------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 03/28/2009 at 01:45:30 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod29.out | INPCRD: 116_1XCK_apo_temp350_prod28.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod29.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod29.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 = 65900.000 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) = 65901.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527091.5557 EKtot = 532883.5399 EPtot = -2059975.0956 BOND = 22093.3401 ANGLE = 58536.8156 DIHED = 77655.2285 1-4 NB = 25662.7663 1-4 EEL = 341275.3050 VDWAALS = 216943.7999 EELEC = -2802142.3511 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 65902.000 TEMP(K) = 347.24 PRESS = 0.0 Etot = -1527082.3333 EKtot = 531189.2324 EPtot = -2058271.5657 BOND = 22163.9666 ANGLE = 58536.3731 DIHED = 77520.8276 1-4 NB = 25695.0766 1-4 EEL = 341100.4905 VDWAALS = 216766.2080 EELEC = -2800054.5081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 65903.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527091.0322 EKtot = 532780.8973 EPtot = -2059871.9295 BOND = 21932.2266 ANGLE = 58733.1323 DIHED = 77473.3137 1-4 NB = 25722.0102 1-4 EEL = 340978.0202 VDWAALS = 216085.7542 EELEC = -2800796.3867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 65904.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527081.3957 EKtot = 532713.4637 EPtot = -2059794.8595 BOND = 22232.3665 ANGLE = 58521.2085 DIHED = 77396.9672 1-4 NB = 25528.4405 1-4 EEL = 341232.3988 VDWAALS = 216902.0239 EELEC = -2801608.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 65905.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527081.7167 EKtot = 532979.1678 EPtot = -2060060.8846 BOND = 22107.7561 ANGLE = 58419.8583 DIHED = 77377.8293 1-4 NB = 25786.9406 1-4 EEL = 340823.0760 VDWAALS = 216917.7241 EELEC = -2801494.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 65906.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527079.1201 EKtot = 532598.4068 EPtot = -2059677.5269 BOND = 22155.8064 ANGLE = 58882.6030 DIHED = 77581.7094 1-4 NB = 25767.0983 1-4 EEL = 341213.5562 VDWAALS = 217252.6772 EELEC = -2802530.9776 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 65907.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527081.9264 EKtot = 532203.1681 EPtot = -2059285.0945 BOND = 21911.5989 ANGLE = 58570.1570 DIHED = 77400.2850 1-4 NB = 25729.7382 1-4 EEL = 341232.0694 VDWAALS = 216351.8093 EELEC = -2800480.7523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 65908.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1527088.4587 EKtot = 534022.5405 EPtot = -2061110.9992 BOND = 21911.1301 ANGLE = 58388.5072 DIHED = 77366.0862 1-4 NB = 25642.3517 1-4 EEL = 341221.7886 VDWAALS = 217204.8585 EELEC = -2802845.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 65909.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527084.8106 EKtot = 533025.2093 EPtot = -2060110.0199 BOND = 22039.7792 ANGLE = 58663.3530 DIHED = 77536.4526 1-4 NB = 25621.8549 1-4 EEL = 340788.7388 VDWAALS = 217159.6779 EELEC = -2801919.8764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 65910.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527086.8209 EKtot = 532664.9484 EPtot = -2059751.7693 BOND = 22004.7381 ANGLE = 58573.8287 DIHED = 77574.0747 1-4 NB = 25830.3607 1-4 EEL = 341420.8014 VDWAALS = 216949.4114 EELEC = -2802104.9842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 65911.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527090.5080 EKtot = 533170.2876 EPtot = -2060260.7957 BOND = 22068.6073 ANGLE = 58734.1846 DIHED = 77583.5271 1-4 NB = 25551.5704 1-4 EEL = 340928.3251 VDWAALS = 217071.4246 EELEC = -2802198.4347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 65912.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527081.0096 EKtot = 532756.0677 EPtot = -2059837.0773 BOND = 22091.3179 ANGLE = 58555.3899 DIHED = 77311.3306 1-4 NB = 25684.7058 1-4 EEL = 341105.9677 VDWAALS = 215673.9826 EELEC = -2800259.7719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 65913.