------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/08/2009 at 19:24:18 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod43.out | INPCRD: 116_1XCK_apo_temp350_prod42.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod43.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod43.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 = 72600.000 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) = 72601.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526917.6987 EKtot = 532892.4236 EPtot = -2059810.1223 BOND = 22260.0898 ANGLE = 58465.2866 DIHED = 77347.3733 1-4 NB = 25634.7495 1-4 EEL = 341298.6996 VDWAALS = 217599.1246 EELEC = -2802415.4457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 72602.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526924.0429 EKtot = 533076.8413 EPtot = -2060000.8843 BOND = 22293.1295 ANGLE = 58321.6316 DIHED = 77435.9789 1-4 NB = 25679.8432 1-4 EEL = 340986.9040 VDWAALS = 216808.3640 EELEC = -2801526.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 72603.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526924.8967 EKtot = 533195.0043 EPtot = -2060119.9010 BOND = 22050.7835 ANGLE = 58542.8637 DIHED = 77552.1911 1-4 NB = 25673.6852 1-4 EEL = 341299.5957 VDWAALS = 217354.6381 EELEC = -2802593.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 72604.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526922.3679 EKtot = 533117.3885 EPtot = -2060039.7564 BOND = 22280.4442 ANGLE = 58213.2917 DIHED = 77285.9820 1-4 NB = 25694.8062 1-4 EEL = 341328.0922 VDWAALS = 217254.5923 EELEC = -2802096.9650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 72605.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526928.8473 EKtot = 533089.8299 EPtot = -2060018.6772 BOND = 21879.0272 ANGLE = 58492.8412 DIHED = 77372.3302 1-4 NB = 25667.2341 1-4 EEL = 340916.6825 VDWAALS = 218051.6161 EELEC = -2802398.4084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 72606.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526918.7750 EKtot = 532170.0802 EPtot = -2059088.8552 BOND = 22240.1748 ANGLE = 58571.7470 DIHED = 77413.1332 1-4 NB = 25587.2091 1-4 EEL = 340988.0092 VDWAALS = 218151.7710 EELEC = -2802040.8995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 72607.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526919.1097 EKtot = 532591.7962 EPtot = -2059510.9059 BOND = 21897.9596 ANGLE = 58506.9389 DIHED = 77371.8235 1-4 NB = 25742.1954 1-4 EEL = 341339.9417 VDWAALS = 216640.4138 EELEC = -2801010.1788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 72608.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526921.2619 EKtot = 533130.3030 EPtot = -2060051.5649 BOND = 22084.6491 ANGLE = 58451.6799 DIHED = 77407.0286 1-4 NB = 25615.9893 1-4 EEL = 341232.5266 VDWAALS = 217140.7884 EELEC = -2801984.2269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 72609.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526922.4365 EKtot = 532810.2600 EPtot = -2059732.6965 BOND = 22104.1132 ANGLE = 58461.4436 DIHED = 77166.5735 1-4 NB = 25689.8182 1-4 EEL = 341137.1586 VDWAALS = 217715.0331 EELEC = -2802006.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 72610.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526920.3960 EKtot = 532682.4519 EPtot = -2059602.8479 BOND = 22038.4598 ANGLE = 58535.6060 DIHED = 77202.9952 1-4 NB = 25731.6238 1-4 EEL = 341140.5199 VDWAALS = 217641.9432 EELEC = -2801893.9958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 72611.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526923.9524 EKtot = 533380.1553 EPtot = -2060304.1076 BOND = 21990.8241 ANGLE = 58393.7590 DIHED = 77537.1809 1-4 NB = 25675.2392 1-4 EEL = 341180.1563 VDWAALS = 216164.0447 EELEC = -2801245.3118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 72612.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526922.3291 EKtot = 533916.8981 EPtot = -2060839.2272 BOND = 21892.5733 ANGLE = 58646.9363 DIHED = 77418.0591 1-4 NB = 25658.6644 1-4 EEL = 341160.0446 VDWAALS = 218511.8841 EELEC = -2804127.3890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 72613.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526916.8825 EKtot = 532912.2201 EPtot = -2059829.1025 BOND = 21952.3156 ANGLE = 58545.7737 DIHED = 77399.9903 1-4 NB = 25640.6761 1-4 EEL = 341137.5984 VDWAALS = 217337.3181 EELEC = -2801842.7747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 72614.000 TEMP(K) = 349.30 PRESS = 0.0 Etot = -1526922.9065 EKtot = 534328.0436 EPtot = -2061250.9502 BOND = 22046.1695 ANGLE = 58590.9355 DIHED = 77327.4621 1-4 NB = 25529.8596 1-4 EEL = 340337.8408 VDWAALS = 216734.3803 EELEC = -2801817.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 72615.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1526918.7344 EKtot = 531927.0490 EPtot = -2058845.7835 BOND = 22312.1727 ANGLE = 58225.0154 DIHED = 77390.9840 1-4 NB = 25591.6314 1-4 EEL = 341076.1611 VDWAALS = 217806.5138 EELEC = -2801248.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 72616.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526915.2168 EKtot = 532978.7364 EPtot = -2059893.9532 BOND = 22027.4655 ANGLE = 58694.2190 DIHED = 77477.8947 1-4 NB = 25636.9220 1-4 EEL = 340993.1167 VDWAALS = 216891.7507 EELEC = -2801615.3218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 72617.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526919.8957 EKtot = 532309.5018 EPtot = -2059229.3975 BOND = 21917.7463 ANGLE = 58674.4595 DIHED = 77400.9089 1-4 NB = 25733.6424 1-4 EEL = 341240.8884 VDWAALS = 217998.2255 EELEC = -2802195.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 72618.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526922.6294 EKtot = 533277.1516 EPtot = -2060199.7810 BOND = 22347.4106 ANGLE = 58559.4711 DIHED = 77298.5338 1-4 NB = 25624.6115 1-4 EEL = 341254.7024 VDWAALS = 217053.8751 EELEC = -2802338.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 72619.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526923.0339 EKtot = 532630.4574 EPtot = -2059553.4914 BOND = 21980.1481 ANGLE = 58845.9841 DIHED = 77492.5945 1-4 NB = 25599.4717 1-4 EEL = 341145.1972 VDWAALS = 216532.7694 EELEC = -2801149.6563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 72620.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526923.7671 EKtot = 533530.6051 EPtot = -2060454.3722 BOND = 22193.9465 ANGLE = 58360.4472 DIHED = 77214.8977 1-4 NB = 25732.0397 1-4 EEL = 341235.6646 VDWAALS = 217828.0659 EELEC = -2803019.4339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 72621.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526913.9374 EKtot = 533345.5560 EPtot = -2060259.4934 BOND = 22221.9510 ANGLE = 58799.4470 DIHED = 77243.3266 1-4 NB = 25733.0330 1-4 EEL = 340961.7206 VDWAALS = 218568.3897 EELEC = -2803787.3611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 72622.000 TEMP(K) = 347.59 PRESS = 0.0 Etot = -1526914.2926 EKtot = 531714.7664 EPtot = -2058629.0590 BOND = 22048.4433 ANGLE = 58886.8087 DIHED = 77241.9466 1-4 NB = 25549.7374 1-4 EEL = 340867.7755 VDWAALS = 217094.2547 EELEC = -2800318.0252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 72623.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526918.4872 EKtot = 533068.4139 EPtot = -2059986.9012 BOND = 21943.4151 ANGLE = 58801.9963 DIHED = 77486.7105 1-4 NB = 25647.5196 1-4 EEL = 341151.8196 VDWAALS = 216939.1715 EELEC = -2801957.5336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 72624.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526908.5159 EKtot = 532589.2976 EPtot = -2059497.8135 BOND = 22149.7708 ANGLE = 58843.9738 DIHED = 77390.6276 1-4 NB = 25677.4203 1-4 EEL = 341002.7958 VDWAALS = 216639.1933 EELEC = -2801201.5951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5128E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 72625.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526917.2420 EKtot = 533389.7949 EPtot = -2060307.0369 BOND = 22090.3404 ANGLE = 58551.9436 DIHED = 77444.2698 1-4 NB = 25773.3922 1-4 EEL = 340974.2611 VDWAALS = 217023.1701 EELEC = -2802164.4141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 72626.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526914.0523 EKtot = 533027.5833 EPtot = -2059941.6356 BOND = 22143.9436 ANGLE = 58672.8025 DIHED = 77629.9219 1-4 NB = 25598.8477 1-4 EEL = 340868.3507 VDWAALS = 216780.9872 EELEC = -2801636.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 72627.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526912.6509 EKtot = 532169.5620 EPtot = -2059082.2129 BOND = 22132.2691 ANGLE = 58647.0782 DIHED = 77451.9860 1-4 NB = 25757.5892 1-4 EEL = 341033.8835 VDWAALS = 217092.6106 EELEC = -2801197.6295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 72628.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526913.7590 EKtot = 532440.2066 EPtot = -2059353.9656 BOND = 21984.2736 ANGLE = 58772.2309 DIHED = 77417.7735 1-4 NB = 25650.2189 1-4 EEL = 341178.5724 VDWAALS = 217033.2088 EELEC = -2801390.2437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 72629.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526911.4319 EKtot = 532133.7268 EPtot = -2059045.1588 BOND = 22031.1825 ANGLE = 58663.7105 DIHED = 77273.3855 1-4 NB = 25696.2720 1-4 EEL = 341214.4195 VDWAALS = 217855.4250 EELEC = -2801779.5538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 72630.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526911.8467 EKtot = 532886.3731 EPtot = -2059798.2198 BOND = 21945.4193 ANGLE = 58891.4256 DIHED = 77485.5082 1-4 NB = 25619.4751 1-4 EEL = 340988.9789 VDWAALS = 217332.5747 EELEC = -2802061.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 72631.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526915.0693 EKtot = 533190.8197 EPtot = -2060105.8890 BOND = 22206.5455 ANGLE = 58636.5702 DIHED = 77483.0689 1-4 NB = 25576.9751 1-4 EEL = 341095.1794 VDWAALS = 216980.0821 EELEC = -2802084.3102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 72632.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526911.6760 EKtot = 532611.5739 EPtot = -2059523.2499 BOND = 21933.1002 ANGLE = 58383.7320 DIHED = 77385.3964 1-4 NB = 25760.7551 1-4 EEL = 341266.5197 VDWAALS = 217515.8792 EELEC = -2801768.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 72633.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526918.5641 EKtot = 532813.3553 EPtot = -2059731.9194 BOND = 22053.5727 ANGLE = 58445.9046 DIHED = 77259.1011 1-4 NB = 25677.5099 1-4 EEL = 341312.3432 VDWAALS = 216985.0813 EELEC = -2801465.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 72634.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526916.6606 EKtot = 533802.8327 EPtot = -2060719.4933 BOND = 22072.3180 ANGLE = 58596.6994 DIHED = 77560.8302 1-4 NB = 25621.9398 1-4 EEL = 341091.2865 VDWAALS = 217115.4079 EELEC = -2802777.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 72635.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526923.3465 EKtot = 532405.2618 EPtot = -2059328.6083 BOND = 22058.3156 ANGLE = 58591.5740 DIHED = 77405.3587 1-4 NB = 25777.7226 1-4 EEL = 341234.8984 VDWAALS = 217156.8579 EELEC = -2801553.3355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 72636.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526919.1843 EKtot = 533212.8020 EPtot = -2060131.9863 BOND = 22141.7174 ANGLE = 58477.7779 DIHED = 77408.3431 1-4 NB = 25675.3888 1-4 EEL = 341083.6306 VDWAALS = 215778.0089 EELEC = -2800696.8530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 72637.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526916.8314 EKtot = 532727.6882 EPtot = -2059644.5197 BOND = 22142.1545 ANGLE = 58402.7715 DIHED = 77214.0409 1-4 NB = 25583.3358 1-4 EEL = 341126.9943 VDWAALS = 218749.0203 EELEC = -2802862.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 72638.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526918.7067 EKtot = 532675.8789 EPtot = -2059594.5855 BOND = 22208.9718 ANGLE = 58385.1086 DIHED = 77431.8539 1-4 NB = 25735.4142 1-4 EEL = 341120.2999 VDWAALS = 217032.3410 EELEC = -2801508.5751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 72639.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526916.5905 EKtot = 533432.1087 EPtot = -2060348.6992 BOND = 21959.5896 ANGLE = 58728.3244 DIHED = 77318.4040 1-4 NB = 25604.1371 1-4 EEL = 341173.0564 VDWAALS = 216029.2792 EELEC = -2801161.4899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 72640.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526917.5325 EKtot = 532726.8661 EPtot = -2059644.3986 BOND = 21944.4118 ANGLE = 58336.4878 DIHED = 77331.4361 1-4 NB = 25661.7200 1-4 EEL = 341489.5622 VDWAALS = 216762.3937 EELEC = -2801170.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 72641.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526914.3937 EKtot = 533181.9296 EPtot = -2060096.3233 BOND = 22027.1651 ANGLE = 58596.2675 DIHED = 77116.0860 1-4 NB = 25785.9770 1-4 EEL = 341241.8213 VDWAALS = 216893.4202 EELEC = -2801757.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 72642.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526909.4044 EKtot = 533081.1285 EPtot = -2059990.5329 BOND = 22122.9566 ANGLE = 58805.2188 DIHED = 77286.7743 1-4 NB = 25575.1821 1-4 EEL = 340901.8181 VDWAALS = 216943.4692 EELEC = -2801625.9519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 72643.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526913.6919 EKtot = 532308.0723 EPtot = -2059221.7642 BOND = 21811.8905 ANGLE = 58529.1461 DIHED = 77505.3497 1-4 NB = 25773.2408 1-4 EEL = 341545.7483 VDWAALS = 217029.6539 EELEC = -2801416.7935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 72644.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526918.8575 EKtot = 533131.0035 EPtot = -2060049.8609 BOND = 21949.4805 ANGLE = 58637.5059 DIHED = 77470.7008 1-4 NB = 25805.7201 1-4 EEL = 341198.1485 VDWAALS = 218045.1940 EELEC = -2803156.6107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 72645.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526918.4200 EKtot = 532490.2576 EPtot = -2059408.6776 BOND = 21831.2296 ANGLE = 58461.9085 DIHED = 77263.0820 1-4 NB = 25802.7448 1-4 EEL = 341287.1812 VDWAALS = 218010.9173 EELEC = -2802065.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 72646.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526919.1121 EKtot = 533992.5382 EPtot = -2060911.6504 BOND = 21877.5618 ANGLE = 58485.2396 DIHED = 77522.9334 1-4 NB = 25696.5052 1-4 EEL = 340929.1930 VDWAALS = 216339.7882 EELEC = -2801762.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 72647.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526915.1309 EKtot = 532441.2553 EPtot = -2059356.3862 BOND = 21972.3894 ANGLE = 58528.0582 DIHED = 77350.3599 1-4 NB = 25746.1624 1-4 EEL = 341282.1043 VDWAALS = 219013.0515 EELEC = -2803248.5120 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 72648.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526911.9001 EKtot = 532096.0807 EPtot = -2059007.9808 BOND = 22086.4577 ANGLE = 58453.5348 DIHED = 77484.0322 1-4 NB = 25836.1372 1-4 EEL = 341333.6075 VDWAALS = 216353.5156 EELEC = -2800555.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 72649.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526909.2490 EKtot = 532138.7908 EPtot = -2059048.0398 BOND = 21901.5733 ANGLE = 58529.4106 DIHED = 77449.5160 1-4 NB = 25689.5206 1-4 EEL = 341102.7643 VDWAALS = 216643.9403 EELEC = -2800364.7649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 72650.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526911.9008 EKtot = 533385.5032 EPtot = -2060297.4040 BOND = 22047.4646 ANGLE = 58529.6388 DIHED = 77377.7308 1-4 NB = 25640.7679 1-4 EEL = 341089.5060 VDWAALS = 217634.2622 EELEC = -2802616.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 72651.000 TEMP(K) = 347.53 PRESS = 0.0 Etot = -1526909.7522 EKtot = 531633.7783 EPtot = -2058543.5305 BOND = 22329.0722 ANGLE = 58430.7589 DIHED = 77333.4521 1-4 NB = 25517.9226 1-4 EEL = 340767.8693 VDWAALS = 216943.3721 EELEC = -2799865.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 72652.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526913.2563 EKtot = 533613.8174 EPtot = -2060527.0737 BOND = 22166.9389 ANGLE = 58478.5537 DIHED = 77437.6003 1-4 NB = 25628.5995 1-4 EEL = 341256.8164 VDWAALS = 217325.9473 EELEC = -2802821.5297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 72653.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526914.5063 EKtot = 532682.6201 EPtot = -2059597.1264 BOND = 22259.4380 ANGLE = 58455.8186 DIHED = 77274.7890 1-4 NB = 25699.0541 1-4 EEL = 341242.4115 VDWAALS = 216694.9992 EELEC = -2801223.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 72654.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526913.8615 EKtot = 532817.0374 EPtot = -2059730.8989 BOND = 22112.2740 ANGLE = 58671.7536 DIHED = 77367.6857 1-4 NB = 25745.3625 1-4 EEL = 341192.3151 VDWAALS = 217421.8824 EELEC = -2802242.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 72655.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526914.8558 EKtot = 532040.3850 EPtot = -2058955.2407 BOND = 21909.3113 ANGLE = 58921.3854 DIHED = 77467.6171 1-4 NB = 25764.2329 1-4 EEL = 341252.5718 VDWAALS = 217403.9740 EELEC = -2801674.3333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 72656.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526909.2301 EKtot = 532611.1085 EPtot = -2059520.3386 BOND = 22112.6609 ANGLE = 58431.1907 DIHED = 77248.5680 1-4 NB = 25733.1780 1-4 EEL = 341411.0843 VDWAALS = 215482.4108 EELEC = -2799939.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 72657.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526923.2155 EKtot = 533395.0056 EPtot = -2060318.2211 BOND = 22104.4986 ANGLE = 58246.4326 DIHED = 77325.2143 1-4 NB = 25726.8839 1-4 EEL = 341183.3411 VDWAALS = 217254.2037 EELEC = -2802158.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4589E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 72658.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526916.6801 EKtot = 532814.5845 EPtot = -2059731.2646 BOND = 22194.2198 ANGLE = 58832.2582 DIHED = 77266.5765 1-4 NB = 25601.0286 1-4 EEL = 341208.3532 VDWAALS = 217719.8507 EELEC = -2802553.5515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 72659.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526918.4893 EKtot = 533474.1436 EPtot = -2060392.6330 BOND = 22099.5968 ANGLE = 58389.6725 DIHED = 77257.2231 1-4 NB = 25672.6827 1-4 EEL = 341222.3047 VDWAALS = 217250.2316 EELEC = -2802284.3444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 72660.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526915.6075 EKtot = 532619.5304 EPtot = -2059535.1380 BOND = 21968.2854 ANGLE = 58656.6689 DIHED = 77419.6690 1-4 NB = 25794.7818 1-4 EEL = 341014.0959 VDWAALS = 217163.6857 EELEC = -2801552.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 72661.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526909.8782 EKtot = 532708.7951 EPtot = -2059618.6733 BOND = 22085.0151 ANGLE = 58671.4155 DIHED = 77397.4979 1-4 NB = 25522.3933 1-4 EEL = 340871.2824 VDWAALS = 217462.8242 EELEC = -2801629.1017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 72662.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526915.9767 EKtot = 533799.5934 EPtot = -2060715.5701 BOND = 21916.6930 ANGLE = 58502.8913 DIHED = 77072.6929 1-4 NB = 25821.7409 1-4 EEL = 341295.0465 VDWAALS = 218357.5644 EELEC = -2803682.1992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 72663.