550.6450 DIHED = 76168.5691 1-4 NB = 25295.3677 1-4 EEL = 341332.0485 VDWAALS = 230877.8819 EELEC = -2881344.6092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 83890.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644363.1900 EKtot = 487912.1046 EPtot = -2132275.2946 BOND = 20572.9543 ANGLE = 54408.7731 DIHED = 76134.3003 1-4 NB = 25206.7306 1-4 EEL = 341433.2091 VDWAALS = 230356.6661 EELEC = -2880387.9281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 83891.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644361.2879 EKtot = 487503.9690 EPtot = -2131865.2570 BOND = 20754.2819 ANGLE = 54442.8028 DIHED = 76198.9203 1-4 NB = 25255.2158 1-4 EEL = 341195.6590 VDWAALS = 228394.7197 EELEC = -2878106.8565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 83892.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644365.0009 EKtot = 488105.5696 EPtot = -2132470.5705 BOND = 20430.6032 ANGLE = 54468.9918 DIHED = 76252.5072 1-4 NB = 25197.7934 1-4 EEL = 341169.1197 VDWAALS = 232441.7856 EELEC = -2882431.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 83893.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644361.4695 EKtot = 487669.2360 EPtot = -2132030.7056 BOND = 20682.5363 ANGLE = 54562.0957 DIHED = 76145.2535 1-4 NB = 25241.2471 1-4 EEL = 340881.7809 VDWAALS = 232198.0468 EELEC = -2881741.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 83894.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644362.0925 EKtot = 488659.4347 EPtot = -2133021.5273 BOND = 20366.9317 ANGLE = 54280.3920 DIHED = 76330.5957 1-4 NB = 25392.9415 1-4 EEL = 341360.0648 VDWAALS = 230213.2289 EELEC = -2880965.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5085E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 83895.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644362.9821 EKtot = 487908.5419 EPtot = -2132271.5240 BOND = 20584.4998 ANGLE = 54195.0507 DIHED = 76259.5760 1-4 NB = 25166.2713 1-4 EEL = 341279.1260 VDWAALS = 229779.0297 EELEC = -2879535.0775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 83896.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644362.6380 EKtot = 488114.9507 EPtot = -2132477.5887 BOND = 20452.2907 ANGLE = 54364.7235 DIHED = 76243.9195 1-4 NB = 25329.2601 1-4 EEL = 341025.2932 VDWAALS = 229996.1588 EELEC = -2879889.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 83897.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644360.3193 EKtot = 487929.7632 EPtot = -2132290.0824 BOND = 20476.0674 ANGLE = 54550.7513 DIHED = 76196.5001 1-4 NB = 25323.7273 1-4 EEL = 341065.2508 VDWAALS = 231236.2012 EELEC = -2881138.5805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 83898.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644358.8226 EKtot = 487333.2105 EPtot = -2131692.0331 BOND = 20485.6298 ANGLE = 54833.9807 DIHED = 76078.9664 1-4 NB = 25328.9746 1-4 EEL = 341387.7538 VDWAALS = 230796.9717 EELEC = -2880604.3100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 83899.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644361.8044 EKtot = 488098.2805 EPtot = -2132460.0849 BOND = 20422.4644 ANGLE = 54477.8299 DIHED = 76292.4862 1-4 NB = 25235.8447 1-4 EEL = 341084.9267 VDWAALS = 230954.2298 EELEC = -2880927.8665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 83900.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644357.4887 EKtot = 487335.6912 EPtot = -2131693.1799 BOND = 20512.3694 ANGLE = 54444.4259 DIHED = 76211.1386 1-4 NB = 25270.1968 1-4 EEL = 341046.3528 VDWAALS = 230869.4957 EELEC = -2880047.1591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 83900.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644367.3899 EKtot = 487849.5633 EPtot = -2132216.9532 BOND = 20470.8379 ANGLE = 54320.5180 DIHED = 76230.1349 1-4 NB = 25268.8368 1-4 EEL = 341223.0619 VDWAALS = 230607.5404 EELEC = -2880337.8831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 83900.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.5475 EKtot = 436.4853 EPtot = 437.8397 BOND = 119.3628 ANGLE = 188.3501 DIHED = 95.4641 1-4 NB = 67.6347 1-4 EEL = 166.4611 VDWAALS = 713.4003 EELEC = 882.3242 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.6634 Ewald error estimate: 0.1801E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11540.65 25.44 | Nonbond 31747.92 69.99 | Bond 11.81 0.03 | Angle 95.30 0.21 | Dihedral 387.57 0.85 | Shake 790.99 1.74 | RunMD 783.95 1.73 | Other 0.63 0.00 | ------------------------------ | Total 45358.81 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4153.86 9.16 | Build List 1408.34 3.10 | --------------------------------- | Total 5562.20 12.26 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16445.72 36.26 | Exclude Masked 445.78 0.98 | Other 1493.82 3.29 | --------------------------------- | Total 18385.32 40.53 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 521.03 1.15 | Grid Charges 544.54 1.20 | Scalar Sum 1975.74 4.36 | Gradient Sum 820.30 1.81 | FFT 3710.71 8.18 | --------------------------------- | Total 7572.31 16.69 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.59 0.46 | Image Reassign 18.35 0.04 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 227.70 0.50 | Master Setup CPU time: 5.95 seconds | Master NonSetup CPU time: 47283.70 seconds | Master Total CPU time: 47289.65 seconds 13.14 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47392 seconds | Master Total wall time: 47399 seconds 13.17 hours