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527087.4715 EKtot = 533139.3858 EPtot = -2060226.8572 BOND = 22127.6671 ANGLE = 58440.5313 DIHED = 77431.1751 1-4 NB = 25567.9675 1-4 EEL = 340805.7637 VDWAALS = 217891.0536 EELEC = -2802491.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 65914.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527085.6412 EKtot = 533199.2682 EPtot = -2060284.9094 BOND = 21831.2389 ANGLE = 58557.8048 DIHED = 77552.6752 1-4 NB = 25739.0094 1-4 EEL = 340959.4861 VDWAALS = 216835.9299 EELEC = -2801761.0538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 65915.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527094.4497 EKtot = 533264.3401 EPtot = -2060358.7897 BOND = 22115.7431 ANGLE = 58416.4860 DIHED = 77279.8196 1-4 NB = 25589.5469 1-4 EEL = 341154.6980 VDWAALS = 216652.0718 EELEC = -2801567.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 65916.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527084.0097 EKtot = 532328.7948 EPtot = -2059412.8045 BOND = 22043.5878 ANGLE = 58601.7077 DIHED = 77527.5869 1-4 NB = 25513.0779 1-4 EEL = 340941.7185 VDWAALS = 216211.1932 EELEC = -2800251.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 65917.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527087.8507 EKtot = 533000.4933 EPtot = -2060088.3440 BOND = 21969.1035 ANGLE = 58575.8386 DIHED = 77477.7432 1-4 NB = 25559.7781 1-4 EEL = 340791.4385 VDWAALS = 217446.9938 EELEC = -2801909.2398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 65918.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527087.3048 EKtot = 533321.0320 EPtot = -2060408.3368 BOND = 21859.6779 ANGLE = 58519.2712 DIHED = 77369.8572 1-4 NB = 25614.2569 1-4 EEL = 341149.4769 VDWAALS = 216993.4757 EELEC = -2801914.3526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 65919.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527085.7308 EKtot = 533563.2278 EPtot = -2060648.9586 BOND = 21899.0420 ANGLE = 58141.5903 DIHED = 77477.3592 1-4 NB = 25756.4239 1-4 EEL = 341240.9070 VDWAALS = 216763.1913 EELEC = -2801927.4724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 65920.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527081.2958 EKtot = 533024.9268 EPtot = -2060106.2226 BOND = 22263.0951 ANGLE = 58614.4327 DIHED = 77328.9656 1-4 NB = 25537.2064 1-4 EEL = 341222.0585 VDWAALS = 216544.2432 EELEC = -2801616.2241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 65921.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527083.3659 EKtot = 533079.4141 EPtot = -2060162.7800 BOND = 22181.5535 ANGLE = 58306.7490 DIHED = 77439.0908 1-4 NB = 25634.0851 1-4 EEL = 340838.5285 VDWAALS = 216386.3989 EELEC = -2800949.1858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 65922.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527082.6003 EKtot = 532592.8791 EPtot = -2059675.4795 BOND = 22274.2503 ANGLE = 58060.5167 DIHED = 77441.8721 1-4 NB = 25761.7432 1-4 EEL = 341191.7666 VDWAALS = 218294.7933 EELEC = -2802700.4218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 65923.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1527088.9265 EKtot = 533777.4134 EPtot = -2060866.3399 BOND = 22068.2639 ANGLE = 58468.5779 DIHED = 77273.3965 1-4 NB = 25676.9662 1-4 EEL = 341117.1890 VDWAALS = 217793.8969 EELEC = -2803264.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 65924.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527082.8746 EKtot = 532231.6223 EPtot = -2059314.4969 BOND = 22038.6763 ANGLE = 58497.1614 DIHED = 77388.1741 1-4 NB = 25743.5991 1-4 EEL = 341207.7615 VDWAALS = 217025.4369 EELEC = -2801215.3063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 65925.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527082.0250 EKtot = 532641.8705 EPtot = -2059723.8955 BOND = 21948.8042 ANGLE = 58608.1439 DIHED = 77302.4119 1-4 NB = 25663.5352 1-4 EEL = 341180.6706 VDWAALS = 217824.6448 EELEC = -2802252.1062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 65926.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527088.5591 EKtot = 533118.4540 EPtot = -2060207.0131 BOND = 22195.2854 ANGLE = 58358.7250 DIHED = 77294.0799 1-4 NB = 25659.4748 1-4 EEL = 341283.6100 VDWAALS = 216569.7862 EELEC = -2801567.9745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 65927.