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526916.0878 EKtot = 533023.7394 EPtot = -2059939.8272 BOND = 22003.7457 ANGLE = 58268.5265 DIHED = 77606.3832 1-4 NB = 25841.4314 1-4 EEL = 341406.6641 VDWAALS = 217309.8178 EELEC = -2802376.3959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 72664.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526909.0704 EKtot = 532581.6161 EPtot = -2059490.6865 BOND = 21803.2437 ANGLE = 59010.2777 DIHED = 77323.4522 1-4 NB = 25626.7355 1-4 EEL = 340729.6813 VDWAALS = 217813.2491 EELEC = -2801797.3261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 72665.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526913.5166 EKtot = 533564.6293 EPtot = -2060478.1460 BOND = 21790.9941 ANGLE = 58521.1356 DIHED = 77420.0125 1-4 NB = 25827.4501 1-4 EEL = 341059.8938 VDWAALS = 216681.8348 EELEC = -2801779.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 72666.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526913.5730 EKtot = 532867.1527 EPtot = -2059780.7257 BOND = 21988.9520 ANGLE = 58456.0376 DIHED = 77328.7197 1-4 NB = 25766.9991 1-4 EEL = 341270.8794 VDWAALS = 216456.4265 EELEC = -2801048.7400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 72667.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526920.7315 EKtot = 533275.4735 EPtot = -2060196.2050 BOND = 21872.8650 ANGLE = 58456.5368 DIHED = 77264.7242 1-4 NB = 25638.9912 1-4 EEL = 341065.4028 VDWAALS = 217734.2707 EELEC = -2802228.9956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 72668.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526912.9023 EKtot = 532811.0690 EPtot = -2059723.9713 BOND = 21874.1627 ANGLE = 58258.2855 DIHED = 77407.0481 1-4 NB = 25755.0653 1-4 EEL = 340948.4354 VDWAALS = 216438.9065 EELEC = -2800405.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 72669.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526912.2604 EKtot = 532890.6475 EPtot = -2059802.9080 BOND = 21908.6277 ANGLE = 58789.8428 DIHED = 77411.1375 1-4 NB = 25456.0068 1-4 EEL = 341122.6680 VDWAALS = 217701.8170 EELEC = -2802193.0078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 72670.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526916.1898 EKtot = 532832.5586 EPtot = -2059748.7485 BOND = 21872.3314 ANGLE = 57931.4295 DIHED = 77264.3424 1-4 NB = 25782.0930 1-4 EEL = 341358.2259 VDWAALS = 216948.8583 EELEC = -2800906.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 72671.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526911.2742 EKtot = 533255.7377 EPtot = -2060167.0119 BOND = 21909.3991 ANGLE = 58468.3485 DIHED = 77239.2035 1-4 NB = 25625.1878 1-4 EEL = 341274.5125 VDWAALS = 217093.9289 EELEC = -2801777.5922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 72672.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526907.6056 EKtot = 533026.2391 EPtot = -2059933.8447 BOND = 22039.4219 ANGLE = 58409.8095 DIHED = 77217.1607 1-4 NB = 25863.9802 1-4 EEL = 341206.1011 VDWAALS = 219331.7628 EELEC = -2804002.0809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 72673.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526911.4752 EKtot = 533437.2465 EPtot = -2060348.7217 BOND = 22048.8073 ANGLE = 58079.8690 DIHED = 77339.2346 1-4 NB = 25686.1916 1-4 EEL = 341267.3231 VDWAALS = 216184.5340 EELEC = -2800954.6813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 72674.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526910.6551 EKtot = 532102.3901 EPtot = -2059013.0452 BOND = 21956.1254 ANGLE = 58304.1733 DIHED = 77292.7030 1-4 NB = 25646.3910 1-4 EEL = 341305.0284 VDWAALS = 216643.7888 EELEC = -2800161.2552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 72675.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526908.0362 EKtot = 533059.1537 EPtot = -2059967.1899 BOND = 22082.7992 ANGLE = 58308.7960 DIHED = 77286.4600 1-4 NB = 25618.9632 1-4 EEL = 341382.5999 VDWAALS = 217508.3564 EELEC = -2802155.1647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 72676.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526915.2770 EKtot = 533213.0361 EPtot = -2060128.3131 BOND = 22219.8905 ANGLE = 58118.7368 DIHED = 77308.8045 1-4 NB = 25694.5860 1-4 EEL = 341204.9357 VDWAALS = 216077.2925 EELEC = -2800752.5590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 72677.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526912.2001 EKtot = 532822.5237 EPtot = -2059734.7238 BOND = 22141.1260 ANGLE = 58357.9074 DIHED = 77272.8112 1-4 NB = 25681.3183 1-4 EEL = 341011.8651 VDWAALS = 217012.9365 EELEC = -2801212.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 72678.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526917.0814 EKtot = 532647.9571 EPtot = -2059565.0384 BOND = 21817.0647 ANGLE = 58357.7104 DIHED = 77527.5884 1-4 NB = 25646.7114 1-4 EEL = 341267.0886 VDWAALS = 217892.5730 EELEC = -2802073.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 72679.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526913.6768 EKtot = 532836.3559 EPtot = -2059750.0327 BOND = 22104.6749 ANGLE = 58558.1817 DIHED = 77403.7546 1-4 NB = 25640.2508 1-4 EEL = 340945.6418 VDWAALS = 216938.4693 EELEC = -2801341.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 72680.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526916.5785 EKtot = 533153.0590 EPtot = -2060069.6376 BOND = 22040.9590 ANGLE = 58308.4894 DIHED = 77430.1114 1-4 NB = 25529.6879 1-4 EEL = 341233.9879 VDWAALS = 218215.6995 EELEC = -2802828.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 72681.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526915.8148 EKtot = 533337.6530 EPtot = -2060253.4678 BOND = 22013.8944 ANGLE = 58506.8238 DIHED = 77338.3553 1-4 NB = 25702.0417 1-4 EEL = 341468.8538 VDWAALS = 216659.8915 EELEC = -2801943.3283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 72682.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526915.4641 EKtot = 532332.0210 EPtot = -2059247.4851 BOND = 22342.9804 ANGLE = 58241.9671 DIHED = 77380.1113 1-4 NB = 25763.8067 1-4 EEL = 341359.2445 VDWAALS = 217153.3773 EELEC = -2801488.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 72683.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526913.7600 EKtot = 532680.8194 EPtot = -2059594.5794 BOND = 22017.1189 ANGLE = 58740.8518 DIHED = 77373.2464 1-4 NB = 25622.0404 1-4 EEL = 341398.2643 VDWAALS = 217435.7295 EELEC = -2802181.8307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 72684.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526911.1025 EKtot = 532591.6849 EPtot = -2059502.7874 BOND = 22143.3740 ANGLE = 58662.8409 DIHED = 77349.5343 1-4 NB = 25552.6686 1-4 EEL = 341288.0914 VDWAALS = 217340.7482 EELEC = -2801840.0447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 72685.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526917.3002 EKtot = 533266.2253 EPtot = -2060183.5255 BOND = 21963.1583 ANGLE = 58650.0472 DIHED = 77439.9212 1-4 NB = 25617.2104 1-4 EEL = 341187.1193 VDWAALS = 218446.2197 EELEC = -2803487.2015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 72686.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526911.5306 EKtot = 533021.7576 EPtot = -2059933.2882 BOND = 22227.1631 ANGLE = 58605.8666 DIHED = 77412.5023 1-4 NB = 25611.9454 1-4 EEL = 341177.8927 VDWAALS = 217505.2208 EELEC = -2802473.8790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 72687.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526919.2438 EKtot = 533808.7334 EPtot = -2060727.9772 BOND = 22148.7930 ANGLE = 58470.8267 DIHED = 77354.2379 1-4 NB = 25599.6114 1-4 EEL = 341384.1978 VDWAALS = 217438.5853 EELEC = -2803124.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 72688.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526920.1464 EKtot = 533098.4421 EPtot = -2060018.5885 BOND = 22246.2595 ANGLE = 58552.0863 DIHED = 77446.7989 1-4 NB = 25446.5234 1-4 EEL = 340718.4163 VDWAALS = 217196.6209 EELEC = -2801625.2937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 72689.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526916.9397 EKtot = 532818.3669 EPtot = -2059735.3066 BOND = 21956.7203 ANGLE = 58664.8432 DIHED = 77589.5328 1-4 NB = 25729.1243 1-4 EEL = 341399.7250 VDWAALS = 218421.3907 EELEC = -2803496.6429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 72690.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526916.1616 EKtot = 533325.7639 EPtot = -2060241.9255 BOND = 21987.6214 ANGLE = 58435.2696 DIHED = 77409.7306 1-4 NB = 25748.1756 1-4 EEL = 341445.7167 VDWAALS = 217183.8322 EELEC = -2802452.2715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 72691.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526911.6207 EKtot = 532868.5401 EPtot = -2059780.1608 BOND = 22119.0450 ANGLE = 58638.6340 DIHED = 77212.1111 1-4 NB = 25637.4579 1-4 EEL = 341484.3195 VDWAALS = 218372.1672 EELEC = -2803243.8955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 72692.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526913.9143 EKtot = 533356.2528 EPtot = -2060270.1671 BOND = 21955.9638 ANGLE = 58469.8272 DIHED = 77308.2694 1-4 NB = 25572.0096 1-4 EEL = 341249.1639 VDWAALS = 217178.6752 EELEC = -2802004.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 72693.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1526909.6530 EKtot = 531913.2365 EPtot = -2058822.8895 BOND = 22120.6596 ANGLE = 58640.7246 DIHED = 77314.6661 1-4 NB = 25726.0409 1-4 EEL = 341202.9314 VDWAALS = 217791.4666 EELEC = -2801619.3785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 72694.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526916.1266 EKtot = 533250.7025 EPtot = -2060166.8291 BOND = 22044.9485 ANGLE = 58524.1653 DIHED = 77515.6690 1-4 NB = 25709.8340 1-4 EEL = 341172.6704 VDWAALS = 215991.0896 EELEC = -2801125.2059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 72695.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526912.3905 EKtot = 532481.6743 EPtot = -2059394.0648 BOND = 22089.8620 ANGLE = 58642.2921 DIHED = 77446.2530 1-4 NB = 25587.9178 1-4 EEL = 341457.5256 VDWAALS = 217457.5537 EELEC = -2802075.4690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 72696.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526915.1475 EKtot = 532913.8324 EPtot = -2059828.9799 BOND = 21918.7623 ANGLE = 58409.9738 DIHED = 77285.9194 1-4 NB = 25641.8284 1-4 EEL = 341512.3400 VDWAALS = 217227.1106 EELEC = -2801824.9142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 72697.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526910.8017 EKtot = 533030.8616 EPtot = -2059941.6633 BOND = 22034.1812 ANGLE = 58411.6806 DIHED = 77281.2169 1-4 NB = 25578.4075 1-4 EEL = 341329.9223 VDWAALS = 217371.0806 EELEC = -2801948.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 72698.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526908.6127 EKtot = 533268.1650 EPtot = -2060176.7777 BOND = 22302.9787 ANGLE = 58236.7553 DIHED = 77148.9888 1-4 NB = 25743.9484 1-4 EEL = 341353.8689 VDWAALS = 217237.6711 EELEC = -2802200.9889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 72699.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526908.3281 EKtot = 532569.7251 EPtot = -2059478.0531 BOND = 21865.4169 ANGLE = 58892.2417 DIHED = 77368.4471 1-4 NB = 25649.4970 1-4 EEL = 341002.4655 VDWAALS = 217722.8081 EELEC = -2801978.9295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 72700.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526915.7006 EKtot = 532945.1777 EPtot = -2059860.8783 BOND = 21958.9316 ANGLE = 58599.4491 DIHED = 77332.3653 1-4 NB = 25661.0919 1-4 EEL = 341282.0076 VDWAALS = 216215.2822 EELEC = -2800910.0059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 72701.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526913.6122 EKtot = 532354.0321 EPtot = -2059267.6442 BOND = 22073.5445 ANGLE = 58747.9889 DIHED = 77492.2911 1-4 NB = 25504.1863 1-4 EEL = 341095.3072 VDWAALS = 217213.8771 EELEC = -2801394.8393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 72702.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526910.3534 EKtot = 532390.6659 EPtot = -2059301.0193 BOND = 22116.7643 ANGLE = 58627.5823 DIHED = 77263.4800 1-4 NB = 25729.8286 1-4 EEL = 341041.0441 VDWAALS = 217229.8667 EELEC = -2801309.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 72703.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526918.0153 EKtot = 533223.2893 EPtot = -2060141.3046 BOND = 21914.4768 ANGLE = 58460.6113 DIHED = 77369.0892 1-4 NB = 25727.6309 1-4 EEL = 341394.5723 VDWAALS = 217323.9636 EELEC = -2802331.6488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 72704.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526916.4147 EKtot = 533075.9032 EPtot = -2059992.3180 BOND = 21837.6016 ANGLE = 58481.8055 DIHED = 77393.8771 1-4 NB = 25655.9279 1-4 EEL = 341095.5717 VDWAALS = 217076.1430 EELEC = -2801533.2448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 72705.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526916.5508 EKtot = 533158.2131 EPtot = -2060074.7640 BOND = 21922.8218 ANGLE = 58435.7530 DIHED = 77444.9788 1-4 NB = 25658.4422 1-4 EEL = 341286.6788 VDWAALS = 216936.8284 EELEC = -2801760.2669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 72706.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526914.5780 EKtot = 533377.8333 EPtot = -2060292.4113 BOND = 22129.2782 ANGLE = 58536.6333 DIHED = 77291.3153 1-4 NB = 25540.2489 1-4 EEL = 341057.6320 VDWAALS = 217784.4980 EELEC = -2802632.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5042E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 72707.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526913.5306 EKtot = 532539.6498 EPtot = -2059453.1803 BOND = 22071.2135 ANGLE = 58491.8568 DIHED = 77391.5608 1-4 NB = 25709.7054 1-4 EEL = 341011.2741 VDWAALS = 216954.5448 EELEC = -2801083.3358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 72708.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526919.2858 EKtot = 532973.4207 EPtot = -2059892.7065 BOND = 22171.4836 ANGLE = 58453.3912 DIHED = 77334.2855 1-4 NB = 25726.5803 1-4 EEL = 341293.0884 VDWAALS = 217098.2038 EELEC = -2801969.7392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 72709.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526912.8388 EKtot = 533081.8894 EPtot = -2059994.7282 BOND = 22324.9030 ANGLE = 58320.8834 DIHED = 77505.8165 1-4 NB = 25570.2236 1-4 EEL = 341269.0786 VDWAALS = 217186.8412 EELEC = -2802172.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 72710.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526915.2852 EKtot = 532049.1937 EPtot = -2058964.4789 BOND = 21866.3996 ANGLE = 58638.7202 DIHED = 77348.5133 1-4 NB = 25705.5011 1-4 EEL = 341185.8865 VDWAALS = 217218.7449 EELEC = -2800928.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 72711.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526915.9181 EKtot = 533180.6203 EPtot = -2060096.5384 BOND = 22295.5926 ANGLE = 57881.2960 DIHED = 77309.5429 1-4 NB = 25670.7850 1-4 EEL = 341016.2440 VDWAALS = 216916.7196 EELEC = -2801186.7186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 72712.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526914.2757 EKtot = 532798.9628 EPtot = -2059713.2386 BOND = 22042.9580 ANGLE = 58504.5903 DIHED = 77499.9991 1-4 NB = 25596.5692 1-4 EEL = 340989.2686 VDWAALS = 216961.6695 EELEC = -2801308.2932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 72713.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526913.7290 EKtot = 532964.5054 EPtot = -2059878.2344 BOND = 21793.5499 ANGLE = 58351.3586 DIHED = 77456.9361 1-4 NB = 25734.4661 1-4 EEL = 341253.5618 VDWAALS = 217532.9049 EELEC = -2802001.0118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 72714.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526910.3826 EKtot = 532503.9709 EPtot = -2059414.3535 BOND = 22162.2857 ANGLE = 58664.9169 DIHED = 77298.3223 1-4 NB = 25625.8821 1-4 EEL = 340982.6493 VDWAALS = 217476.5135 EELEC = -2801624.9233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 72715.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526916.1645 EKtot = 532777.4676 EPtot = -2059693.6321 BOND = 21979.2222 ANGLE = 58156.7785 DIHED = 77385.9275 1-4 NB = 25620.5042 1-4 EEL = 341160.5472 VDWAALS = 216434.0842 EELEC = -2800430.6958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 72716.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526914.7984 EKtot = 532067.4147 EPtot = -2058982.2131 BOND = 22225.6034 ANGLE = 58675.6797 DIHED = 77062.8287 1-4 NB = 25587.5371 1-4 EEL = 341135.8974 VDWAALS = 218155.8727 EELEC = -2801825.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 72717.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526913.4611 EKtot = 532423.5837 EPtot = -2059337.0448 BOND = 22070.7919 ANGLE = 58398.6393 DIHED = 77168.4412 1-4 NB = 25777.0166 1-4 EEL = 341184.6579 VDWAALS = 216416.9926 EELEC = -2800353.5843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 72718.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526915.8313 EKtot = 532336.0777 EPtot = -2059251.9090 BOND = 21915.9894 ANGLE = 58799.5940 DIHED = 77436.8216 1-4 NB = 25730.5925 1-4 EEL = 340794.0035 VDWAALS = 215520.0143 EELEC = -2799448.9244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 72719.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526917.3763 EKtot = 533248.5777 EPtot = -2060165.9541 BOND = 22082.6447 ANGLE = 58845.1457 DIHED = 77476.7554 1-4 NB = 25602.2860 1-4 EEL = 341165.7211 VDWAALS = 216945.8840 EELEC = -2802284.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 72720.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526914.1409 EKtot = 533454.6734 EPtot = -2060368.8143 BOND = 21974.0382 ANGLE = 58413.3659 DIHED = 77302.1948 1-4 NB = 25772.6120 1-4 EEL = 341158.0934 VDWAALS = 216283.3708 EELEC = -2801272.4893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 72721.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526911.2228 EKtot = 532820.5969 EPtot = -2059731.8197 BOND = 21965.3704 ANGLE = 58579.4855 DIHED = 77349.0524 1-4 NB = 25608.3567 1-4 EEL = 341044.5813 VDWAALS = 217858.4454 EELEC = -2802137.1114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 72722.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526917.4954 EKtot = 532728.2760 EPtot = -2059645.7714 BOND = 22016.6280 ANGLE = 58545.1437 DIHED = 77389.9311 1-4 NB = 25724.6503 1-4 EEL = 341156.2212 VDWAALS = 216926.1762 EELEC = -2801404.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 72723.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526915.1905 EKtot = 532086.8984 EPtot = -2059002.0889 BOND = 21965.1340 ANGLE = 58751.0543 DIHED = 77324.1424 1-4 NB = 25690.1843 1-4 EEL = 341110.5131 VDWAALS = 217540.5692 EELEC = -2801383.6861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 72724.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526910.7253 EKtot = 532196.4569 EPtot = -2059107.1822 BOND = 22105.9653 ANGLE = 58582.0006 DIHED = 77385.6580 1-4 NB = 25673.4917 1-4 EEL = 341186.3804 VDWAALS = 217193.7001 EELEC = -2801234.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 72725.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526915.3570 EKtot = 532933.3157 EPtot = -2059848.6727 BOND = 21960.6984 ANGLE = 58403.0130 DIHED = 77357.2633 1-4 NB = 25735.3322 1-4 EEL = 341303.3588 VDWAALS = 217205.4469 EELEC = -2801813.7852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 72726.