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527079.1720 EKtot = 532313.1046 EPtot = -2059392.2765 BOND = 22219.8582 ANGLE = 58364.1248 DIHED = 77394.6165 1-4 NB = 25561.4503 1-4 EEL = 341276.2177 VDWAALS = 214813.1402 EELEC = -2799021.6843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 65928.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527083.6662 EKtot = 532143.8885 EPtot = -2059227.5547 BOND = 22088.0828 ANGLE = 58561.8922 DIHED = 77456.2043 1-4 NB = 25655.7575 1-4 EEL = 341095.8320 VDWAALS = 215886.0540 EELEC = -2799971.3775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 65929.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527081.8082 EKtot = 532960.4426 EPtot = -2060042.2508 BOND = 22113.9610 ANGLE = 58382.0044 DIHED = 77547.5388 1-4 NB = 25635.6896 1-4 EEL = 340885.7848 VDWAALS = 217562.6453 EELEC = -2802169.8748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 65930.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527081.5788 EKtot = 533073.4815 EPtot = -2060155.0603 BOND = 22156.8029 ANGLE = 58332.2347 DIHED = 77355.7851 1-4 NB = 25758.0755 1-4 EEL = 341129.6996 VDWAALS = 217634.6185 EELEC = -2802522.2766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 65931.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527086.3916 EKtot = 532777.2348 EPtot = -2059863.6263 BOND = 22090.6327 ANGLE = 58543.1441 DIHED = 77458.1197 1-4 NB = 25619.1795 1-4 EEL = 340953.2595 VDWAALS = 216224.1498 EELEC = -2800752.1116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 65932.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527085.0594 EKtot = 532860.8664 EPtot = -2059945.9257 BOND = 21931.5426 ANGLE = 58620.8872 DIHED = 77371.9925 1-4 NB = 25770.5714 1-4 EEL = 341061.6113 VDWAALS = 218806.3755 EELEC = -2803508.9063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 65933.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527082.9570 EKtot = 533241.5719 EPtot = -2060324.5290 BOND = 22257.1021 ANGLE = 58427.2554 DIHED = 77514.5118 1-4 NB = 25621.4166 1-4 EEL = 341122.3843 VDWAALS = 216026.8210 EELEC = -2801294.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 65934.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527083.4796 EKtot = 533468.1045 EPtot = -2060551.5841 BOND = 22258.5838 ANGLE = 58362.9636 DIHED = 77432.2044 1-4 NB = 25697.5342 1-4 EEL = 340992.9764 VDWAALS = 216389.4387 EELEC = -2801685.2852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 65935.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527091.8744 EKtot = 533393.0413 EPtot = -2060484.9157 BOND = 22038.9721 ANGLE = 57914.0830 DIHED = 77352.0485 1-4 NB = 25805.0016 1-4 EEL = 341025.1943 VDWAALS = 218189.5522 EELEC = -2802809.7673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 65936.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527088.7719 EKtot = 533683.3347 EPtot = -2060772.1066 BOND = 22031.0797 ANGLE = 58309.7754 DIHED = 77380.6040 1-4 NB = 25681.6165 1-4 EEL = 341233.4056 VDWAALS = 217224.3107 EELEC = -2802632.8985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 65937.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527086.2030 EKtot = 533465.3327 EPtot = -2060551.5357 BOND = 21916.0132 ANGLE = 58381.1556 DIHED = 77400.8339 1-4 NB = 25769.0302 1-4 EEL = 341198.0089 VDWAALS = 217816.9570 EELEC = -2803033.5346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 65938.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1527084.6717 EKtot = 533641.7460 EPtot = -2060726.4177 BOND = 22246.7182 ANGLE = 58287.8326 DIHED = 77342.7773 1-4 NB = 25623.7328 1-4 EEL = 341092.5151 VDWAALS = 216979.1786 EELEC = -2802299.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 65939.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527080.8660 EKtot = 533023.1643 EPtot = -2060104.0303 BOND = 22167.3194 ANGLE = 58557.4432 DIHED = 77367.4102 1-4 NB = 25675.4559 1-4 EEL = 340983.9935 VDWAALS = 216238.8685 EELEC = -2801094.5210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 65940.