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526913.4499 EKtot = 532542.1272 EPtot = -2059455.5771 BOND = 22168.2618 ANGLE = 58526.8422 DIHED = 77451.8219 1-4 NB = 25660.7934 1-4 EEL = 341318.9110 VDWAALS = 217361.4507 EELEC = -2801943.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 72727.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526909.8635 EKtot = 532655.4954 EPtot = -2059565.3589 BOND = 22030.2576 ANGLE = 58622.1093 DIHED = 77374.0636 1-4 NB = 25682.0380 1-4 EEL = 341134.1249 VDWAALS = 217122.9085 EELEC = -2801530.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 72728.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526912.7542 EKtot = 532646.7353 EPtot = -2059559.4896 BOND = 22101.6790 ANGLE = 58483.1310 DIHED = 77384.0228 1-4 NB = 25714.1265 1-4 EEL = 341217.8229 VDWAALS = 216850.2274 EELEC = -2801310.4992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 72729.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526917.4695 EKtot = 532685.9133 EPtot = -2059603.3827 BOND = 22050.0188 ANGLE = 58708.2758 DIHED = 77166.5332 1-4 NB = 25673.0346 1-4 EEL = 341242.3900 VDWAALS = 216275.6773 EELEC = -2800719.3124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 72730.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526913.8136 EKtot = 532784.0144 EPtot = -2059697.8279 BOND = 22185.8952 ANGLE = 58789.9239 DIHED = 77219.5137 1-4 NB = 25641.1924 1-4 EEL = 340970.9928 VDWAALS = 218252.3841 EELEC = -2802757.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 72731.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526915.9030 EKtot = 533079.9233 EPtot = -2059995.8263 BOND = 22262.4353 ANGLE = 58602.4279 DIHED = 77202.4278 1-4 NB = 25612.3739 1-4 EEL = 340872.8946 VDWAALS = 218646.3224 EELEC = -2803194.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 72732.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526918.6415 EKtot = 533112.1700 EPtot = -2060030.8115 BOND = 21909.3057 ANGLE = 58616.2706 DIHED = 77548.7216 1-4 NB = 25534.6509 1-4 EEL = 341037.2737 VDWAALS = 218459.0472 EELEC = -2803136.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 72733.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526907.9137 EKtot = 532374.2393 EPtot = -2059282.1530 BOND = 22210.4066 ANGLE = 58828.2058 DIHED = 77319.7740 1-4 NB = 25722.1938 1-4 EEL = 341307.7618 VDWAALS = 216483.9011 EELEC = -2801154.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 72734.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526912.9098 EKtot = 532436.6452 EPtot = -2059349.5549 BOND = 22403.9957 ANGLE = 58758.4368 DIHED = 77425.5532 1-4 NB = 25721.5308 1-4 EEL = 340818.7791 VDWAALS = 217088.1472 EELEC = -2801565.9977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 72735.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526911.5690 EKtot = 532596.6640 EPtot = -2059508.2330 BOND = 22010.4951 ANGLE = 58810.2674 DIHED = 77337.8213 1-4 NB = 25678.5390 1-4 EEL = 341085.5248 VDWAALS = 217149.5638 EELEC = -2801580.4444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 72736.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526914.8836 EKtot = 532863.4963 EPtot = -2059778.3800 BOND = 22069.9209 ANGLE = 58634.5242 DIHED = 77165.9488 1-4 NB = 25782.6573 1-4 EEL = 341156.6951 VDWAALS = 218073.5522 EELEC = -2802661.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 72737.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526917.1995 EKtot = 532789.0112 EPtot = -2059706.2107 BOND = 22243.5020 ANGLE = 58446.4982 DIHED = 77260.2001 1-4 NB = 25786.6951 1-4 EEL = 341067.2752 VDWAALS = 217061.9927 EELEC = -2801572.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 72738.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526914.7067 EKtot = 533071.8476 EPtot = -2059986.5544 BOND = 22173.2069 ANGLE = 58794.7727 DIHED = 77439.5803 1-4 NB = 25744.4167 1-4 EEL = 341099.4721 VDWAALS = 217531.7838 EELEC = -2802769.7867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 72739.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526917.4647 EKtot = 533648.9975 EPtot = -2060566.4622 BOND = 22014.6396 ANGLE = 58833.3130 DIHED = 77519.7030 1-4 NB = 25702.7944 1-4 EEL = 341326.7884 VDWAALS = 216572.6954 EELEC = -2802536.3962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 72740.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526920.1729 EKtot = 533144.4401 EPtot = -2060064.6130 BOND = 22123.3508 ANGLE = 58480.6441 DIHED = 77270.5289 1-4 NB = 25685.0714 1-4 EEL = 341159.1199 VDWAALS = 217356.0281 EELEC = -2802139.3563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 72741.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526918.3452 EKtot = 533314.9899 EPtot = -2060233.3351 BOND = 22072.5224 ANGLE = 58553.7139 DIHED = 77280.7481 1-4 NB = 25713.4442 1-4 EEL = 341223.1222 VDWAALS = 217750.1086 EELEC = -2802826.9944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 72742.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526917.3987 EKtot = 532450.4439 EPtot = -2059367.8426 BOND = 22177.4918 ANGLE = 58680.6982 DIHED = 77401.9944 1-4 NB = 25616.9227 1-4 EEL = 340987.0720 VDWAALS = 218193.3569 EELEC = -2802425.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 72743.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526913.5611 EKtot = 532915.1046 EPtot = -2059828.6657 BOND = 22164.8417 ANGLE = 58518.7230 DIHED = 77282.0860 1-4 NB = 25555.7789 1-4 EEL = 341342.6567 VDWAALS = 217217.1692 EELEC = -2801909.9212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5151E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 72744.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526910.7666 EKtot = 532955.4025 EPtot = -2059866.1691 BOND = 21743.9895 ANGLE = 58618.5328 DIHED = 77378.0369 1-4 NB = 25706.0194 1-4 EEL = 341340.8045 VDWAALS = 218616.8708 EELEC = -2803270.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 72745.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526913.3313 EKtot = 532168.2304 EPtot = -2059081.5617 BOND = 22016.0227 ANGLE = 58814.2623 DIHED = 77520.3350 1-4 NB = 25666.4588 1-4 EEL = 341143.4477 VDWAALS = 217328.0860 EELEC = -2801570.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 72746.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526918.0692 EKtot = 533664.5399 EPtot = -2060582.6091 BOND = 22121.1575 ANGLE = 58244.8736 DIHED = 77493.5593 1-4 NB = 25663.1883 1-4 EEL = 340999.2907 VDWAALS = 217585.1397 EELEC = -2802689.8183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 72747.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526907.0473 EKtot = 532676.9122 EPtot = -2059583.9595 BOND = 22190.0407 ANGLE = 58679.8394 DIHED = 77451.5211 1-4 NB = 25597.6675 1-4 EEL = 340991.1488 VDWAALS = 218316.8772 EELEC = -2802811.0541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 72748.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526913.5712 EKtot = 533269.6584 EPtot = -2060183.2296 BOND = 21739.1411 ANGLE = 58388.3469 DIHED = 77312.1563 1-4 NB = 25836.5989 1-4 EEL = 341166.0285 VDWAALS = 218665.2803 EELEC = -2803290.7815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 72749.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526915.4173 EKtot = 533260.8217 EPtot = -2060176.2390 BOND = 22048.9892 ANGLE = 58422.2951 DIHED = 77294.8056 1-4 NB = 25654.7728 1-4 EEL = 341076.2639 VDWAALS = 216458.0255 EELEC = -2801131.3912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 72750.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526917.2126 EKtot = 533249.8173 EPtot = -2060167.0299 BOND = 21923.3391 ANGLE = 58506.1829 DIHED = 77201.1637 1-4 NB = 25758.9064 1-4 EEL = 341253.0398 VDWAALS = 217208.1519 EELEC = -2802017.8137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 72751.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526911.6442 EKtot = 532630.3224 EPtot = -2059541.9666 BOND = 22093.3992 ANGLE = 58376.2952 DIHED = 77462.0866 1-4 NB = 25828.2409 1-4 EEL = 341415.7111 VDWAALS = 216747.9450 EELEC = -2801465.6446 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) = 72752.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526918.2904 EKtot = 533620.7782 EPtot = -2060539.0686 BOND = 22066.6297 ANGLE = 58488.1619 DIHED = 77267.9137 1-4 NB = 25688.1674 1-4 EEL = 341220.4014 VDWAALS = 216248.5278 EELEC = -2801518.8704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 72753.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526920.2969 EKtot = 533381.1859 EPtot = -2060301.4828 BOND = 22108.8995 ANGLE = 58625.2105 DIHED = 77199.8001 1-4 NB = 25636.2338 1-4 EEL = 341181.7303 VDWAALS = 217479.9096 EELEC = -2802533.2667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 72754.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526914.2041 EKtot = 532538.5846 EPtot = -2059452.7887 BOND = 22141.0628 ANGLE = 58776.9280 DIHED = 77481.3076 1-4 NB = 25661.8320 1-4 EEL = 341289.9623 VDWAALS = 217949.6591 EELEC = -2802753.5404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 72755.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526915.1635 EKtot = 532491.6960 EPtot = -2059406.8595 BOND = 22129.8957 ANGLE = 58797.1380 DIHED = 77367.8243 1-4 NB = 25843.6425 1-4 EEL = 341307.7264 VDWAALS = 216262.9680 EELEC = -2801116.0544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 72756.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526914.3508 EKtot = 532694.8583 EPtot = -2059609.2091 BOND = 22137.1617 ANGLE = 58373.9962 DIHED = 77487.8578 1-4 NB = 25618.0808 1-4 EEL = 341022.0188 VDWAALS = 218717.5411 EELEC = -2802965.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 72757.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526913.2533 EKtot = 533271.8216 EPtot = -2060185.0749 BOND = 22168.8984 ANGLE = 58419.7965 DIHED = 77482.7911 1-4 NB = 25461.3459 1-4 EEL = 341079.4280 VDWAALS = 217182.9518 EELEC = -2801980.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 72758.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526917.5650 EKtot = 533176.9752 EPtot = -2060094.5402 BOND = 22002.1918 ANGLE = 58368.7168 DIHED = 77371.0458 1-4 NB = 25662.8329 1-4 EEL = 341423.0473 VDWAALS = 217028.7540 EELEC = -2801951.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 72759.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526908.2491 EKtot = 532551.8807 EPtot = -2059460.1298 BOND = 22104.4717 ANGLE = 58386.4421 DIHED = 77203.6897 1-4 NB = 25667.1150 1-4 EEL = 341290.3869 VDWAALS = 217369.0986 EELEC = -2801481.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 72760.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526912.7308 EKtot = 532443.1030 EPtot = -2059355.8338 BOND = 22021.1725 ANGLE = 58519.4714 DIHED = 77342.0624 1-4 NB = 25582.7344 1-4 EEL = 340969.9321 VDWAALS = 216848.4778 EELEC = -2800639.6844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 72761.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526909.2618 EKtot = 532213.1206 EPtot = -2059122.3824 BOND = 21980.5115 ANGLE = 58669.4940 DIHED = 77447.8809 1-4 NB = 25725.9441 1-4 EEL = 341514.7872 VDWAALS = 217166.2998 EELEC = -2801627.2998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 72762.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526917.5563 EKtot = 533502.1052 EPtot = -2060419.6615 BOND = 22129.3281 ANGLE = 58098.6083 DIHED = 77453.1837 1-4 NB = 25754.2872 1-4 EEL = 341168.5325 VDWAALS = 218358.1791 EELEC = -2803381.7804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 72763.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526913.2026 EKtot = 532753.6036 EPtot = -2059666.8063 BOND = 21797.4971 ANGLE = 58552.4162 DIHED = 77267.3017 1-4 NB = 25727.8403 1-4 EEL = 341336.8644 VDWAALS = 217918.4848 EELEC = -2802267.2108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 72764.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526915.2949 EKtot = 532929.6596 EPtot = -2059844.9545 BOND = 22039.3618 ANGLE = 58347.1973 DIHED = 77458.5352 1-4 NB = 25634.0094 1-4 EEL = 341310.2094 VDWAALS = 215757.9024 EELEC = -2800392.1699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 72765.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526908.1091 EKtot = 532779.1659 EPtot = -2059687.2750 BOND = 22089.7838 ANGLE = 58871.2403 DIHED = 77435.8288 1-4 NB = 25574.0797 1-4 EEL = 341120.0213 VDWAALS = 216857.5040 EELEC = -2801635.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 72766.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526919.0530 EKtot = 533366.9104 EPtot = -2060285.9634 BOND = 21905.6089 ANGLE = 58371.2485 DIHED = 77349.9469 1-4 NB = 25618.4889 1-4 EEL = 341233.5515 VDWAALS = 217845.9821 EELEC = -2802610.7902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 72767.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1526912.2678 EKtot = 531944.8727 EPtot = -2058857.1405 BOND = 22012.5436 ANGLE = 58423.7770 DIHED = 77279.9636 1-4 NB = 25725.3687 1-4 EEL = 341147.0529 VDWAALS = 217004.7594 EELEC = -2800450.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 72768.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526906.1526 EKtot = 532775.1833 EPtot = -2059681.3359 BOND = 22064.4963 ANGLE = 58213.9849 DIHED = 77453.0928 1-4 NB = 25682.8630 1-4 EEL = 341236.6323 VDWAALS = 216630.1513 EELEC = -2800962.5564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 72769.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526913.9355 EKtot = 532399.8709 EPtot = -2059313.8064 BOND = 22023.4585 ANGLE = 58371.6218 DIHED = 77332.8913 1-4 NB = 25630.2465 1-4 EEL = 341280.1141 VDWAALS = 217986.0772 EELEC = -2801938.2158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 72770.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526919.9308 EKtot = 533237.3226 EPtot = -2060157.2534 BOND = 22074.0846 ANGLE = 58244.5498 DIHED = 77378.4550 1-4 NB = 25636.4637 1-4 EEL = 341030.7643 VDWAALS = 217352.8946 EELEC = -2801874.4653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 72771.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526916.0582 EKtot = 532033.6733 EPtot = -2058949.7315 BOND = 21974.8521 ANGLE = 58442.9265 DIHED = 77253.9751 1-4 NB = 25674.4232 1-4 EEL = 341355.2158 VDWAALS = 217121.8598 EELEC = -2800772.9841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 72772.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526917.2532 EKtot = 532431.1217 EPtot = -2059348.3749 BOND = 22067.4917 ANGLE = 58792.2452 DIHED = 77327.0093 1-4 NB = 25586.1248 1-4 EEL = 341030.8865 VDWAALS = 217942.9131 EELEC = -2802095.0455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 72773.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526918.2230 EKtot = 532133.7477 EPtot = -2059051.9707 BOND = 22119.5172 ANGLE = 58460.6361 DIHED = 77392.5598 1-4 NB = 25617.2066 1-4 EEL = 341000.7262 VDWAALS = 216424.6771 EELEC = -2800067.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 72774.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526916.9750 EKtot = 532777.4077 EPtot = -2059694.3828 BOND = 21905.4519 ANGLE = 58663.0239 DIHED = 77401.7431 1-4 NB = 25677.9260 1-4 EEL = 341337.1825 VDWAALS = 217233.8032 EELEC = -2801913.5133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 72775.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526913.2619 EKtot = 533219.8620 EPtot = -2060133.1238 BOND = 22014.6933 ANGLE = 58475.5737 DIHED = 77516.3410 1-4 NB = 25693.2472 1-4 EEL = 341016.6284 VDWAALS = 217126.5989 EELEC = -2801976.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 72776.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526908.5530 EKtot = 532751.4940 EPtot = -2059660.0470 BOND = 22097.8625 ANGLE = 58334.6415 DIHED = 77429.6629 1-4 NB = 25567.6715 1-4 EEL = 341297.9169 VDWAALS = 217789.2667 EELEC = -2802177.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 72777.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526912.0494 EKtot = 532328.7222 EPtot = -2059240.7716 BOND = 21978.2237 ANGLE = 58344.4107 DIHED = 77402.0241 1-4 NB = 25754.8956 1-4 EEL = 341493.6652 VDWAALS = 218045.0477 EELEC = -2802259.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 72778.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526911.6095 EKtot = 532947.1847 EPtot = -2059858.7942 BOND = 21854.5465 ANGLE = 58612.0523 DIHED = 77236.6703 1-4 NB = 25636.2211 1-4 EEL = 341069.6373 VDWAALS = 216795.8205 EELEC = -2801063.7421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 72779.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526915.3464 EKtot = 533106.9721 EPtot = -2060022.3185 BOND = 22118.8557 ANGLE = 58277.7848 DIHED = 77278.5942 1-4 NB = 25660.3852 1-4 EEL = 341070.0566 VDWAALS = 216011.3852 EELEC = -2800439.3802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 72780.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526905.8694 EKtot = 533015.7731 EPtot = -2059921.6424 BOND = 22205.9276 ANGLE = 58612.7899 DIHED = 77205.5044 1-4 NB = 25684.0307 1-4 EEL = 341513.1321 VDWAALS = 216868.7139 EELEC = -2802011.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 72781.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526917.2046 EKtot = 533216.5352 EPtot = -2060133.7398 BOND = 21839.6495 ANGLE = 58316.4914 DIHED = 77216.4525 1-4 NB = 25759.4726 1-4 EEL = 341423.7417 VDWAALS = 217142.3037 EELEC = -2801831.8512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 72782.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526911.8261 EKtot = 532770.3947 EPtot = -2059682.2208 BOND = 22049.4818 ANGLE = 58269.3808 DIHED = 77340.9074 1-4 NB = 25728.9682 1-4 EEL = 341491.6824 VDWAALS = 217043.2440 EELEC = -2801605.8854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 72783.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526909.8933 EKtot = 532632.5442 EPtot = -2059542.4375 BOND = 22044.3466 ANGLE = 58517.6314 DIHED = 77466.1811 1-4 NB = 25475.0697 1-4 EEL = 340961.9705 VDWAALS = 216909.3776 EELEC = -2800917.0143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 72784.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526912.4163 EKtot = 532389.7013 EPtot = -2059302.1176 BOND = 22228.1980 ANGLE = 58470.9806 DIHED = 77499.1513 1-4 NB = 25669.8713 1-4 EEL = 340952.4561 VDWAALS = 216606.8672 EELEC = -2800729.6421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 72785.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526916.0380 EKtot = 532677.2556 EPtot = -2059593.2936 BOND = 22209.6405 ANGLE = 58509.5749 DIHED = 77343.6159 1-4 NB = 25601.5057 1-4 EEL = 341177.8042 VDWAALS = 216770.8329 EELEC = -2801206.2677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 72786.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526910.0708 EKtot = 533311.1499 EPtot = -2060221.2207 BOND = 22164.1883 ANGLE = 58554.8475 DIHED = 77254.1333 1-4 NB = 25711.0973 1-4 EEL = 341150.1795 VDWAALS = 217576.7610 EELEC = -2802632.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 72787.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526913.9861 EKtot = 532880.4542 EPtot = -2059794.4402 BOND = 21981.0112 ANGLE = 58448.8311 DIHED = 77370.4584 1-4 NB = 25644.8226 1-4 EEL = 341293.3416 VDWAALS = 217299.2719 EELEC = -2801832.1770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 72788.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526912.2415 EKtot = 532469.8780 EPtot = -2059382.1195 BOND = 21983.6606 ANGLE = 58450.8676 DIHED = 77336.0840 1-4 NB = 25689.9121 1-4 EEL = 341098.2435 VDWAALS = 218003.0314 EELEC = -2801943.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 72789.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526918.0595 EKtot = 533264.1899 EPtot = -2060182.2493 BOND = 22068.3194 ANGLE = 58455.6976 DIHED = 77490.8973 1-4 NB = 25637.4173 1-4 EEL = 341147.0794 VDWAALS = 218461.8833 EELEC = -2803443.5436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 72790.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526910.1058 EKtot = 533255.3503 EPtot = -2060165.4561 BOND = 22043.9883 ANGLE = 58735.7310 DIHED = 77283.8338 1-4 NB = 25502.1111 1-4 EEL = 341049.4391 VDWAALS = 216486.4205 EELEC = -2801266.9800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 72791.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526910.8910 EKtot = 533307.4818 EPtot = -2060218.3728 BOND = 22222.1151 ANGLE = 58283.9627 DIHED = 77534.3364 1-4 NB = 25673.2454 1-4 EEL = 341126.9169 VDWAALS = 218760.4512 EELEC = -2803819.4004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 72792.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526907.4464 EKtot = 532630.7148 EPtot = -2059538.1613 BOND = 22173.8259 ANGLE = 58406.8356 DIHED = 77414.5099 1-4 NB = 25674.6480 1-4 EEL = 340930.5059 VDWAALS = 217363.9728 EELEC = -2801502.4592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 72793.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526906.8931 EKtot = 532534.2439 EPtot = -2059441.1370 BOND = 22184.0045 ANGLE = 58323.6104 DIHED = 77292.7398 1-4 NB = 25814.1201 1-4 EEL = 341423.9720 VDWAALS = 217952.3143 EELEC = -2802431.8981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 72794.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526907.7768 EKtot = 533165.0049 EPtot = -2060072.7817 BOND = 22164.1944 ANGLE = 58551.5977 DIHED = 77466.2702 1-4 NB = 25768.9156 1-4 EEL = 341266.3631 VDWAALS = 217951.7488 EELEC = -2803241.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 72795.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526915.0101 EKtot = 533676.6503 EPtot = -2060591.6604 BOND = 22041.8089 ANGLE = 58418.0793 DIHED = 77432.3441 1-4 NB = 25814.0529 1-4 EEL = 341238.5016 VDWAALS = 217533.1604 EELEC = -2803069.6076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 72796.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526910.1292 EKtot = 532182.5829 EPtot = -2059092.7121 BOND = 22063.8374 ANGLE = 58692.8427 DIHED = 77561.6196 1-4 NB = 25630.5789 1-4 EEL = 341177.8779 VDWAALS = 216068.4932 EELEC = -2800287.9619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 72797.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526914.4710 EKtot = 533048.9551 EPtot = -2059963.4260 BOND = 22107.9173 ANGLE = 58385.5007 DIHED = 77560.6753 1-4 NB = 25586.6779 1-4 EEL = 340904.0888 VDWAALS = 216318.1437 EELEC = -2800826.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 72798.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526916.9503 EKtot = 533491.3639 EPtot = -2060408.3141 BOND = 22091.3762 ANGLE = 58652.9261 DIHED = 77356.6933 1-4 NB = 25500.9159 1-4 EEL = 341048.0084 VDWAALS = 216566.7998 EELEC = -2801625.0339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 72799.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526913.7000 EKtot = 533055.6315 EPtot = -2059969.3315 BOND = 21980.8770 ANGLE = 58705.9952 DIHED = 77286.9356 1-4 NB = 25546.2711 1-4 EEL = 341039.3830 VDWAALS = 217486.9402 EELEC = -2802015.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 72800.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526910.6561 EKtot = 532909.3129 EPtot = -2059819.9690 BOND = 21982.9455 ANGLE = 58592.9767 DIHED = 77311.2657 1-4 NB = 25839.8538 1-4 EEL = 341353.1277 VDWAALS = 216833.4624 EELEC = -2801733.6008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 72801.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526910.6147 EKtot = 533414.3109 EPtot = -2060324.9255 BOND = 21955.9331 ANGLE = 58436.5517 DIHED = 77163.2939 1-4 NB = 25628.8435 1-4 EEL = 341261.2811 VDWAALS = 217220.1148 EELEC = -2801990.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 72802.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526912.2403 EKtot = 532008.9196 EPtot = -2058921.1599 BOND = 22019.7625 ANGLE = 58502.6701 DIHED = 77403.1094 1-4 NB = 25732.0231 1-4 EEL = 340965.0802 VDWAALS = 216705.3600 EELEC = -2800249.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 72803.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526914.0204 EKtot = 532787.9129 EPtot = -2059701.9333 BOND = 22334.6029 ANGLE = 58307.8178 DIHED = 77335.6796 1-4 NB = 25733.8151 1-4 EEL = 341103.4181 VDWAALS = 215127.7369 EELEC = -2799645.0037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 72804.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526911.1604 EKtot = 532724.8185 EPtot = -2059635.9788 BOND = 22180.3936 ANGLE = 58204.6598 DIHED = 77477.6591 1-4 NB = 25623.8456 1-4 EEL = 340720.8946 VDWAALS = 217159.6841 EELEC = -2801003.1156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 72805.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526911.3240 EKtot = 532827.6199 EPtot = -2059738.9439 BOND = 21880.5111 ANGLE = 58391.1829 DIHED = 77368.5247 1-4 NB = 25695.9799 1-4 EEL = 341422.3640 VDWAALS = 216382.1034 EELEC = -2800879.6099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 72806.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526909.9531 EKtot = 532924.5330 EPtot = -2059834.4861 BOND = 22156.1573 ANGLE = 58306.9155 DIHED = 77265.7812 1-4 NB = 25664.8270 1-4 EEL = 340816.8014 VDWAALS = 217203.5091 EELEC = -2801248.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 72807.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526914.0321 EKtot = 533727.3410 EPtot = -2060641.3731 BOND = 22058.3443 ANGLE = 58161.2024 DIHED = 77387.3447 1-4 NB = 25590.3934 1-4 EEL = 341235.9011 VDWAALS = 217355.3078 EELEC = -2802429.8666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 72808.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526910.9877 EKtot = 532703.1884 EPtot = -2059614.1761 BOND = 21995.0004 ANGLE = 58291.4601 DIHED = 77312.9825 1-4 NB = 25797.3663 1-4 EEL = 341222.1676 VDWAALS = 217645.9411 EELEC = -2801879.0939 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 72809.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526909.1542 EKtot = 532601.8081 EPtot = -2059510.9623 BOND = 22137.9714 ANGLE = 58352.4769 DIHED = 77453.7046 1-4 NB = 25766.0737 1-4 EEL = 341235.2615 VDWAALS = 216817.9225 EELEC = -2801274.3728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 72810.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1526914.0163 EKtot = 534156.6112 EPtot = -2061070.6275 BOND = 22117.3020 ANGLE = 58354.7204 DIHED = 77236.6756 1-4 NB = 25601.2573 1-4 EEL = 341109.9065 VDWAALS = 218077.8596 EELEC = -2803568.3488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 72811.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526905.2255 EKtot = 532164.5617 EPtot = -2059069.7872 BOND = 21819.2373 ANGLE = 58689.5436 DIHED = 77392.4157 1-4 NB = 25797.7184 1-4 EEL = 341155.7609 VDWAALS = 217035.2176 EELEC = -2800959.6807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 72812.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526907.5195 EKtot = 532115.0081 EPtot = -2059022.5276 BOND = 21947.7802 ANGLE = 58542.7841 DIHED = 77383.0610 1-4 NB = 25711.2174 1-4 EEL = 341238.9181 VDWAALS = 217363.9286 EELEC = -2801210.2169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 72813.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526907.7942 EKtot = 533300.3093 EPtot = -2060208.1035 BOND = 22092.4397 ANGLE = 58388.4977 DIHED = 77306.1816 1-4 NB = 25645.3830 1-4 EEL = 341150.2318 VDWAALS = 216935.3801 EELEC = -2801726.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 72814.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526912.2778 EKtot = 532904.9673 EPtot = -2059817.2451 BOND = 22091.3906 ANGLE = 58301.9332 DIHED = 77381.6321 1-4 NB = 25629.5923 1-4 EEL = 341357.8583 VDWAALS = 217321.0523 EELEC = -2801900.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 72815.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526903.7382 EKtot = 532831.8550 EPtot = -2059735.5932 BOND = 22041.5842 ANGLE = 58756.9608 DIHED = 77361.4691 1-4 NB = 25598.4302 1-4 EEL = 341041.6758 VDWAALS = 217438.3135 EELEC = -2801974.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 72816.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526911.4630 EKtot = 532846.8223 EPtot = -2059758.2853 BOND = 22024.1069 ANGLE = 58537.5905 DIHED = 77230.1034 1-4 NB = 25626.9004 1-4 EEL = 341069.6555 VDWAALS = 216160.7757 EELEC = -2800407.4178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 72817.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526909.6963 EKtot = 532576.6570 EPtot = -2059486.3533 BOND = 21894.9634 ANGLE = 58548.9617 DIHED = 77411.2903 1-4 NB = 25630.9818 1-4 EEL = 341029.3134 VDWAALS = 216884.7768 EELEC = -2800886.6407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 72818.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526922.7673 EKtot = 533307.3513 EPtot = -2060230.1187 BOND = 22100.4566 ANGLE = 58464.5794 DIHED = 77283.8816 1-4 NB = 25585.2236 1-4 EEL = 341092.9764 VDWAALS = 217372.6146 EELEC = -2802129.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 72819.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526918.6039 EKtot = 532916.2252 EPtot = -2059834.8290 BOND = 22002.0040 ANGLE = 58701.7745 DIHED = 77313.0162 1-4 NB = 25656.3039 1-4 EEL = 341007.4864 VDWAALS = 217252.2410 EELEC = -2801767.6551 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4511E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 72820.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526917.7600 EKtot = 533634.6118 EPtot = -2060552.3719 BOND = 21857.6829 ANGLE = 58333.7815 DIHED = 77170.9514 1-4 NB = 25732.1454 1-4 EEL = 341124.6427 VDWAALS = 216732.9627 EELEC = -2801504.5384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 72821.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526913.0402 EKtot = 532426.7496 EPtot = -2059339.7898 BOND = 21999.5360 ANGLE = 58749.1189 DIHED = 77270.3481 1-4 NB = 25731.3913 1-4 EEL = 340943.3872 VDWAALS = 217296.1126 EELEC = -2801329.6840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 72822.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526909.5181 EKtot = 532560.5063 EPtot = -2059470.0244 BOND = 22090.8906 ANGLE = 58389.8030 DIHED = 77238.2310 1-4 NB = 25686.5335 1-4 EEL = 341070.3267 VDWAALS = 217147.4795 EELEC = -2801093.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 72823.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526916.5699 EKtot = 533485.0474 EPtot = -2060401.6173 BOND = 22141.1171 ANGLE = 58445.9924 DIHED = 77489.9489 1-4 NB = 25764.2557 1-4 EEL = 341267.4004 VDWAALS = 217335.6706 EELEC = -2802846.0023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 72824.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526910.2726 EKtot = 532757.5814 EPtot = -2059667.8540 BOND = 21945.7622 ANGLE = 58627.7383 DIHED = 77428.1407 1-4 NB = 25668.3815 1-4 EEL = 341206.9025 VDWAALS = 216483.8441 EELEC = -2801028.6232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 72825.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526906.8716 EKtot = 532209.6072 EPtot = -2059116.4788 BOND = 22326.6321 ANGLE = 58433.1452 DIHED = 77218.0463 1-4 NB = 25671.9297 1-4 EEL = 341154.5498 VDWAALS = 216883.5435 EELEC = -2800804.3254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 72826.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526914.6160 EKtot = 533123.0294 EPtot = -2060037.6454 BOND = 21966.3350 ANGLE = 58360.2326 DIHED = 77525.2667 1-4 NB = 25747.9242 1-4 EEL = 341351.4083 VDWAALS = 215987.9796 EELEC = -2800976.7917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 72827.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526908.8479 EKtot = 532673.3081 EPtot = -2059582.1560 BOND = 22032.7131 ANGLE = 58621.8098 DIHED = 77356.6408 1-4 NB = 25774.3297 1-4 EEL = 341011.5382 VDWAALS = 218106.7824 EELEC = -2802485.9698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 72828.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526911.2164 EKtot = 533310.8144 EPtot = -2060222.0307 BOND = 21983.2471 ANGLE = 58572.0059 DIHED = 77483.4079 1-4 NB = 25675.5971 1-4 EEL = 341249.2672 VDWAALS = 217121.6204 EELEC = -2802307.1764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 72829.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526918.9180 EKtot = 533033.7876 EPtot = -2059952.7056 BOND = 21903.9752 ANGLE = 58392.2918 DIHED = 77501.7483 1-4 NB = 25502.2841 1-4 EEL = 341004.1343 VDWAALS = 216460.9460 EELEC = -2800718.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 72830.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526908.5358 EKtot = 532991.5372 EPtot = -2059900.0730 BOND = 22126.4593 ANGLE = 58643.7907 DIHED = 77392.0014 1-4 NB = 25752.8202 1-4 EEL = 341280.4135 VDWAALS = 218178.2006 EELEC = -2803273.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 72831.000 TEMP(K) = 349.28 PRESS = 0.0 Etot = -1526914.8800 EKtot = 534310.2392 EPtot = -2061225.1192 BOND = 22069.6328 ANGLE = 58323.0757 DIHED = 77318.3498 1-4 NB = 25719.2254 1-4 EEL = 341057.2768 VDWAALS = 216838.9311 EELEC = -2802551.6109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 72832.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526911.0169 EKtot = 532650.2086 EPtot = -2059561.2255 BOND = 22039.2755 ANGLE = 58569.0392 DIHED = 77340.4639 1-4 NB = 25710.6621 1-4 EEL = 341211.2439 VDWAALS = 217672.0687 EELEC = -2802103.9788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 72833.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526915.6104 EKtot = 532943.0283 EPtot = -2059858.6387 BOND = 22001.2094 ANGLE = 58796.2206 DIHED = 77266.7462 1-4 NB = 25690.6014 1-4 EEL = 341125.9303 VDWAALS = 217198.7991 EELEC = -2801938.1456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 72834.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526911.6820 EKtot = 533043.7542 EPtot = -2059955.4362 BOND = 22008.4641 ANGLE = 58442.0742 DIHED = 77281.3942 1-4 NB = 25736.4655 1-4 EEL = 341268.0527 VDWAALS = 216672.3200 EELEC = -2801364.2069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 72835.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526908.5977 EKtot = 532705.1439 EPtot = -2059613.7416 BOND = 22219.4985 ANGLE = 58426.1445 DIHED = 77451.6998 1-4 NB = 25695.0633 1-4 EEL = 341089.8331 VDWAALS = 219231.9624 EELEC = -2803727.9431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 72836.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526903.8281 EKtot = 533248.2165 EPtot = -2060152.0446 BOND = 22044.3489 ANGLE = 58640.0994 DIHED = 77379.8796 1-4 NB = 25706.6993 1-4 EEL = 341488.4082 VDWAALS = 217665.4327 EELEC = -2803076.9127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 72837.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526911.1443 EKtot = 532656.3926 EPtot = -2059567.5369 BOND = 22015.4465 ANGLE = 58437.6779 DIHED = 77251.0660 1-4 NB = 25617.7794 1-4 EEL = 341183.5410 VDWAALS = 216703.9225 EELEC = -2800776.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 72838.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526911.8639 EKtot = 532625.6468 EPtot = -2059537.5107 BOND = 22026.1355 ANGLE = 58112.1200 DIHED = 77563.1101 1-4 NB = 25667.9712 1-4 EEL = 341004.4464 VDWAALS = 216125.5587 EELEC = -2800036.8526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 72839.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526906.9419 EKtot = 532304.8337 EPtot = -2059211.7756 BOND = 22022.1997 ANGLE = 58700.0477 DIHED = 77537.4293 1-4 NB = 25744.6218 1-4 EEL = 340976.3730 VDWAALS = 217546.6300 EELEC = -2801739.0771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 72840.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526906.7077 EKtot = 532509.8604 EPtot = -2059416.5681 BOND = 21935.3503 ANGLE = 58218.6169 DIHED = 77554.1065 1-4 NB = 25733.3119 1-4 EEL = 341301.1383 VDWAALS = 216849.8038 EELEC = -2801008.8957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 72841.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526907.6917 EKtot = 533499.9864 EPtot = -2060407.6781 BOND = 22125.3783 ANGLE = 58365.1658 DIHED = 77516.5704 1-4 NB = 25662.3066 1-4 EEL = 341089.5433 VDWAALS = 217049.9712 EELEC = -2802216.6136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 72842.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526911.9341 EKtot = 532356.0847 EPtot = -2059268.0187 BOND = 21937.9243 ANGLE = 58460.8480 DIHED = 77277.8516 1-4 NB = 25820.3173 1-4 EEL = 341395.2083 VDWAALS = 216928.7544 EELEC = -2801088.9226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 72843.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526906.8588 EKtot = 532665.3134 EPtot = -2059572.1722 BOND = 22204.4709 ANGLE = 58369.0934 DIHED = 77331.1622 1-4 NB = 25642.5436 1-4 EEL = 341048.9468 VDWAALS = 217238.3357 EELEC = -2801406.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 72844.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526913.4860 EKtot = 533476.2638 EPtot = -2060389.7498 BOND = 22136.3997 ANGLE = 58474.3094 DIHED = 77290.0932 1-4 NB = 25561.3246 1-4 EEL = 341054.7961 VDWAALS = 216797.1777 EELEC = -2801703.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 72845.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526909.3553 EKtot = 533091.6590 EPtot = -2060001.0143 BOND = 22038.1576 ANGLE = 58617.2413 DIHED = 77550.0870 1-4 NB = 25745.1561 1-4 EEL = 341168.2619 VDWAALS = 217784.8526 EELEC = -2802904.7709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 72846.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526909.0330 EKtot = 533124.2438 EPtot = -2060033.2768 BOND = 22217.4873 ANGLE = 58706.7345 DIHED = 77583.8981 1-4 NB = 25687.1900 1-4 EEL = 340989.0051 VDWAALS = 218079.8000 EELEC = -2803297.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 72847.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526907.7700 EKtot = 533059.4977 EPtot = -2059967.2676 BOND = 21957.2582 ANGLE = 58532.3583 DIHED = 77341.4413 1-4 NB = 25677.6875 1-4 EEL = 341195.2891 VDWAALS = 216144.4527 EELEC = -2800815.7547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 72848.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526912.6220 EKtot = 533041.8506 EPtot = -2059954.4726 BOND = 22039.6474 ANGLE = 58498.0875 DIHED = 77458.2355 1-4 NB = 25647.2449 1-4 EEL = 341163.5708 VDWAALS = 217963.3568 EELEC = -2802724.6155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 72849.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526909.9004 EKtot = 533152.8323 EPtot = -2060062.7326 BOND = 21990.1156 ANGLE = 58807.0453 DIHED = 77341.1323 1-4 NB = 25624.8491 1-4 EEL = 341070.2778 VDWAALS = 218305.8846 EELEC = -2803202.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 72850.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526914.7367 EKtot = 533526.9190 EPtot = -2060441.6557 BOND = 21965.6877 ANGLE = 58495.1066 DIHED = 77308.2447 1-4 NB = 25666.7033 1-4 EEL = 341038.8077 VDWAALS = 216880.8501 EELEC = -2801797.0558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 72851.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526909.7443 EKtot = 532482.8012 EPtot = -2059392.5455 BOND = 22079.0231 ANGLE = 58511.9164 DIHED = 77400.3182 1-4 NB = 25697.8122 1-4 EEL = 341017.9901 VDWAALS = 216052.7878 EELEC = -2800152.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 72852.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526908.0790 EKtot = 533263.1224 EPtot = -2060171.2014 BOND = 22223.3466 ANGLE = 58387.6666 DIHED = 77398.0530 1-4 NB = 25689.6209 1-4 EEL = 341209.7431 VDWAALS = 217321.4122 EELEC = -2802401.0439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 72853.