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527088.3190 EKtot = 532529.3662 EPtot = -2059617.6852 BOND = 22139.3352 ANGLE = 58391.1879 DIHED = 77569.2056 1-4 NB = 25555.3065 1-4 EEL = 340935.6482 VDWAALS = 217740.4518 EELEC = -2801948.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 65941.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1527082.6662 EKtot = 532102.7900 EPtot = -2059185.4562 BOND = 22031.2425 ANGLE = 58561.3698 DIHED = 77482.9620 1-4 NB = 25592.6533 1-4 EEL = 340852.6449 VDWAALS = 216950.2153 EELEC = -2800656.5440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 65942.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527082.5584 EKtot = 533144.2001 EPtot = -2060226.7585 BOND = 21957.8872 ANGLE = 58701.8890 DIHED = 77453.3507 1-4 NB = 25632.3539 1-4 EEL = 340696.6142 VDWAALS = 216893.1702 EELEC = -2801562.0237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 65943.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527086.2232 EKtot = 533330.3562 EPtot = -2060416.5794 BOND = 21971.8929 ANGLE = 58671.5686 DIHED = 77544.1201 1-4 NB = 25623.5752 1-4 EEL = 341123.2927 VDWAALS = 218065.1175 EELEC = -2803416.1463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 65944.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527087.3897 EKtot = 533046.0925 EPtot = -2060133.4822 BOND = 22157.0292 ANGLE = 58377.3950 DIHED = 77510.9366 1-4 NB = 25783.0561 1-4 EEL = 341014.2392 VDWAALS = 217247.2892 EELEC = -2802223.4275 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) = 65945.000 TEMP(K) = 347.57 PRESS = 0.0 Etot = -1527087.1380 EKtot = 531685.6636 EPtot = -2058772.8016 BOND = 21936.0756 ANGLE = 58610.1717 DIHED = 77397.1986 1-4 NB = 25763.3303 1-4 EEL = 341564.9048 VDWAALS = 216618.1376 EELEC = -2800662.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 65946.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527079.4195 EKtot = 532339.7225 EPtot = -2059419.1421 BOND = 21863.4017 ANGLE = 58754.5548 DIHED = 77590.4966 1-4 NB = 25573.5221 1-4 EEL = 341248.0700 VDWAALS = 218378.6976 EELEC = -2802827.8848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 65947.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527082.3573 EKtot = 532537.9464 EPtot = -2059620.3037 BOND = 22365.0564 ANGLE = 58764.8372 DIHED = 77445.5612 1-4 NB = 25664.5474 1-4 EEL = 341178.3447 VDWAALS = 217099.5293 EELEC = -2802138.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 65948.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527088.2692 EKtot = 533401.1304 EPtot = -2060489.3995 BOND = 22085.9765 ANGLE = 58548.5925 DIHED = 77421.8365 1-4 NB = 25753.6734 1-4 EEL = 341055.3354 VDWAALS = 217314.2246 EELEC = -2802669.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 65949.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1527085.2883 EKtot = 531941.6495 EPtot = -2059026.9378 BOND = 22090.2990 ANGLE = 58516.8278 DIHED = 77510.6790 1-4 NB = 25639.1298 1-4 EEL = 341028.0616 VDWAALS = 217621.1079 EELEC = -2801433.0430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 65950.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527077.5698 EKtot = 532717.3614 EPtot = -2059794.9312 BOND = 22093.2852 ANGLE = 58681.6897 DIHED = 77554.7093 1-4 NB = 25656.6395 1-4 EEL = 340921.6508 VDWAALS = 217406.9202 EELEC = -2802109.8258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 65951.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527075.7865 EKtot = 532734.2107 EPtot = -2059809.9972 BOND = 21658.7769 ANGLE = 58759.5244 DIHED = 77439.2895 1-4 NB = 25716.1435 1-4 EEL = 341411.2546 VDWAALS = 217364.6705 EELEC = -2802159.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 65952.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527083.3273 EKtot = 533390.4334 EPtot = -2060473.7607 BOND = 22176.5797 ANGLE = 58204.7228 DIHED = 77356.1898 1-4 NB = 25615.5070 1-4 EEL = 341046.4346 VDWAALS = 217331.2646 EELEC = -2802204.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 65953.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527083.1445 EKtot = 532902.1053 EPtot = -2059985.2498 BOND = 21927.7277 ANGLE = 58548.3852 DIHED = 77547.0316 1-4 NB = 25733.2335 1-4 EEL = 340985.9095 VDWAALS = 217215.1511 EELEC = -2801942.