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526910.9695 EKtot = 532633.2526 EPtot = -2059544.2221 BOND = 22010.0855 ANGLE = 58543.2358 DIHED = 77280.5899 1-4 NB = 25664.2457 1-4 EEL = 341090.4855 VDWAALS = 218787.6957 EELEC = -2802920.5602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 72854.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526911.7669 EKtot = 532353.9389 EPtot = -2059265.7058 BOND = 22227.1885 ANGLE = 58358.8202 DIHED = 77567.8814 1-4 NB = 25589.9714 1-4 EEL = 340839.2928 VDWAALS = 217916.4111 EELEC = -2801765.2713 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 72855.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1526907.9517 EKtot = 531981.8796 EPtot = -2058889.8313 BOND = 22153.3642 ANGLE = 58628.3189 DIHED = 77446.8357 1-4 NB = 25741.9170 1-4 EEL = 341027.8571 VDWAALS = 218043.3002 EELEC = -2801931.4244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 72856.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526914.9592 EKtot = 532735.1919 EPtot = -2059650.1511 BOND = 22078.0154 ANGLE = 58672.6712 DIHED = 77340.4736 1-4 NB = 25690.5170 1-4 EEL = 340866.8316 VDWAALS = 217529.5993 EELEC = -2801828.2592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 72857.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526912.6431 EKtot = 533018.5076 EPtot = -2059931.1507 BOND = 21968.0106 ANGLE = 58670.3884 DIHED = 77368.0807 1-4 NB = 25588.2146 1-4 EEL = 340988.5547 VDWAALS = 216924.3651 EELEC = -2801438.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 72858.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1526905.1905 EKtot = 531901.5481 EPtot = -2058806.7387 BOND = 22113.4346 ANGLE = 58791.5898 DIHED = 77342.3507 1-4 NB = 25629.3872 1-4 EEL = 340999.7766 VDWAALS = 217542.3863 EELEC = -2801225.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 72859.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526909.3662 EKtot = 533026.7374 EPtot = -2059936.1037 BOND = 21991.3869 ANGLE = 58487.4700 DIHED = 77377.6998 1-4 NB = 25678.0598 1-4 EEL = 341258.9412 VDWAALS = 217905.4585 EELEC = -2802635.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 72860.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526914.1625 EKtot = 532947.9704 EPtot = -2059862.1330 BOND = 22259.4095 ANGLE = 58526.3816 DIHED = 77457.4051 1-4 NB = 25720.8010 1-4 EEL = 340972.9462 VDWAALS = 217999.6964 EELEC = -2802798.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 72861.000 TEMP(K) = 349.19 PRESS = 0.0 Etot = -1526911.7648 EKtot = 534165.3879 EPtot = -2061077.1527 BOND = 22035.3398 ANGLE = 58391.0835 DIHED = 77318.3897 1-4 NB = 25636.2543 1-4 EEL = 340862.3007 VDWAALS = 216708.2705 EELEC = -2802028.7912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 72862.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526910.1831 EKtot = 533238.6011 EPtot = -2060148.7842 BOND = 22197.9863 ANGLE = 58273.5590 DIHED = 77311.5532 1-4 NB = 25591.3379 1-4 EEL = 340928.4487 VDWAALS = 217910.4088 EELEC = -2802362.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 72863.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526904.3625 EKtot = 532047.7802 EPtot = -2058952.1428 BOND = 22221.9531 ANGLE = 58795.9751 DIHED = 77313.8362 1-4 NB = 25722.4397 1-4 EEL = 341290.5577 VDWAALS = 218209.3223 EELEC = -2802506.2268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 72864.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526907.8634 EKtot = 532609.4777 EPtot = -2059517.3411 BOND = 22103.0208 ANGLE = 58335.8304 DIHED = 77402.0648 1-4 NB = 25700.7773 1-4 EEL = 341468.1400 VDWAALS = 218435.0644 EELEC = -2802962.2388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 72865.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526909.9485 EKtot = 532636.9433 EPtot = -2059546.8918 BOND = 22107.1040 ANGLE = 58604.5517 DIHED = 77387.8807 1-4 NB = 25764.9583 1-4 EEL = 341239.7683 VDWAALS = 216833.8503 EELEC = -2801485.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 72866.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526909.1708 EKtot = 533014.5639 EPtot = -2059923.7348 BOND = 21992.0729 ANGLE = 58475.1791 DIHED = 77322.5162 1-4 NB = 25622.1447 1-4 EEL = 341010.2290 VDWAALS = 218233.3441 EELEC = -2802579.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 72867.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526910.1340 EKtot = 533090.1845 EPtot = -2060000.3185 BOND = 22169.1291 ANGLE = 58397.8277 DIHED = 77173.9504 1-4 NB = 25749.2117 1-4 EEL = 341206.1518 VDWAALS = 216464.0096 EELEC = -2801160.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 72868.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526909.4396 EKtot = 532196.6994 EPtot = -2059106.1390 BOND = 22258.3074 ANGLE = 58290.0611 DIHED = 77360.8865 1-4 NB = 25670.6745 1-4 EEL = 341089.6087 VDWAALS = 217645.8975 EELEC = -2801421.5747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 72869.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526911.4669 EKtot = 533196.2173 EPtot = -2060107.6842 BOND = 22350.9901 ANGLE = 58367.3147 DIHED = 77380.0355 1-4 NB = 25592.8993 1-4 EEL = 341218.3074 VDWAALS = 217503.1672 EELEC = -2802520.3985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 72870.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526905.6162 EKtot = 532290.5579 EPtot = -2059196.1741 BOND = 22056.3906 ANGLE = 58750.3136 DIHED = 77475.4294 1-4 NB = 25752.4483 1-4 EEL = 341148.8069 VDWAALS = 216387.5919 EELEC = -2800767.1548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 72871.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526912.1067 EKtot = 533722.1144 EPtot = -2060634.2211 BOND = 22384.9900 ANGLE = 58083.9062 DIHED = 77331.2495 1-4 NB = 25592.7381 1-4 EEL = 340913.5324 VDWAALS = 217050.7186 EELEC = -2801991.3560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 72872.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526909.7246 EKtot = 533423.9283 EPtot = -2060333.6530 BOND = 22058.1030 ANGLE = 58412.3834 DIHED = 77429.0123 1-4 NB = 25657.8830 1-4 EEL = 341125.6737 VDWAALS = 217199.1407 EELEC = -2802215.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 72873.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526904.2920 EKtot = 532730.1217 EPtot = -2059634.4137 BOND = 22220.3608 ANGLE = 58550.3099 DIHED = 77401.4224 1-4 NB = 25655.4758 1-4 EEL = 341049.4791 VDWAALS = 218504.2887 EELEC = -2803015.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 72874.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526911.3041 EKtot = 533907.5771 EPtot = -2060818.8812 BOND = 22015.1962 ANGLE = 58300.3762 DIHED = 77278.3206 1-4 NB = 25705.5104 1-4 EEL = 341085.8920 VDWAALS = 217667.1759 EELEC = -2802871.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 72875.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526916.5716 EKtot = 532751.6779 EPtot = -2059668.2494 BOND = 22047.8557 ANGLE = 58247.7449 DIHED = 77419.3042 1-4 NB = 25739.1764 1-4 EEL = 341209.2050 VDWAALS = 217446.5242 EELEC = -2801778.0599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 72876.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526909.9221 EKtot = 532446.0879 EPtot = -2059356.0100 BOND = 21924.7504 ANGLE = 58646.8258 DIHED = 77558.0578 1-4 NB = 25595.0023 1-4 EEL = 340905.1501 VDWAALS = 216967.8213 EELEC = -2800953.6177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 72877.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526913.1926 EKtot = 533631.2747 EPtot = -2060544.4673 BOND = 22012.6847 ANGLE = 58741.8392 DIHED = 77347.5344 1-4 NB = 25648.5607 1-4 EEL = 340782.5095 VDWAALS = 216067.8591 EELEC = -2801145.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 72878.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526918.5792 EKtot = 533497.4786 EPtot = -2060416.0578 BOND = 21951.5903 ANGLE = 58507.2729 DIHED = 77361.9898 1-4 NB = 25563.3592 1-4 EEL = 340891.1604 VDWAALS = 217372.1771 EELEC = -2802063.6076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 72879.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526906.9687 EKtot = 532809.3002 EPtot = -2059716.2689 BOND = 22217.3136 ANGLE = 58593.4007 DIHED = 77069.0337 1-4 NB = 25643.1527 1-4 EEL = 341017.9316 VDWAALS = 217468.3584 EELEC = -2801725.4598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 72880.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526905.8795 EKtot = 532937.3300 EPtot = -2059843.2096 BOND = 22039.2725 ANGLE = 58699.0846 DIHED = 77311.8774 1-4 NB = 25643.6222 1-4 EEL = 340982.2727 VDWAALS = 217574.2734 EELEC = -2802093.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 72881.000 TEMP(K) = 349.25 PRESS = 0.0 Etot = -1526907.5501 EKtot = 534250.9109 EPtot = -2061158.4610 BOND = 22128.3585 ANGLE = 58489.5302 DIHED = 77339.8044 1-4 NB = 25680.2018 1-4 EEL = 341118.1974 VDWAALS = 218821.1791 EELEC = -2804735.7324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 72882.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526906.3913 EKtot = 532861.4882 EPtot = -2059767.8796 BOND = 21963.8659 ANGLE = 58568.3310 DIHED = 77478.7457 1-4 NB = 25568.7286 1-4 EEL = 340757.5456 VDWAALS = 218239.2501 EELEC = -2802344.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 72883.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526913.4430 EKtot = 532507.7679 EPtot = -2059421.2109 BOND = 22024.5445 ANGLE = 58449.0761 DIHED = 77521.3295 1-4 NB = 25775.5877 1-4 EEL = 341192.8309 VDWAALS = 217507.3938 EELEC = -2801891.9733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 72884.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526907.1306 EKtot = 532449.7320 EPtot = -2059356.8626 BOND = 22292.6754 ANGLE = 58867.2057 DIHED = 77255.7924 1-4 NB = 25616.8854 1-4 EEL = 340821.4555 VDWAALS = 216814.5096 EELEC = -2801025.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 72885.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526911.7836 EKtot = 533406.0235 EPtot = -2060317.8071 BOND = 21961.2689 ANGLE = 58632.5867 DIHED = 77309.6648 1-4 NB = 25658.5348 1-4 EEL = 341326.0609 VDWAALS = 216533.8263 EELEC = -2801739.7495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 72886.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526907.5363 EKtot = 532236.2915 EPtot = -2059143.8278 BOND = 22333.7445 ANGLE = 58389.2413 DIHED = 77507.4836 1-4 NB = 25587.1737 1-4 EEL = 341206.8200 VDWAALS = 217087.2522 EELEC = -2801255.5432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 72887.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526913.8200 EKtot = 532681.1865 EPtot = -2059595.0064 BOND = 22066.0708 ANGLE = 58449.5875 DIHED = 77374.0342 1-4 NB = 25632.7140 1-4 EEL = 341130.2194 VDWAALS = 216490.3445 EELEC = -2800737.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 72888.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526911.2249 EKtot = 533157.9852 EPtot = -2060069.2101 BOND = 22049.0620 ANGLE = 58210.0548 DIHED = 77522.4458 1-4 NB = 25756.0693 1-4 EEL = 341265.8263 VDWAALS = 217336.2653 EELEC = -2802208.9336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 72889.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526904.6554 EKtot = 532725.8256 EPtot = -2059630.4810 BOND = 21889.3221 ANGLE = 58661.3318 DIHED = 77333.8446 1-4 NB = 25647.8616 1-4 EEL = 341189.5930 VDWAALS = 216594.0436 EELEC = -2800946.4776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 72890.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526915.5869 EKtot = 532960.0124 EPtot = -2059875.5992 BOND = 22228.8057 ANGLE = 58230.7721 DIHED = 77325.6841 1-4 NB = 25748.8295 1-4 EEL = 340950.3869 VDWAALS = 218190.6245 EELEC = -2802550.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 72891.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526905.3768 EKtot = 533000.2732 EPtot = -2059905.6500 BOND = 21953.5738 ANGLE = 58758.7588 DIHED = 77261.2585 1-4 NB = 25719.2169 1-4 EEL = 341173.0130 VDWAALS = 218738.5590 EELEC = -2803510.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 72892.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526910.6945 EKtot = 532780.6570 EPtot = -2059691.3515 BOND = 22196.1356 ANGLE = 58232.9147 DIHED = 77287.3661 1-4 NB = 25691.8504 1-4 EEL = 341260.0818 VDWAALS = 216553.8405 EELEC = -2800913.5406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 72893.000 TEMP(K) = 347.49 PRESS = 0.0 Etot = -1526909.0648 EKtot = 531562.1301 EPtot = -2058471.1949 BOND = 22023.1067 ANGLE = 58470.7380 DIHED = 77367.7948 1-4 NB = 25770.6948 1-4 EEL = 341389.1596 VDWAALS = 217480.1942 EELEC = -2800972.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 72894.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526911.0757 EKtot = 533001.6509 EPtot = -2059912.7266 BOND = 22145.7374 ANGLE = 58673.4179 DIHED = 77406.8029 1-4 NB = 25505.8647 1-4 EEL = 341193.2495 VDWAALS = 217362.0199 EELEC = -2802199.8190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 72895.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526911.8045 EKtot = 533123.6170 EPtot = -2060035.4215 BOND = 22030.8508 ANGLE = 58463.2857 DIHED = 77355.9407 1-4 NB = 25682.6611 1-4 EEL = 341479.1889 VDWAALS = 216746.3725 EELEC = -2801793.7212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 72896.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526910.4446 EKtot = 533572.1502 EPtot = -2060482.5948 BOND = 21976.5738 ANGLE = 58529.5261 DIHED = 77454.0769 1-4 NB = 25636.8773 1-4 EEL = 341344.3968 VDWAALS = 215858.2658 EELEC = -2801282.3117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 72897.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526913.7040 EKtot = 533227.9166 EPtot = -2060141.6206 BOND = 22202.9871 ANGLE = 58368.3649 DIHED = 77264.4108 1-4 NB = 25526.1228 1-4 EEL = 340779.8618 VDWAALS = 217341.2877 EELEC = -2801624.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 72898.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526917.2931 EKtot = 533919.8657 EPtot = -2060837.1588 BOND = 22152.7042 ANGLE = 58294.2582 DIHED = 77468.5449 1-4 NB = 25591.5767 1-4 EEL = 340780.1634 VDWAALS = 216961.2691 EELEC = -2802085.6753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 72899.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526911.5204 EKtot = 533133.0218 EPtot = -2060044.5422 BOND = 22061.3423 ANGLE = 58507.1031 DIHED = 77365.6159 1-4 NB = 25691.2455 1-4 EEL = 340958.9083 VDWAALS = 217819.8794 EELEC = -2802448.6367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 72900.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526902.2068 EKtot = 533732.0576 EPtot = -2060634.2644 BOND = 22156.5145 ANGLE = 58768.2646 DIHED = 77235.7106 1-4 NB = 25610.8242 1-4 EEL = 340901.7224 VDWAALS = 216957.8406 EELEC = -2802265.1412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 72901.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526904.8753 EKtot = 533082.4261 EPtot = -2059987.3014 BOND = 22299.4480 ANGLE = 58453.3879 DIHED = 77473.6239 1-4 NB = 25631.3073 1-4 EEL = 341171.8366 VDWAALS = 217926.1610 EELEC = -2802943.0661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 72902.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526909.0032 EKtot = 532232.2113 EPtot = -2059141.2145 BOND = 22217.5199 ANGLE = 58617.7288 DIHED = 77365.5282 1-4 NB = 25746.0527 1-4 EEL = 341180.0776 VDWAALS = 217776.5356 EELEC = -2802044.6574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 72903.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526909.4309 EKtot = 533380.9288 EPtot = -2060290.3597 BOND = 22354.2547 ANGLE = 58582.1166 DIHED = 77301.9522 1-4 NB = 25676.8241 1-4 EEL = 340846.6097 VDWAALS = 218789.7881 EELEC = -2803841.9051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 72904.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526913.0047 EKtot = 533220.3396 EPtot = -2060133.3443 BOND = 22286.3686 ANGLE = 58687.7296 DIHED = 77521.9138 1-4 NB = 25589.9083 1-4 EEL = 340885.8086 VDWAALS = 218093.8284 EELEC = -2803198.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 72905.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526904.0983 EKtot = 532952.5741 EPtot = -2059856.6724 BOND = 22191.7991 ANGLE = 58909.8975 DIHED = 77316.6685 1-4 NB = 25673.6699 1-4 EEL = 341316.4004 VDWAALS = 218463.0151 EELEC = -2803728.1229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 72906.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526906.9240 EKtot = 532981.4659 EPtot = -2059888.3900 BOND = 22126.3395 ANGLE = 58554.0696 DIHED = 77252.3179 1-4 NB = 25653.1203 1-4 EEL = 341086.9572 VDWAALS = 216998.1199 EELEC = -2801559.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 72907.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526908.8868 EKtot = 532822.6165 EPtot = -2059731.5033 BOND = 22077.5633 ANGLE = 58609.7771 DIHED = 77494.6770 1-4 NB = 25693.2210 1-4 EEL = 341044.9029 VDWAALS = 217475.2754 EELEC = -2802126.9199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 72908.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526911.5995 EKtot = 532489.1010 EPtot = -2059400.7004 BOND = 21884.5195 ANGLE = 58408.8484 DIHED = 77405.8570 1-4 NB = 25707.5187 1-4 EEL = 341079.3716 VDWAALS = 217583.5059 EELEC = -2801470.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 72909.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526909.4622 EKtot = 533522.9090 EPtot = -2060432.3712 BOND = 22081.4152 ANGLE = 58831.5249 DIHED = 77420.6894 1-4 NB = 25742.4676 1-4 EEL = 341038.7484 VDWAALS = 216760.0707 EELEC = -2802307.2874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 72910.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526910.4417 EKtot = 533760.3775 EPtot = -2060670.8193 BOND = 22108.8855 ANGLE = 58245.5023 DIHED = 77391.2332 1-4 NB = 25570.0879 1-4 EEL = 341225.7710 VDWAALS = 218731.5938 EELEC = -2803943.8929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 72911.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526908.1912 EKtot = 533591.8679 EPtot = -2060500.0592 BOND = 21961.0622 ANGLE = 58270.8610 DIHED = 77569.4515 1-4 NB = 25753.0069 1-4 EEL = 341184.6911 VDWAALS = 216946.0360 EELEC = -2802185.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 72912.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526905.6519 EKtot = 532656.0037 EPtot = -2059561.6556 BOND = 21873.9518 ANGLE = 59004.1801 DIHED = 77552.8994 1-4 NB = 25662.6130 1-4 EEL = 340795.5725 VDWAALS = 218151.9543 EELEC = -2802602.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4258E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 72913.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526910.5914 EKtot = 533022.2721 EPtot = -2059932.8635 BOND = 22007.1334 ANGLE = 58240.6337 DIHED = 77454.3319 1-4 NB = 25777.0890 1-4 EEL = 341261.3033 VDWAALS = 219464.0044 EELEC = -2804137.3591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 72914.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526907.1602 EKtot = 532175.6478 EPtot = -2059082.8080 BOND = 21609.1253 ANGLE = 58878.7082 DIHED = 77646.7014 1-4 NB = 25755.9621 1-4 EEL = 341320.1244 VDWAALS = 217527.1003 EELEC = -2801820.5298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 72915.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526908.8830 EKtot = 532828.6843 EPtot = -2059737.5673 BOND = 22009.6570 ANGLE = 58491.1785 DIHED = 77436.0428 1-4 NB = 25734.8952 1-4 EEL = 341215.2642 VDWAALS = 217208.2459 EELEC = -2801832.8509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 72916.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526910.8911 EKtot = 532688.9172 EPtot = -2059599.8083 BOND = 21940.9334 ANGLE = 58393.7642 DIHED = 77587.7602 1-4 NB = 25675.8265 1-4 EEL = 340986.0844 VDWAALS = 217652.5273 EELEC = -2801836.7044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 72917.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526911.5517 EKtot = 532561.2498 EPtot = -2059472.8015 BOND = 22110.2158 ANGLE = 58631.1608 DIHED = 77546.8756 1-4 NB = 25621.0095 1-4 EEL = 341112.3318 VDWAALS = 217397.1344 EELEC = -2801891.5295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 72918.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526901.3943 EKtot = 532432.3057 EPtot = -2059333.7000 BOND = 22215.3075 ANGLE = 58470.3957 DIHED = 77406.7118 1-4 NB = 25718.5724 1-4 EEL = 341314.9433 VDWAALS = 216347.8538 EELEC = -2800807.4845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 72919.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526906.7262 EKtot = 532528.7784 EPtot = -2059435.5046 BOND = 22080.7075 ANGLE = 58787.5546 DIHED = 77191.8836 1-4 NB = 25631.6681 1-4 EEL = 340897.1990 VDWAALS = 217211.4656 EELEC = -2801235.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 72920.000 TEMP(K) = 347.56 PRESS = 0.0 Etot = -1526902.6236 EKtot = 531679.9674 EPtot = -2058582.5910 BOND = 22197.4882 ANGLE = 58987.5380 DIHED = 77507.7205 1-4 NB = 25634.8720 1-4 EEL = 340952.2705 VDWAALS = 218466.5482 EELEC = -2802329.0284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 72921.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526905.7775 EKtot = 533288.5288 EPtot = -2060194.3063 BOND = 22298.3110 ANGLE = 58742.8626 DIHED = 77476.9765 1-4 NB = 25571.5063 1-4 EEL = 341130.3821 VDWAALS = 217010.3776 EELEC = -2802424.7224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 72922.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526916.6831 EKtot = 532914.4251 EPtot = -2059831.1082 BOND = 22264.4937 ANGLE = 58268.7407 DIHED = 77267.5229 1-4 NB = 25551.8049 1-4 EEL = 341254.4659 VDWAALS = 216463.7188 EELEC = -2800901.8552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 72923.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526911.2878 EKtot = 532977.8933 EPtot = -2059889.1811 BOND = 21992.6070 ANGLE = 58328.7813 DIHED = 77306.3677 1-4 NB = 25623.9465 1-4 EEL = 341500.5254 VDWAALS = 217815.1146 EELEC = -2802456.5236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 72924.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526913.2746 EKtot = 533204.7090 EPtot = -2060117.9836 BOND = 21985.4838 ANGLE = 58218.4250 DIHED = 77201.0598 1-4 NB = 25746.2918 1-4 EEL = 341476.7586 VDWAALS = 217960.2949 EELEC = -2802706.2975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 72925.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526912.9819 EKtot = 532421.5787 EPtot = -2059334.5605 BOND = 22093.1715 ANGLE = 58502.9634 DIHED = 77486.0947 1-4 NB = 25517.7342 1-4 EEL = 340780.4054 VDWAALS = 217674.1363 EELEC = -2801389.0660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 72926.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526911.1710 EKtot = 532766.8252 EPtot = -2059677.9962 BOND = 21852.8458 ANGLE = 58616.1575 DIHED = 77374.9352 1-4 NB = 25765.8691 1-4 EEL = 341112.4000 VDWAALS = 217238.1881 EELEC = -2801638.3918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 72927.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526909.6281 EKtot = 533303.5817 EPtot = -2060213.2098 BOND = 22092.8118 ANGLE = 58334.0729 DIHED = 77545.8502 1-4 NB = 25852.2729 1-4 EEL = 341657.5060 VDWAALS = 218577.9541 EELEC = -2804273.6777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 72928.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526907.4503 EKtot = 532951.3747 EPtot = -2059858.8250 BOND = 22095.1528 ANGLE = 58577.1601 DIHED = 77232.9548 1-4 NB = 25718.3755 1-4 EEL = 341172.0502 VDWAALS = 217499.1878 EELEC = -2802153.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 72929.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526904.6391 EKtot = 533059.0036 EPtot = -2059963.6426 BOND = 21878.3068 ANGLE = 58731.4868 DIHED = 77440.6521 1-4 NB = 25628.5471 1-4 EEL = 341057.3651 VDWAALS = 217973.2811 EELEC = -2802673.2816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 72930.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526906.8795 EKtot = 533121.6795 EPtot = -2060028.5589 BOND = 22080.7824 ANGLE = 58757.8975 DIHED = 77403.2985 1-4 NB = 25724.9518 1-4 EEL = 341356.5751 VDWAALS = 219040.3963 EELEC = -2804392.4605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 72931.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526907.4536 EKtot = 532879.7267 EPtot = -2059787.1803 BOND = 22249.3782 ANGLE = 58307.8740 DIHED = 77434.1227 1-4 NB = 25703.0345 1-4 EEL = 341253.5165 VDWAALS = 216528.3502 EELEC = -2801263.4563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 72932.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526905.9050 EKtot = 532718.2911 EPtot = -2059624.1961 BOND = 22123.0200 ANGLE = 58265.5893 DIHED = 77459.0129 1-4 NB = 25565.9421 1-4 EEL = 341216.8605 VDWAALS = 216428.9569 EELEC = -2800683.5778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 72933.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526909.4275 EKtot = 534082.0328 EPtot = -2060991.4603 BOND = 21958.5705 ANGLE = 58343.6666 DIHED = 77413.0799 1-4 NB = 25720.5130 1-4 EEL = 341160.8100 VDWAALS = 218757.6250 EELEC = -2804345.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 72934.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526910.9167 EKtot = 532972.9659 EPtot = -2059883.8826 BOND = 22382.3580 ANGLE = 58256.3223 DIHED = 77340.3875 1-4 NB = 25621.5978 1-4 EEL = 341148.5369 VDWAALS = 217606.4549 EELEC = -2802239.5399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 72935.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526906.6687 EKtot = 533725.3421 EPtot = -2060632.0108 BOND = 22053.4724 ANGLE = 58514.1342 DIHED = 77338.3684 1-4 NB = 25720.8592 1-4 EEL = 341147.0932 VDWAALS = 217308.3517 EELEC = -2802714.2899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 72936.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526905.1027 EKtot = 532619.1276 EPtot = -2059524.2303 BOND = 21981.5907 ANGLE = 58402.9576 DIHED = 77322.4187 1-4 NB = 25728.9969 1-4 EEL = 341531.5403 VDWAALS = 217209.6829 EELEC = -2801701.4174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 72937.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526909.3950 EKtot = 533051.5159 EPtot = -2059960.9109 BOND = 21930.0953 ANGLE = 58554.9180 DIHED = 77509.9676 1-4 NB = 25640.2286 1-4 EEL = 341323.6008 VDWAALS = 218181.3281 EELEC = -2803101.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 72938.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526910.6423 EKtot = 532511.4517 EPtot = -2059422.0941 BOND = 21909.4121 ANGLE = 58841.4454 DIHED = 77460.3576 1-4 NB = 25625.5283 1-4 EEL = 341008.0153 VDWAALS = 216352.3524 EELEC = -2800619.2051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 72939.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526912.0513 EKtot = 532680.7659 EPtot = -2059592.8173 BOND = 22231.9189 ANGLE = 58490.6463 DIHED = 77234.7100 1-4 NB = 25685.5275 1-4 EEL = 340966.8614 VDWAALS = 218144.9538 EELEC = -2802347.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 72940.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526908.4100 EKtot = 533099.7815 EPtot = -2060008.1915 BOND = 22240.0475 ANGLE = 58525.0496 DIHED = 77308.6670 1-4 NB = 25794.3685 1-4 EEL = 340984.5260 VDWAALS = 218760.6007 EELEC = -2803621.4508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 72941.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526911.4385 EKtot = 533182.3096 EPtot = -2060093.7481 BOND = 21904.8284 ANGLE = 58463.5250 DIHED = 77342.3490 1-4 NB = 25704.9273 1-4 EEL = 341379.1979 VDWAALS = 217249.2369 EELEC = -2802137.8126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 72942.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526916.4402 EKtot = 533190.2391 EPtot = -2060106.6793 BOND = 21976.9539 ANGLE = 58633.5066 DIHED = 77304.5353 1-4 NB = 25619.1951 1-4 EEL = 340940.7542 VDWAALS = 217634.4844 EELEC = -2802216.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 72943.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526906.8394 EKtot = 532477.9768 EPtot = -2059384.8162 BOND = 22267.0778 ANGLE = 58196.3733 DIHED = 77324.1089 1-4 NB = 25742.6928 1-4 EEL = 340862.6929 VDWAALS = 216548.3208 EELEC = -2800326.0827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 72944.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526903.7058 EKtot = 532469.7458 EPtot = -2059373.4516 BOND = 22046.1249 ANGLE = 58750.8615 DIHED = 77358.5595 1-4 NB = 25709.2527 1-4 EEL = 340984.3559 VDWAALS = 218076.8753 EELEC = -2802299.4816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 72945.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526905.7967 EKtot = 532930.7295 EPtot = -2059836.5262 BOND = 22270.8384 ANGLE = 58320.3927 DIHED = 77299.1392 1-4 NB = 25664.0886 1-4 EEL = 341022.0777 VDWAALS = 216389.2781 EELEC = -2800802.3409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 72946.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526907.7388 EKtot = 533190.6323 EPtot = -2060098.3712 BOND = 21882.6357 ANGLE = 58697.9664 DIHED = 77416.9809 1-4 NB = 25786.8408 1-4 EEL = 341372.2702 VDWAALS = 216853.9349 EELEC = -2802109.0001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 72947.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526904.1902 EKtot = 532532.1945 EPtot = -2059436.3847 BOND = 22100.7314 ANGLE = 58644.7017 DIHED = 77293.4451 1-4 NB = 25676.9338 1-4 EEL = 341068.5193 VDWAALS = 215679.2822 EELEC = -2799899.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 72948.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1526910.6708 EKtot = 531896.9783 EPtot = -2058807.6491 BOND = 22263.8795 ANGLE = 58469.8041 DIHED = 77286.3469 1-4 NB = 25770.1072 1-4 EEL = 340982.5436 VDWAALS = 216064.9021 EELEC = -2799645.2326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 72949.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526905.9105 EKtot = 533241.7338 EPtot = -2060147.6443 BOND = 22072.9369 ANGLE = 58598.3569 DIHED = 77483.9616 1-4 NB = 25688.7339 1-4 EEL = 341441.0237 VDWAALS = 216295.3084 EELEC = -2801727.9657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 72950.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526912.3852 EKtot = 532830.8714 EPtot = -2059743.2566 BOND = 21935.0234 ANGLE = 58729.8520 DIHED = 77307.5544 1-4 NB = 25742.2555 1-4 EEL = 341375.3916 VDWAALS = 217157.5074 EELEC = -2801990.8408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 72951.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526908.1050 EKtot = 532604.3896 EPtot = -2059512.4947 BOND = 21939.6551 ANGLE = 58708.4648 DIHED = 77527.9887 1-4 NB = 25630.4266 1-4 EEL = 340765.0384 VDWAALS = 218807.5845 EELEC = -2802891.6529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 72952.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526915.8156 EKtot = 532897.5590 EPtot = -2059813.3745 BOND = 21827.4552 ANGLE = 58720.3264 DIHED = 77543.1930 1-4 NB = 25585.0060 1-4 EEL = 341029.6013 VDWAALS = 215951.5049 EELEC = -2800470.4613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 72953.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526907.3520 EKtot = 533473.7085 EPtot = -2060381.0605 BOND = 22100.9203 ANGLE = 58655.2618 DIHED = 77247.9247 1-4 NB = 25742.8282 1-4 EEL = 341057.3029 VDWAALS = 216138.1492 EELEC = -2801323.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 72954.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526905.4935 EKtot = 532841.1328 EPtot = -2059746.6263 BOND = 22227.0632 ANGLE = 58687.0129 DIHED = 77264.1773 1-4 NB = 25655.2957 1-4 EEL = 341264.3839 VDWAALS = 217591.0300 EELEC = -2802435.5894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 72955.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526904.0461 EKtot = 532478.7686 EPtot = -2059382.8147 BOND = 22234.7654 ANGLE = 58869.8787 DIHED = 77322.1470 1-4 NB = 25653.5702 1-4 EEL = 340926.0539 VDWAALS = 217014.0206 EELEC = -2801403.2505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 72956.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526909.0259 EKtot = 532993.2615 EPtot = -2059902.2874 BOND = 22110.3600 ANGLE = 58546.3515 DIHED = 77406.7641 1-4 NB = 25641.7520 1-4 EEL = 341238.9515 VDWAALS = 219403.5193 EELEC = -2804249.9857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 72957.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526909.0311 EKtot = 532581.8868 EPtot = -2059490.9179 BOND = 22096.2553 ANGLE = 58681.1461 DIHED = 77338.9621 1-4 NB = 25629.9453 1-4 EEL = 341052.5351 VDWAALS = 215127.8071 EELEC = -2799417.5689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 72958.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526909.4295 EKtot = 532994.9351 EPtot = -2059904.3646 BOND = 21856.3353 ANGLE = 58763.2624 DIHED = 77301.2419 1-4 NB = 25743.2376 1-4 EEL = 341052.1512 VDWAALS = 217880.2655 EELEC = -2802500.8586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 72959.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526910.0352 EKtot = 533171.8551 EPtot = -2060081.8903 BOND = 22143.4930 ANGLE = 58335.6780 DIHED = 77498.6819 1-4 NB = 25601.7692 1-4 EEL = 341413.3706 VDWAALS = 219194.8162 EELEC = -2804269.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 72960.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526912.3199 EKtot = 533165.9382 EPtot = -2060078.2581 BOND = 22274.9582 ANGLE = 58476.7061 DIHED = 77494.9030 1-4 NB = 25719.1180 1-4 EEL = 341177.2051 VDWAALS = 217330.8411 EELEC = -2802551.9896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 72961.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526908.8370 EKtot = 533188.0903 EPtot = -2060096.9273 BOND = 22311.3404 ANGLE = 58589.7694 DIHED = 77436.5357 1-4 NB = 25349.5028 1-4 EEL = 341035.4694 VDWAALS = 216728.9224 EELEC = -2801548.4673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 72962.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526907.5794 EKtot = 533323.2588 EPtot = -2060230.8382 BOND = 21990.1016 ANGLE = 58414.7182 DIHED = 77433.2111 1-4 NB = 25818.9275 1-4 EEL = 341479.8389 VDWAALS = 217242.9489 EELEC = -2802610.5843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 72963.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526906.4221 EKtot = 533070.9712 EPtot = -2059977.3933 BOND = 21921.8877 ANGLE = 58683.9891 DIHED = 77280.1098 1-4 NB = 25733.3591 1-4 EEL = 341398.7810 VDWAALS = 216737.0296 EELEC = -2801732.5495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 72964.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526903.2006 EKtot = 533016.9177 EPtot = -2059920.1183 BOND = 22081.5878 ANGLE = 58615.6763 DIHED = 77382.7385 1-4 NB = 25723.8310 1-4 EEL = 341264.0402 VDWAALS = 217716.3113 EELEC = -2802704.3034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 72965.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526906.6221 EKtot = 533152.1462 EPtot = -2060058.7683 BOND = 22012.1454 ANGLE = 58639.0841 DIHED = 77538.5844 1-4 NB = 25686.4970 1-4 EEL = 341058.5714 VDWAALS = 216566.9141 EELEC = -2801560.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 72966.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526901.3878 EKtot = 532170.1809 EPtot = -2059071.5687 BOND = 22088.9381 ANGLE = 58677.9284 DIHED = 77376.2932 1-4 NB = 25660.3196 1-4 EEL = 341276.9540 VDWAALS = 217655.8473 EELEC = -2801807.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 72967.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526907.9480 EKtot = 532784.4173 EPtot = -2059692.3653 BOND = 22017.8370 ANGLE = 58219.8436 DIHED = 77107.6289 1-4 NB = 25684.4762 1-4 EEL = 341332.8150 VDWAALS = 217322.0158 EELEC = -2801376.9817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 72968.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526909.8138 EKtot = 532278.6306 EPtot = -2059188.4445 BOND = 21967.6270 ANGLE = 58665.7044 DIHED = 77353.5834 1-4 NB = 25743.4695 1-4 EEL = 341291.2482 VDWAALS = 216919.3898 EELEC = -2801129.4668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 72969.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526906.2097 EKtot = 533688.3220 EPtot = -2060594.5317 BOND = 22051.1383 ANGLE = 58311.1489 DIHED = 77408.0802 1-4 NB = 25803.0741 1-4 EEL = 341476.7700 VDWAALS = 219268.7610 EELEC = -2804913.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 72970.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526908.1989 EKtot = 533543.7823 EPtot = -2060451.9812 BOND = 22054.7623 ANGLE = 58428.8783 DIHED = 77262.1367 1-4 NB = 25668.7086 1-4 EEL = 341236.3716 VDWAALS = 218491.7081 EELEC = -2803594.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 72971.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526908.9245 EKtot = 532535.1196 EPtot = -2059444.0441 BOND = 22025.4306 ANGLE = 58044.8631 DIHED = 77296.9507 1-4 NB = 25855.8718 1-4 EEL = 341191.5320 VDWAALS = 215874.9492 EELEC = -2799733.6416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 72972.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526907.6016 EKtot = 532765.8462 EPtot = -2059673.4478 BOND = 22124.3585 ANGLE = 58467.9463 DIHED = 77408.8682 1-4 NB = 25674.6272 1-4 EEL = 341347.2140 VDWAALS = 216448.7129 EELEC = -2801145.1750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 72973.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526911.8138 EKtot = 533364.3664 EPtot = -2060276.1802 BOND = 22024.4204 ANGLE = 58772.2784 DIHED = 77456.8715 1-4 NB = 25612.5151 1-4 EEL = 341099.7929 VDWAALS = 217381.6793 EELEC = -2802623.7378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 72974.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526903.2056 EKtot = 532326.8415 EPtot = -2059230.0472 BOND = 21922.7065 ANGLE = 58519.6507 DIHED = 77508.3989 1-4 NB = 25670.1390 1-4 EEL = 341100.2255 VDWAALS = 217662.4548 EELEC = -2801613.6226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 72975.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526909.8714 EKtot = 533547.4118 EPtot = -2060457.2833 BOND = 22038.5678 ANGLE = 58117.3530 DIHED = 77462.6807 1-4 NB = 25581.9840 1-4 EEL = 341046.9851 VDWAALS = 218245.3738 EELEC = -2802950.2277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 72976.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526908.5063 EKtot = 532367.8898 EPtot = -2059276.3961 BOND = 22040.8237 ANGLE = 58514.9520 DIHED = 77428.3557 1-4 NB = 25624.1451 1-4 EEL = 340916.1110 VDWAALS = 217340.2160 EELEC = -2801140.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 72977.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526912.3267 EKtot = 532681.4735 EPtot = -2059593.8002 BOND = 22079.6883 ANGLE = 58529.0850 DIHED = 77355.1545 1-4 NB = 25659.0591 1-4 EEL = 341005.1040 VDWAALS = 218770.7054 EELEC = -2802992.5964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 72978.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526913.9104 EKtot = 532392.3413 EPtot = -2059306.2517 BOND = 21863.1929 ANGLE = 58576.0910 DIHED = 77322.5549 1-4 NB = 25639.7101 1-4 EEL = 341135.6233 VDWAALS = 216200.4091 EELEC = -2800043.8329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 72979.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526908.7711 EKtot = 532634.2200 EPtot = -2059542.9911 BOND = 22113.6694 ANGLE = 58201.6646 DIHED = 77425.0669 1-4 NB = 25631.1306 1-4 EEL = 341234.9410 VDWAALS = 217583.9802 EELEC = -2801733.4439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 72980.