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 65954.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527084.0911 EKtot = 532853.4090 EPtot = -2059937.5001 BOND = 22111.1320 ANGLE = 58471.1530 DIHED = 77748.4739 1-4 NB = 25618.7712 1-4 EEL = 340857.8738 VDWAALS = 217511.9862 EELEC = -2802256.8902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 65955.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527083.1320 EKtot = 533192.4411 EPtot = -2060275.5731 BOND = 21993.0579 ANGLE = 58060.9551 DIHED = 77405.2567 1-4 NB = 25810.9226 1-4 EEL = 341172.7210 VDWAALS = 217068.5961 EELEC = -2801787.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 65956.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527082.6068 EKtot = 533381.0493 EPtot = -2060463.6561 BOND = 22155.4944 ANGLE = 58541.9855 DIHED = 77373.3295 1-4 NB = 25552.1585 1-4 EEL = 341108.2671 VDWAALS = 218180.3159 EELEC = -2803375.2070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 65957.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527081.0756 EKtot = 532587.2232 EPtot = -2059668.2988 BOND = 22143.6518 ANGLE = 58392.4898 DIHED = 77593.0053 1-4 NB = 25621.7741 1-4 EEL = 340959.8347 VDWAALS = 217348.9452 EELEC = -2801727.9996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 65958.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527082.7720 EKtot = 532598.2132 EPtot = -2059680.9852 BOND = 21834.8757 ANGLE = 58572.5328 DIHED = 77396.9906 1-4 NB = 25724.6140 1-4 EEL = 341223.0398 VDWAALS = 218014.4420 EELEC = -2802447.4801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 65959.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1527079.8702 EKtot = 531887.4232 EPtot = -2058967.2935 BOND = 22031.0275 ANGLE = 58614.4084 DIHED = 77364.2963 1-4 NB = 25698.1682 1-4 EEL = 341093.9015 VDWAALS = 217178.7464 EELEC = -2800947.8419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 65960.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527083.7791 EKtot = 532936.0905 EPtot = -2060019.8696 BOND = 21957.0018 ANGLE = 58523.7150 DIHED = 77321.8390 1-4 NB = 25760.6400 1-4 EEL = 341096.0826 VDWAALS = 217636.2459 EELEC = -2802315.3938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 65961.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527079.3692 EKtot = 532460.8804 EPtot = -2059540.2496 BOND = 22054.5771 ANGLE = 58718.5817 DIHED = 77367.5794 1-4 NB = 25510.0286 1-4 EEL = 340858.9957 VDWAALS = 217265.1503 EELEC = -2801315.1624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 65962.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527078.4437 EKtot = 532339.3975 EPtot = -2059417.8412 BOND = 22102.4675 ANGLE = 58594.5012 DIHED = 77545.2721 1-4 NB = 25607.1917 1-4 EEL = 340831.8938 VDWAALS = 216150.5274 EELEC = -2800249.6949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 65963.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527084.6971 EKtot = 532827.3688 EPtot = -2059912.0659 BOND = 22240.9531 ANGLE = 58151.1515 DIHED = 77607.8498 1-4 NB = 25584.2526 1-4 EEL = 341200.3204 VDWAALS = 216519.4280 EELEC = -2801216.0213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 65964.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527084.2874 EKtot = 532671.2701 EPtot = -2059755.5575 BOND = 21987.7494 ANGLE = 58343.9489 DIHED = 77367.1606 1-4 NB = 25668.3726 1-4 EEL = 341073.3619 VDWAALS = 216687.1382 EELEC = -2800883.2891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 65965.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527086.6197 EKtot = 533111.9659 EPtot = -2060198.5856 BOND = 21873.9723 ANGLE = 58669.5755 DIHED = 77402.1102 1-4 NB = 25765.0937 1-4 EEL = 341220.1126 VDWAALS = 218221.8515 EELEC = -2803351.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 65966.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527079.5220 EKtot = 533193.9647 EPtot = -2060273.4867 BOND = 22173.6039 ANGLE = 58557.3595 DIHED = 77358.2532 1-4 NB = 25662.1293 1-4 EEL = 341171.1082 VDWAALS = 217286.8170 EELEC = -2802482.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 65967.