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526911.8389 EKtot = 533003.0277 EPtot = -2059914.8666 BOND = 21954.2313 ANGLE = 58389.3175 DIHED = 77466.1767 1-4 NB = 25703.2393 1-4 EEL = 341025.7851 VDWAALS = 217831.1139 EELEC = -2802284.7306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 72981.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526904.5891 EKtot = 532794.1656 EPtot = -2059698.7547 BOND = 21998.3638 ANGLE = 58652.4321 DIHED = 77449.2005 1-4 NB = 25655.0974 1-4 EEL = 341092.7371 VDWAALS = 217102.2902 EELEC = -2801648.8758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 72982.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526911.2132 EKtot = 534047.9988 EPtot = -2060959.2120 BOND = 22060.9014 ANGLE = 58402.9124 DIHED = 77338.5052 1-4 NB = 25588.8837 1-4 EEL = 341066.6013 VDWAALS = 217698.6661 EELEC = -2803115.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 72983.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526903.6062 EKtot = 532549.3383 EPtot = -2059452.9445 BOND = 22146.5869 ANGLE = 58191.4166 DIHED = 77365.2435 1-4 NB = 25684.9067 1-4 EEL = 341006.8640 VDWAALS = 216256.7262 EELEC = -2800104.6883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 72984.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526905.2461 EKtot = 532387.5853 EPtot = -2059292.8314 BOND = 22001.5206 ANGLE = 58534.0926 DIHED = 77445.4536 1-4 NB = 25603.1612 1-4 EEL = 341146.6485 VDWAALS = 216524.1980 EELEC = -2800547.9059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 72985.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526914.0689 EKtot = 533477.3342 EPtot = -2060391.4031 BOND = 21880.0712 ANGLE = 58241.6736 DIHED = 77426.0825 1-4 NB = 25574.8422 1-4 EEL = 340990.2764 VDWAALS = 215921.9067 EELEC = -2800426.2557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 72986.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526913.2701 EKtot = 533306.4322 EPtot = -2060219.7022 BOND = 22130.2511 ANGLE = 58148.2892 DIHED = 77384.3897 1-4 NB = 25523.1060 1-4 EEL = 340975.4953 VDWAALS = 218362.1256 EELEC = -2802743.3592 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 72987.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526907.9131 EKtot = 532974.1083 EPtot = -2059882.0214 BOND = 21960.4551 ANGLE = 58432.5244 DIHED = 77379.3283 1-4 NB = 25623.6312 1-4 EEL = 341145.6197 VDWAALS = 216872.3636 EELEC = -2801295.9438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 72988.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526910.6284 EKtot = 533452.9590 EPtot = -2060363.5874 BOND = 22028.0736 ANGLE = 58376.4924 DIHED = 77508.4690 1-4 NB = 25640.1061 1-4 EEL = 341399.4737 VDWAALS = 216987.0285 EELEC = -2802303.2308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 72989.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526905.6342 EKtot = 532845.7283 EPtot = -2059751.3625 BOND = 22102.1236 ANGLE = 58703.7425 DIHED = 77359.7440 1-4 NB = 25657.4978 1-4 EEL = 340993.6218 VDWAALS = 217234.3090 EELEC = -2801802.4012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 72990.000 TEMP(K) = 347.56 PRESS = 0.0 Etot = -1526907.0057 EKtot = 531677.1276 EPtot = -2058584.1333 BOND = 21981.4766 ANGLE = 58565.4119 DIHED = 77364.0550 1-4 NB = 25689.1715 1-4 EEL = 341156.7123 VDWAALS = 218108.5440 EELEC = -2801449.5046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 72991.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526911.2257 EKtot = 532805.8648 EPtot = -2059717.0906 BOND = 21953.3760 ANGLE = 58208.9239 DIHED = 77485.3811 1-4 NB = 25530.9079 1-4 EEL = 341488.0282 VDWAALS = 217520.9721 EELEC = -2801904.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 72992.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526907.0220 EKtot = 533175.7062 EPtot = -2060082.7282 BOND = 22052.0255 ANGLE = 58510.4363 DIHED = 77507.9915 1-4 NB = 25707.9281 1-4 EEL = 341426.1855 VDWAALS = 217615.6214 EELEC = -2802902.9166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 72993.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526908.9553 EKtot = 532236.4992 EPtot = -2059145.4545 BOND = 22038.6736 ANGLE = 58525.9876 DIHED = 77345.8765 1-4 NB = 25614.4592 1-4 EEL = 341271.9910 VDWAALS = 216681.7174 EELEC = -2800624.1599 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 72994.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526914.3034 EKtot = 532879.5490 EPtot = -2059793.8525 BOND = 21910.0767 ANGLE = 58534.5798 DIHED = 77429.1758 1-4 NB = 25677.1303 1-4 EEL = 341082.0742 VDWAALS = 217453.7628 EELEC = -2801880.6520 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 72995.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526905.5380 EKtot = 532895.4332 EPtot = -2059800.9712 BOND = 22064.1800 ANGLE = 58250.3279 DIHED = 77369.0718 1-4 NB = 25635.4667 1-4 EEL = 340811.4053 VDWAALS = 217909.9214 EELEC = -2801841.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 72996.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526906.2855 EKtot = 532324.1122 EPtot = -2059230.3977 BOND = 21992.9662 ANGLE = 58637.9127 DIHED = 77424.0077 1-4 NB = 25579.5893 1-4 EEL = 340663.8857 VDWAALS = 216507.2496 EELEC = -2800036.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 72997.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526911.3896 EKtot = 532539.6918 EPtot = -2059451.0814 BOND = 22046.4623 ANGLE = 58689.4169 DIHED = 77517.8516 1-4 NB = 25785.4278 1-4 EEL = 340866.7476 VDWAALS = 216547.8439 EELEC = -2800904.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 72998.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526914.2634 EKtot = 533397.5904 EPtot = -2060311.8538 BOND = 22018.0714 ANGLE = 58493.7015 DIHED = 77455.1222 1-4 NB = 25737.3523 1-4 EEL = 341056.1675 VDWAALS = 216238.9822 EELEC = -2801311.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 72999.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526909.6940 EKtot = 532106.9044 EPtot = -2059016.5985 BOND = 22219.6094 ANGLE = 58692.5231 DIHED = 77348.7099 1-4 NB = 25590.5800 1-4 EEL = 340909.6943 VDWAALS = 217360.1776 EELEC = -2801137.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 73000.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526911.8398 EKtot = 532929.7437 EPtot = -2059841.5835 BOND = 22002.8200 ANGLE = 58270.9193 DIHED = 77391.4043 1-4 NB = 25778.5753 1-4 EEL = 340798.5070 VDWAALS = 217088.3363 EELEC = -2801172.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 73001.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526906.4420 EKtot = 532590.8276 EPtot = -2059497.2696 BOND = 22263.5660 ANGLE = 58521.1017 DIHED = 77456.1995 1-4 NB = 25723.3251 1-4 EEL = 341047.4436 VDWAALS = 218035.8001 EELEC = -2802544.7055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 73002.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526911.0095 EKtot = 533644.0355 EPtot = -2060555.0450 BOND = 22076.0800 ANGLE = 58438.0996 DIHED = 77286.2459 1-4 NB = 25697.2705 1-4 EEL = 341314.2625 VDWAALS = 216877.0868 EELEC = -2802244.0904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 73003.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526915.0040 EKtot = 532900.7980 EPtot = -2059815.8019 BOND = 22135.7517 ANGLE = 58587.6389 DIHED = 77274.6864 1-4 NB = 25590.3376 1-4 EEL = 340783.6959 VDWAALS = 217772.0739 EELEC = -2801959.9863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 73004.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526914.4714 EKtot = 533249.4519 EPtot = -2060163.9233 BOND = 21956.6862 ANGLE = 58409.2727 DIHED = 77281.2019 1-4 NB = 25635.7467 1-4 EEL = 341089.5925 VDWAALS = 217427.1683 EELEC = -2801963.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 73005.000 TEMP(K) = 347.60 PRESS = 0.0 Etot = -1526909.5533 EKtot = 531727.6285 EPtot = -2058637.1818 BOND = 21826.0655 ANGLE = 58569.4968 DIHED = 77412.6760 1-4 NB = 25555.1892 1-4 EEL = 340936.3084 VDWAALS = 217646.1024 EELEC = -2800583.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 73006.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526909.3136 EKtot = 532682.8507 EPtot = -2059592.1643 BOND = 21887.6898 ANGLE = 58560.3012 DIHED = 77383.5043 1-4 NB = 25644.9452 1-4 EEL = 341106.2589 VDWAALS = 216641.0743 EELEC = -2800815.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 73007.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526915.4004 EKtot = 533055.2293 EPtot = -2059970.6298 BOND = 21951.3473 ANGLE = 58445.1271 DIHED = 77520.9052 1-4 NB = 25658.2125 1-4 EEL = 341168.9535 VDWAALS = 216340.3559 EELEC = -2801055.5313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5122E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 73008.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526902.4564 EKtot = 532354.5230 EPtot = -2059256.9794 BOND = 22178.3406 ANGLE = 58947.0550 DIHED = 77384.5522 1-4 NB = 25684.5912 1-4 EEL = 340931.2721 VDWAALS = 217729.0013 EELEC = -2802111.7918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 73009.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526906.2277 EKtot = 532849.6852 EPtot = -2059755.9129 BOND = 21965.3791 ANGLE = 58632.7586 DIHED = 77480.7804 1-4 NB = 25654.3008 1-4 EEL = 340630.7179 VDWAALS = 217901.6353 EELEC = -2802021.4850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 73010.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526909.9586 EKtot = 532657.8492 EPtot = -2059567.8077 BOND = 22003.4333 ANGLE = 58303.4132 DIHED = 77436.3594 1-4 NB = 25726.0353 1-4 EEL = 341140.9822 VDWAALS = 216779.9394 EELEC = -2800957.9706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 73011.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526908.4286 EKtot = 532131.9339 EPtot = -2059040.3625 BOND = 22141.8181 ANGLE = 58538.4892 DIHED = 77387.7494 1-4 NB = 25713.0969 1-4 EEL = 340617.2456 VDWAALS = 217583.3007 EELEC = -2801022.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 73012.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526910.7013 EKtot = 532820.3790 EPtot = -2059731.0803 BOND = 21892.4932 ANGLE = 58619.7225 DIHED = 77497.0144 1-4 NB = 25660.3285 1-4 EEL = 341157.7200 VDWAALS = 217382.8467 EELEC = -2801941.2056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 73013.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526908.2693 EKtot = 533115.4465 EPtot = -2060023.7158 BOND = 22113.6278 ANGLE = 58732.9504 DIHED = 77478.6511 1-4 NB = 25702.4286 1-4 EEL = 340813.0946 VDWAALS = 216670.2856 EELEC = -2801534.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 73014.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526901.7226 EKtot = 532562.6085 EPtot = -2059464.3311 BOND = 22182.6394 ANGLE = 58570.6370 DIHED = 77389.2123 1-4 NB = 25641.3430 1-4 EEL = 340953.7606 VDWAALS = 217378.0347 EELEC = -2801579.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 73015.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526910.4815 EKtot = 533240.5942 EPtot = -2060151.0757 BOND = 21943.0209 ANGLE = 58329.7322 DIHED = 77496.7297 1-4 NB = 25564.5386 1-4 EEL = 341124.4440 VDWAALS = 217396.5224 EELEC = -2802006.0634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 73016.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526906.5974 EKtot = 532642.5893 EPtot = -2059549.1867 BOND = 21892.0528 ANGLE = 58242.8837 DIHED = 77582.0053 1-4 NB = 25726.8688 1-4 EEL = 341101.1517 VDWAALS = 216786.5864 EELEC = -2800880.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 73017.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526906.4678 EKtot = 533692.4475 EPtot = -2060598.9153 BOND = 22155.2505 ANGLE = 58396.3409 DIHED = 77367.5204 1-4 NB = 25687.3664 1-4 EEL = 341130.5795 VDWAALS = 217278.1748 EELEC = -2802614.1479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 73018.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526911.5250 EKtot = 533533.4290 EPtot = -2060444.9540 BOND = 21889.3612 ANGLE = 58569.3485 DIHED = 77405.6182 1-4 NB = 25696.7563 1-4 EEL = 341042.6168 VDWAALS = 216310.9931 EELEC = -2801359.6480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 73019.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526906.0213 EKtot = 532349.0420 EPtot = -2059255.0633 BOND = 21925.4970 ANGLE = 58591.1323 DIHED = 77273.7388 1-4 NB = 25717.1639 1-4 EEL = 341037.8651 VDWAALS = 217470.1631 EELEC = -2801270.6234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 73020.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526906.6067 EKtot = 532514.0912 EPtot = -2059420.6979 BOND = 21940.7013 ANGLE = 58474.9798 DIHED = 77454.3043 1-4 NB = 25671.5036 1-4 EEL = 341054.9948 VDWAALS = 217190.7258 EELEC = -2801207.9075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 73021.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526903.1652 EKtot = 532402.3537 EPtot = -2059305.5189 BOND = 22201.7210 ANGLE = 58498.8780 DIHED = 77361.2155 1-4 NB = 25592.0647 1-4 EEL = 340832.3533 VDWAALS = 217951.8164 EELEC = -2801743.5678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 73022.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526899.1959 EKtot = 532395.7052 EPtot = -2059294.9012 BOND = 22295.6656 ANGLE = 58589.6546 DIHED = 77257.0163 1-4 NB = 25671.7413 1-4 EEL = 340966.7964 VDWAALS = 217059.9613 EELEC = -2801135.7366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 73023.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526906.2642 EKtot = 532645.2854 EPtot = -2059551.5496 BOND = 22125.2820 ANGLE = 58741.8646 DIHED = 77469.9505 1-4 NB = 25694.7630 1-4 EEL = 340970.5319 VDWAALS = 216410.0497 EELEC = -2800963.9913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 73024.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526895.2042 EKtot = 533062.7305 EPtot = -2059957.9347 BOND = 22138.0908 ANGLE = 58596.2775 DIHED = 77445.0767 1-4 NB = 25742.2824 1-4 EEL = 341074.8097 VDWAALS = 218182.9060 EELEC = -2803137.3778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 73025.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526904.9163 EKtot = 532569.9615 EPtot = -2059474.8778 BOND = 22048.8396 ANGLE = 58652.9043 DIHED = 77250.2487 1-4 NB = 25453.6014 1-4 EEL = 340818.2198 VDWAALS = 217318.7630 EELEC = -2801017.4546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 73026.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526908.0012 EKtot = 533225.3421 EPtot = -2060133.3433 BOND = 22069.6373 ANGLE = 58740.8223 DIHED = 77421.1979 1-4 NB = 25676.1045 1-4 EEL = 340869.1160 VDWAALS = 217436.4783 EELEC = -2802346.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 73027.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526909.7697 EKtot = 533468.0328 EPtot = -2060377.8026 BOND = 22064.8882 ANGLE = 58552.9929 DIHED = 77216.5054 1-4 NB = 25550.5757 1-4 EEL = 340889.4589 VDWAALS = 217567.0885 EELEC = -2802219.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 73028.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526909.2434 EKtot = 532475.6904 EPtot = -2059384.9338 BOND = 22172.1213 ANGLE = 58462.9064 DIHED = 77414.5326 1-4 NB = 25633.9292 1-4 EEL = 340851.4202 VDWAALS = 216711.6087 EELEC = -2800631.4522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 73029.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526910.4716 EKtot = 532878.5875 EPtot = -2059789.0590 BOND = 22016.7871 ANGLE = 58559.9683 DIHED = 77452.3207 1-4 NB = 25632.7475 1-4 EEL = 341063.4037 VDWAALS = 217170.0908 EELEC = -2801684.3772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 73030.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526910.1204 EKtot = 532772.5194 EPtot = -2059682.6398 BOND = 22036.6715 ANGLE = 58458.4357 DIHED = 77353.1730 1-4 NB = 25601.7017 1-4 EEL = 340982.2651 VDWAALS = 216678.0571 EELEC = -2800792.9440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 73031.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526909.8703 EKtot = 532766.1165 EPtot = -2059675.9868 BOND = 21969.9921 ANGLE = 58465.5464 DIHED = 77400.9177 1-4 NB = 25733.0731 1-4 EEL = 340985.7590 VDWAALS = 216886.3570 EELEC = -2801117.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 73032.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526913.1979 EKtot = 533740.6987 EPtot = -2060653.8966 BOND = 22054.0235 ANGLE = 58296.7066 DIHED = 77327.3827 1-4 NB = 25497.2930 1-4 EEL = 340955.2257 VDWAALS = 216036.1674 EELEC = -2800820.6955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 73033.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526904.4955 EKtot = 532324.9236 EPtot = -2059229.4192 BOND = 22157.6455 ANGLE = 58781.1849 DIHED = 77363.5377 1-4 NB = 25514.8150 1-4 EEL = 341161.6529 VDWAALS = 217672.1862 EELEC = -2801880.4414 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 73034.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526904.5897 EKtot = 532606.4958 EPtot = -2059511.0854 BOND = 22010.8114 ANGLE = 58453.8298 DIHED = 77471.1984 1-4 NB = 25726.9882 1-4 EEL = 341093.9291 VDWAALS = 218209.8450 EELEC = -2802477.6873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 73035.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526901.5598 EKtot = 532901.4258 EPtot = -2059802.9856 BOND = 21973.9020 ANGLE = 58682.3424 DIHED = 77435.0789 1-4 NB = 25745.8972 1-4 EEL = 340877.2355 VDWAALS = 217271.5006 EELEC = -2801788.9421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 73036.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526901.1548 EKtot = 532355.3194 EPtot = -2059256.4742 BOND = 21995.6968 ANGLE = 58853.4081 DIHED = 77506.3962 1-4 NB = 25658.8623 1-4 EEL = 340780.3720 VDWAALS = 216634.4855 EELEC = -2800685.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 73037.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526912.7817 EKtot = 533639.0924 EPtot = -2060551.8741 BOND = 21839.8713 ANGLE = 58481.0466 DIHED = 77457.7092 1-4 NB = 25646.4786 1-4 EEL = 340936.0214 VDWAALS = 217883.3947 EELEC = -2802796.3961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 73038.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526907.7855 EKtot = 532916.6178 EPtot = -2059824.4032 BOND = 21986.5968 ANGLE = 58508.7656 DIHED = 77287.0498 1-4 NB = 25655.2558 1-4 EEL = 341139.1361 VDWAALS = 216292.2271 EELEC = -2800693.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 73039.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526907.0157 EKtot = 532883.7202 EPtot = -2059790.7359 BOND = 22275.6080 ANGLE = 58397.4343 DIHED = 77341.6837 1-4 NB = 25729.7549 1-4 EEL = 341167.6460 VDWAALS = 217680.9292 EELEC = -2802383.7920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 73040.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526910.3036 EKtot = 533051.9374 EPtot = -2059962.2409 BOND = 22144.5946 ANGLE = 58466.3861 DIHED = 77396.2968 1-4 NB = 25702.7750 1-4 EEL = 340912.2579 VDWAALS = 216959.7579 EELEC = -2801544.3094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 73041.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526910.3819 EKtot = 532999.5194 EPtot = -2059909.9013 BOND = 22063.0611 ANGLE = 58680.1128 DIHED = 77386.9201 1-4 NB = 25711.9485 1-4 EEL = 340855.0393 VDWAALS = 217036.2626 EELEC = -2801643.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 73042.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526910.0714 EKtot = 533120.3194 EPtot = -2060030.3908 BOND = 22122.4833 ANGLE = 58702.2251 DIHED = 77323.8147 1-4 NB = 25706.0650 1-4 EEL = 340815.1096 VDWAALS = 216802.8871 EELEC = -2801502.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 73043.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526909.5699 EKtot = 533020.9005 EPtot = -2059930.4704 BOND = 22131.5394 ANGLE = 58816.5338 DIHED = 77330.3372 1-4 NB = 25628.9509 1-4 EEL = 340501.0376 VDWAALS = 217757.4188 EELEC = -2802096.2880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 73044.