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527087.8504 EKtot = 532515.4562 EPtot = -2059603.3066 BOND = 21874.6714 ANGLE = 58269.2281 DIHED = 77466.3093 1-4 NB = 25843.1230 1-4 EEL = 341373.6131 VDWAALS = 217513.6195 EELEC = -2801943.8709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 65968.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527083.9228 EKtot = 532635.5543 EPtot = -2059719.4771 BOND = 22151.6288 ANGLE = 58695.6214 DIHED = 77257.2290 1-4 NB = 25596.1166 1-4 EEL = 340886.0457 VDWAALS = 217805.3295 EELEC = -2802111.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 65969.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527078.4266 EKtot = 533285.7315 EPtot = -2060364.1581 BOND = 22229.0421 ANGLE = 58827.8397 DIHED = 77394.7409 1-4 NB = 25569.9042 1-4 EEL = 340585.4283 VDWAALS = 217618.4760 EELEC = -2802589.5893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 65970.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527088.0165 EKtot = 533306.4551 EPtot = -2060394.4716 BOND = 22155.8410 ANGLE = 58351.9250 DIHED = 77325.2687 1-4 NB = 25573.3306 1-4 EEL = 340853.1489 VDWAALS = 218442.0580 EELEC = -2803096.0438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 65971.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527082.9433 EKtot = 532811.6751 EPtot = -2059894.6184 BOND = 22231.2230 ANGLE = 58349.9675 DIHED = 77521.1874 1-4 NB = 25645.8248 1-4 EEL = 341063.4155 VDWAALS = 217826.0988 EELEC = -2802532.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 65972.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527076.2329 EKtot = 532604.4174 EPtot = -2059680.6503 BOND = 21983.6403 ANGLE = 58703.6354 DIHED = 77603.6040 1-4 NB = 25631.7053 1-4 EEL = 340935.1396 VDWAALS = 218006.1780 EELEC = -2802544.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 65973.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527073.9854 EKtot = 532559.2353 EPtot = -2059633.2207 BOND = 22129.0296 ANGLE = 58712.2372 DIHED = 77433.8825 1-4 NB = 25705.4924 1-4 EEL = 341263.4070 VDWAALS = 217701.6634 EELEC = -2802578.9328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 65974.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527088.4029 EKtot = 532903.7231 EPtot = -2059992.1260 BOND = 22135.6732 ANGLE = 58642.9886 DIHED = 77464.5032 1-4 NB = 25733.5094 1-4 EEL = 340981.7725 VDWAALS = 217501.9171 EELEC = -2802452.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 65975.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527086.7472 EKtot = 533121.5959 EPtot = -2060208.3431 BOND = 22144.8178 ANGLE = 58723.5199 DIHED = 77475.9449 1-4 NB = 25629.4543 1-4 EEL = 341138.4366 VDWAALS = 217074.5404 EELEC = -2802395.0571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 65976.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527083.5345 EKtot = 532635.7621 EPtot = -2059719.2966 BOND = 22192.7441 ANGLE = 58402.0348 DIHED = 77422.6923 1-4 NB = 25649.0443 1-4 EEL = 340999.4729 VDWAALS = 216979.2967 EELEC = -2801364.5817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 65977.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527081.3653 EKtot = 532748.5883 EPtot = -2059829.9536 BOND = 22060.5038 ANGLE = 58556.3348 DIHED = 77381.7116 1-4 NB = 25681.4116 1-4 EEL = 340825.2079 VDWAALS = 217826.7736 EELEC = -2802161.8969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 65978.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527082.2351 EKtot = 533386.8829 EPtot = -2060469.1181 BOND = 22045.3628 ANGLE = 58276.2035 DIHED = 77512.2793 1-4 NB = 25660.9876 1-4 EEL = 341274.5703 VDWAALS = 216848.1049 EELEC = -2802086.6265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 65979.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527076.7979 EKtot = 532747.0421 EPtot = -2059823.8400 BOND = 22118.1178 ANGLE = 58543.0061 DIHED = 77439.2696 1-4 NB = 25748.2507 1-4 EEL = 341325.9035 VDWAALS = 216939.4275 EELEC = -2801937.8152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 65980.