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526902.6743 EKtot = 533148.4006 EPtot = -2060051.0749 BOND = 22085.8018 ANGLE = 58562.8100 DIHED = 77466.8000 1-4 NB = 25636.3569 1-4 EEL = 340909.0119 VDWAALS = 217164.1291 EELEC = -2801875.9845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 73045.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526899.9693 EKtot = 533014.9814 EPtot = -2059914.9507 BOND = 22128.4115 ANGLE = 58508.5295 DIHED = 77229.3626 1-4 NB = 25624.8882 1-4 EEL = 340918.9587 VDWAALS = 216723.3472 EELEC = -2801048.4484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 73046.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526906.6376 EKtot = 532554.6142 EPtot = -2059461.2518 BOND = 22167.3640 ANGLE = 58527.3287 DIHED = 77415.7015 1-4 NB = 25592.1357 1-4 EEL = 340936.3847 VDWAALS = 217832.3499 EELEC = -2801932.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 73047.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526903.2771 EKtot = 532526.7999 EPtot = -2059430.0770 BOND = 22030.2145 ANGLE = 58532.3943 DIHED = 77442.1134 1-4 NB = 25667.8574 1-4 EEL = 340989.4329 VDWAALS = 217496.9605 EELEC = -2801589.0502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 73048.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526900.9066 EKtot = 532491.1660 EPtot = -2059392.0726 BOND = 22095.9643 ANGLE = 58544.6525 DIHED = 77243.4233 1-4 NB = 25682.4286 1-4 EEL = 341216.7672 VDWAALS = 218023.4516 EELEC = -2802198.7601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 73049.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526910.4949 EKtot = 533229.5019 EPtot = -2060139.9967 BOND = 21994.0909 ANGLE = 58514.7609 DIHED = 77495.9935 1-4 NB = 25649.9087 1-4 EEL = 340998.2702 VDWAALS = 216953.0547 EELEC = -2801746.0756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 73050.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526906.0139 EKtot = 532908.5067 EPtot = -2059814.5206 BOND = 21996.2833 ANGLE = 58555.8245 DIHED = 77355.3309 1-4 NB = 25538.1335 1-4 EEL = 341022.0337 VDWAALS = 216091.8527 EELEC = -2800373.9791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5072E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 73051.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526904.7592 EKtot = 533551.1644 EPtot = -2060455.9236 BOND = 21916.7966 ANGLE = 58495.3630 DIHED = 77384.7968 1-4 NB = 25689.1247 1-4 EEL = 340865.0404 VDWAALS = 216051.3826 EELEC = -2800858.4275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 73052.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526906.7481 EKtot = 532515.8117 EPtot = -2059422.5598 BOND = 21930.3012 ANGLE = 58293.8125 DIHED = 77226.5474 1-4 NB = 25668.7284 1-4 EEL = 341367.4947 VDWAALS = 215593.4576 EELEC = -2799502.9016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 73053.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526903.8095 EKtot = 533326.4016 EPtot = -2060230.2111 BOND = 22030.9246 ANGLE = 58311.4648 DIHED = 77455.4294 1-4 NB = 25564.3873 1-4 EEL = 341288.9382 VDWAALS = 216782.3089 EELEC = -2801663.6643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 73054.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526903.0085 EKtot = 532758.5342 EPtot = -2059661.5427 BOND = 22074.0841 ANGLE = 58363.2339 DIHED = 77427.1974 1-4 NB = 25634.3709 1-4 EEL = 341066.3422 VDWAALS = 217752.3413 EELEC = -2801979.1125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 73055.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526905.5152 EKtot = 533540.9177 EPtot = -2060446.4329 BOND = 21849.2078 ANGLE = 58402.7565 DIHED = 77519.2822 1-4 NB = 25753.0371 1-4 EEL = 341127.4156 VDWAALS = 217425.1432 EELEC = -2802523.2752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 73056.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526905.6853 EKtot = 532842.5030 EPtot = -2059748.1884 BOND = 21980.7456 ANGLE = 58553.5048 DIHED = 77399.0799 1-4 NB = 25706.3916 1-4 EEL = 341158.1965 VDWAALS = 217989.0951 EELEC = -2802535.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 73057.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526905.2256 EKtot = 533652.3729 EPtot = -2060557.5985 BOND = 22120.2760 ANGLE = 58622.5240 DIHED = 77266.6823 1-4 NB = 25618.2565 1-4 EEL = 340834.8182 VDWAALS = 215240.4655 EELEC = -2800260.6209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 73058.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526903.8573 EKtot = 533010.8507 EPtot = -2059914.7080 BOND = 22116.9915 ANGLE = 58374.8579 DIHED = 77239.3970 1-4 NB = 25704.0706 1-4 EEL = 341060.2267 VDWAALS = 217635.0286 EELEC = -2802045.2803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 73059.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526911.3261 EKtot = 532546.6507 EPtot = -2059457.9768 BOND = 22072.0282 ANGLE = 58454.9037 DIHED = 77231.5690 1-4 NB = 25613.1218 1-4 EEL = 341228.1804 VDWAALS = 216863.7855 EELEC = -2800921.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 73060.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1526909.0425 EKtot = 533934.1574 EPtot = -2060843.1999 BOND = 22043.2122 ANGLE = 58564.1912 DIHED = 77401.0719 1-4 NB = 25689.3400 1-4 EEL = 340722.5201 VDWAALS = 217464.6630 EELEC = -2802728.1983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 73061.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526908.6961 EKtot = 532383.8705 EPtot = -2059292.5665 BOND = 21955.1665 ANGLE = 58555.2438 DIHED = 77330.5363 1-4 NB = 25744.9952 1-4 EEL = 340879.7246 VDWAALS = 216418.3274 EELEC = -2800176.5603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 73062.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526909.1483 EKtot = 532346.5186 EPtot = -2059255.6669 BOND = 22086.8224 ANGLE = 58214.7206 DIHED = 77341.0499 1-4 NB = 25529.1918 1-4 EEL = 340955.7313 VDWAALS = 216090.2241 EELEC = -2799473.4069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 73063.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526906.1037 EKtot = 532406.3781 EPtot = -2059312.4818 BOND = 21974.7647 ANGLE = 58811.2459 DIHED = 77236.0049 1-4 NB = 25710.1506 1-4 EEL = 341160.7743 VDWAALS = 216269.9427 EELEC = -2800475.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 73064.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526906.7095 EKtot = 533146.5402 EPtot = -2060053.2497 BOND = 22283.3378 ANGLE = 58513.9478 DIHED = 77443.0171 1-4 NB = 25781.8654 1-4 EEL = 341241.9734 VDWAALS = 217960.4096 EELEC = -2803277.8008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 73065.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526910.1203 EKtot = 533298.9878 EPtot = -2060209.1081 BOND = 21981.8777 ANGLE = 58543.7790 DIHED = 77575.2560 1-4 NB = 25584.3158 1-4 EEL = 341128.8901 VDWAALS = 216711.5637 EELEC = -2801734.7904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 73066.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526907.6009 EKtot = 533148.8437 EPtot = -2060056.4446 BOND = 21944.2285 ANGLE = 58659.6401 DIHED = 77339.1148 1-4 NB = 25649.2458 1-4 EEL = 340895.0695 VDWAALS = 217966.1585 EELEC = -2802509.9018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 73067.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526902.7898 EKtot = 532081.4008 EPtot = -2058984.1907 BOND = 22169.6382 ANGLE = 58738.6718 DIHED = 77277.3182 1-4 NB = 25753.1118 1-4 EEL = 340880.6549 VDWAALS = 217600.3431 EELEC = -2801403.9286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 73068.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526906.5346 EKtot = 533628.9665 EPtot = -2060535.5011 BOND = 21984.7941 ANGLE = 58491.3026 DIHED = 77363.3396 1-4 NB = 25729.4250 1-4 EEL = 340766.8644 VDWAALS = 218303.7501 EELEC = -2803174.9769 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 73069.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526902.3008 EKtot = 532726.6273 EPtot = -2059628.9281 BOND = 22190.3592 ANGLE = 58672.7420 DIHED = 77393.0039 1-4 NB = 25581.0746 1-4 EEL = 341015.9480 VDWAALS = 216761.7082 EELEC = -2801243.7639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 73070.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526903.3756 EKtot = 532186.2709 EPtot = -2059089.6465 BOND = 21810.7476 ANGLE = 58532.9079 DIHED = 77287.4978 1-4 NB = 25770.6590 1-4 EEL = 341175.0194 VDWAALS = 217590.9872 EELEC = -2801257.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 73071.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526904.9229 EKtot = 533020.0234 EPtot = -2059924.9463 BOND = 22018.6631 ANGLE = 58469.1928 DIHED = 77374.9407 1-4 NB = 25792.2663 1-4 EEL = 340971.8539 VDWAALS = 216932.1616 EELEC = -2801484.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 73072.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526900.9699 EKtot = 533064.1338 EPtot = -2059965.1038 BOND = 22103.3220 ANGLE = 58593.0853 DIHED = 77393.3609 1-4 NB = 25615.7161 1-4 EEL = 340765.8023 VDWAALS = 218493.2915 EELEC = -2802929.6817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 73073.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526908.0240 EKtot = 533035.0534 EPtot = -2059943.0774 BOND = 22195.4073 ANGLE = 58373.9487 DIHED = 77233.9440 1-4 NB = 25708.6757 1-4 EEL = 341158.6791 VDWAALS = 217009.5621 EELEC = -2801623.2943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 73074.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526911.0911 EKtot = 532717.8767 EPtot = -2059628.9678 BOND = 21798.4380 ANGLE = 58678.3597 DIHED = 77279.8225 1-4 NB = 25639.2070 1-4 EEL = 341013.0325 VDWAALS = 218256.8134 EELEC = -2802294.6408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 73075.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526909.2185 EKtot = 532905.6056 EPtot = -2059814.8241 BOND = 22024.7139 ANGLE = 58630.0677 DIHED = 77415.2597 1-4 NB = 25603.4099 1-4 EEL = 340953.9477 VDWAALS = 217374.3432 EELEC = -2801816.5663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 73076.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526907.0616 EKtot = 533331.3830 EPtot = -2060238.4446 BOND = 22188.0888 ANGLE = 58431.2704 DIHED = 77450.7027 1-4 NB = 25677.7024 1-4 EEL = 341019.7482 VDWAALS = 217334.8156 EELEC = -2802340.7728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 73077.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526901.5378 EKtot = 532215.1395 EPtot = -2059116.6773 BOND = 22116.7714 ANGLE = 58919.4282 DIHED = 77396.0549 1-4 NB = 25815.2960 1-4 EEL = 341017.9374 VDWAALS = 216718.2933 EELEC = -2801100.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 73078.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526910.1269 EKtot = 533340.6277 EPtot = -2060250.7546 BOND = 22143.4496 ANGLE = 58599.0663 DIHED = 77175.2266 1-4 NB = 25700.6238 1-4 EEL = 340998.8217 VDWAALS = 217253.1953 EELEC = -2802121.1377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 73079.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526906.6816 EKtot = 533580.6086 EPtot = -2060487.2902 BOND = 22035.5562 ANGLE = 58641.8757 DIHED = 77467.7863 1-4 NB = 25756.5519 1-4 EEL = 341000.7419 VDWAALS = 218506.0312 EELEC = -2803895.8334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 73080.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526906.8783 EKtot = 533624.8893 EPtot = -2060531.7676 BOND = 21948.8144 ANGLE = 58345.7125 DIHED = 77352.9783 1-4 NB = 25711.6174 1-4 EEL = 341169.3447 VDWAALS = 216392.6499 EELEC = -2801452.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 73081.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526909.3632 EKtot = 532877.8853 EPtot = -2059787.2485 BOND = 22158.3684 ANGLE = 58494.7740 DIHED = 77595.2813 1-4 NB = 25821.9760 1-4 EEL = 341228.4705 VDWAALS = 216875.8346 EELEC = -2801961.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 73082.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526901.0237 EKtot = 532339.5569 EPtot = -2059240.5805 BOND = 22289.2757 ANGLE = 59063.2266 DIHED = 77324.1011 1-4 NB = 25582.3733 1-4 EEL = 340810.9058 VDWAALS = 216610.4301 EELEC = -2800920.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 73083.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526906.7052 EKtot = 532210.1931 EPtot = -2059116.8982 BOND = 22103.5435 ANGLE = 58594.4467 DIHED = 77392.6400 1-4 NB = 25636.8256 1-4 EEL = 341209.5140 VDWAALS = 216970.5776 EELEC = -2801024.4455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 73084.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526904.3139 EKtot = 533287.3605 EPtot = -2060191.6744 BOND = 22101.3154 ANGLE = 58703.6809 DIHED = 77495.3378 1-4 NB = 25650.2317 1-4 EEL = 340863.9475 VDWAALS = 216800.9083 EELEC = -2801807.0958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 73085.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526908.0016 EKtot = 532292.8864 EPtot = -2059200.8880 BOND = 22127.0148 ANGLE = 58599.7930 DIHED = 77371.1427 1-4 NB = 25557.3622 1-4 EEL = 340882.2746 VDWAALS = 217211.0004 EELEC = -2800949.4757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 73086.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526914.8515 EKtot = 533410.8379 EPtot = -2060325.6893 BOND = 21991.8064 ANGLE = 58524.7489 DIHED = 77293.1063 1-4 NB = 25638.7790 1-4 EEL = 341051.9563 VDWAALS = 217397.5970 EELEC = -2802223.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 73087.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526911.2706 EKtot = 533084.6417 EPtot = -2059995.9124 BOND = 22219.0902 ANGLE = 58484.2388 DIHED = 77416.2309 1-4 NB = 25654.3657 1-4 EEL = 341309.6943 VDWAALS = 217269.3709 EELEC = -2802348.9032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 73088.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526906.6803 EKtot = 532187.9033 EPtot = -2059094.5836 BOND = 22127.4572 ANGLE = 58217.1109 DIHED = 77328.1111 1-4 NB = 25909.3178 1-4 EEL = 341221.4621 VDWAALS = 218686.1472 EELEC = -2802584.1899 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 73089.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526906.4916 EKtot = 533352.9155 EPtot = -2060259.4071 BOND = 22116.8959 ANGLE = 58832.5784 DIHED = 77101.4203 1-4 NB = 25587.9978 1-4 EEL = 341123.4987 VDWAALS = 217280.1307 EELEC = -2802301.9290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 73090.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526911.2282 EKtot = 533346.9836 EPtot = -2060258.2118 BOND = 22357.3383 ANGLE = 58479.6210 DIHED = 77299.6454 1-4 NB = 25647.6238 1-4 EEL = 341086.9957 VDWAALS = 218369.3351 EELEC = -2803498.7710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 73091.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526906.5055 EKtot = 533330.0696 EPtot = -2060236.5751 BOND = 22270.3656 ANGLE = 58377.0548 DIHED = 77243.5070 1-4 NB = 25615.6008 1-4 EEL = 341118.9141 VDWAALS = 217542.2059 EELEC = -2802404.2233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 73092.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526914.8065 EKtot = 532810.4285 EPtot = -2059725.2351 BOND = 22032.6405 ANGLE = 58141.5693 DIHED = 77285.9558 1-4 NB = 25750.0240 1-4 EEL = 340964.5366 VDWAALS = 217390.9248 EELEC = -2801290.8861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 73093.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526910.8476 EKtot = 533058.4172 EPtot = -2059969.2648 BOND = 21961.9883 ANGLE = 58545.1452 DIHED = 77250.1383 1-4 NB = 25605.0230 1-4 EEL = 340888.6812 VDWAALS = 217739.5744 EELEC = -2801959.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 73094.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526905.3905 EKtot = 533176.5311 EPtot = -2060081.9216 BOND = 21929.0192 ANGLE = 58544.9369 DIHED = 77405.8259 1-4 NB = 25857.2463 1-4 EEL = 341102.9764 VDWAALS = 217460.5446 EELEC = -2802382.4709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 73095.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526908.7568 EKtot = 532935.1544 EPtot = -2059843.9112 BOND = 22019.9195 ANGLE = 58382.7361 DIHED = 77462.0258 1-4 NB = 25725.7504 1-4 EEL = 341122.2798 VDWAALS = 217377.4004 EELEC = -2801934.0233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 73096.000 TEMP(K) = 349.22 PRESS = 0.0 Etot = -1526909.4611 EKtot = 534208.3288 EPtot = -2061117.7900 BOND = 22375.8667 ANGLE = 58233.0213 DIHED = 77429.2038 1-4 NB = 25549.6462 1-4 EEL = 341017.5662 VDWAALS = 217053.5681 EELEC = -2802776.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 73097.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526905.7367 EKtot = 532927.8331 EPtot = -2059833.5698 BOND = 21917.6397 ANGLE = 58294.0718 DIHED = 77255.6324 1-4 NB = 25772.2087 1-4 EEL = 341015.5050 VDWAALS = 217778.8207 EELEC = -2801867.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 73098.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526908.1284 EKtot = 533712.2852 EPtot = -2060620.4137 BOND = 22047.8445 ANGLE = 58304.4153 DIHED = 77390.1297 1-4 NB = 25726.2917 1-4 EEL = 340833.4140 VDWAALS = 216408.3475 EELEC = -2801330.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 73099.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526900.0023 EKtot = 532121.1709 EPtot = -2059021.1732 BOND = 22195.3904 ANGLE = 58729.3751 DIHED = 77184.5577 1-4 NB = 25615.3747 1-4 EEL = 341025.7969 VDWAALS = 217036.7985 EELEC = -2800808.4666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 73100.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526908.5266 EKtot = 532875.5429 EPtot = -2059784.0695 BOND = 21854.5689 ANGLE = 58584.1490 DIHED = 77471.2398 1-4 NB = 25673.3132 1-4 EEL = 341053.9407 VDWAALS = 216805.8032 EELEC = -2801227.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 73100.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526911.2254 EKtot = 532898.1290 EPtot = -2059809.3544 BOND = 22061.7413 ANGLE = 58519.0638 DIHED = 77374.2363 1-4 NB = 25671.0208 1-4 EEL = 341118.5124 VDWAALS = 217279.5602 EELEC = -2801833.4891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 73100.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 4.9300 EKtot = 478.6518 EPtot = 479.7748 BOND = 125.9799 ANGLE = 184.1627 DIHED = 101.3329 1-4 NB = 77.2063 1-4 EEL = 185.0017 VDWAALS = 732.3981 EELEC = 916.1141 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.1345 Ewald error estimate: 0.2000E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11718.97 25.55 | Nonbond 32012.34 69.78 | Bond 11.83 0.03 | Angle 96.01 0.21 | Dihedral 389.50 0.85 | Shake 856.53 1.87 | RunMD 789.21 1.72 | Other 0.64 0.00 | ------------------------------ | Total 45875.03 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4370.81 9.53 | Build List 1484.05 3.23 | --------------------------------- | Total 5854.86 12.76 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16443.40 35.84 | Exclude Masked 443.82 0.97 | Other 1474.54 3.21 | --------------------------------- | Total 18361.76 40.03 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 523.01 1.14 | Grid Charges 547.13 1.19 | Scalar Sum 1977.01 4.31 | Gradient Sum 819.15 1.79 | FFT 3693.32 8.05 | --------------------------------- | Total 7559.62 16.48 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.27 0.48 | Image Reassign 15.66 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 235.69 0.51 | Master Setup CPU time: 5.96 seconds | Master NonSetup CPU time: 47781.36 seconds | Master Total CPU time: 47787.33 seconds 13.27 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 47922 seconds | Master Total wall time: 47929 seconds 13.31 hours