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527082.2398 EKtot = 532429.6795 EPtot = -2059511.9193 BOND = 22326.5512 ANGLE = 58578.0529 DIHED = 77522.1736 1-4 NB = 25727.5312 1-4 EEL = 340810.7858 VDWAALS = 218108.6380 EELEC = -2802585.6519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 65981.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527079.5105 EKtot = 532727.6659 EPtot = -2059807.1763 BOND = 22013.3381 ANGLE = 58644.7720 DIHED = 77571.1959 1-4 NB = 25793.4367 1-4 EEL = 341122.0479 VDWAALS = 217681.9149 EELEC = -2802633.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 65982.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527085.6455 EKtot = 533130.5831 EPtot = -2060216.2286 BOND = 22102.8784 ANGLE = 58524.8839 DIHED = 77418.8143 1-4 NB = 25654.9436 1-4 EEL = 340936.4032 VDWAALS = 216248.3697 EELEC = -2801102.5217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 65983.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527079.6447 EKtot = 532872.8558 EPtot = -2059952.5005 BOND = 22145.3463 ANGLE = 58635.1195 DIHED = 77501.8456 1-4 NB = 25597.6914 1-4 EEL = 340940.4069 VDWAALS = 216959.0391 EELEC = -2801731.9492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 65984.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527076.8221 EKtot = 532783.1271 EPtot = -2059859.9493 BOND = 21999.5095 ANGLE = 58453.7247 DIHED = 77596.5491 1-4 NB = 25683.0914 1-4 EEL = 341015.6498 VDWAALS = 216635.7953 EELEC = -2801244.2691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 65985.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527083.4283 EKtot = 533127.3639 EPtot = -2060210.7922 BOND = 21895.9893 ANGLE = 58404.9065 DIHED = 77314.9867 1-4 NB = 25632.7907 1-4 EEL = 341146.1287 VDWAALS = 217685.8526 EELEC = -2802291.4468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 65986.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527076.3723 EKtot = 533376.9608 EPtot = -2060453.3331 BOND = 21977.3026 ANGLE = 58293.2318 DIHED = 77351.8739 1-4 NB = 25766.7040 1-4 EEL = 341138.3301 VDWAALS = 217331.4428 EELEC = -2802312.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 65987.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527082.9246 EKtot = 532721.5535 EPtot = -2059804.4781 BOND = 21813.3599 ANGLE = 58483.9451 DIHED = 77404.6904 1-4 NB = 25772.6324 1-4 EEL = 341105.7617 VDWAALS = 216769.5672 EELEC = -2801154.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 65988.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527080.8550 EKtot = 533300.4748 EPtot = -2060381.3298 BOND = 21946.0568 ANGLE = 58736.0898 DIHED = 77377.1284 1-4 NB = 25632.3064 1-4 EEL = 341133.5302 VDWAALS = 218071.5811 EELEC = -2803278.0225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 65989.000 TEMP(K) = 347.48 PRESS = 0.0 Etot = -1527073.3479 EKtot = 531544.3220 EPtot = -2058617.6699 BOND = 21958.1195 ANGLE = 58837.7181 DIHED = 77561.5097 1-4 NB = 25785.2992 1-4 EEL = 341064.4101 VDWAALS = 215640.5910 EELEC = -2799465.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4326E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 65990.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527080.4478 EKtot = 532643.3596 EPtot = -2059723.8074 BOND = 21815.1923 ANGLE = 58552.9349 DIHED = 77452.5560 1-4 NB = 25675.9674 1-4 EEL = 341140.8147 VDWAALS = 215111.6284 EELEC = -2799472.9011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 65991.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527080.1300 EKtot = 532373.4281 EPtot = -2059453.5582 BOND = 22234.5353 ANGLE = 58510.1989 DIHED = 77429.0466 1-4 NB = 25667.8574 1-4 EEL = 340805.9802 VDWAALS = 217258.0739 EELEC = -2801359.2506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 65992.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1527081.7819 EKtot = 532030.4888 EPtot = -2059112.2706 BOND = 21941.3260 ANGLE = 58530.0149 DIHED = 77480.7043 1-4 NB = 25657.6560 1-4 EEL = 341007.3684 VDWAALS = 217247.6515 EELEC = -2800976.9918 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) = 65993.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527081.6887 EKtot = 532809.6365 EPtot = -2059891.3252 BOND = 21937.5073 ANGLE = 58610.1503 DIHED = 77450.6136 1-4 NB = 25779.6501 1-4 EEL = 341145.4898 VDWAALS = 216311.9543 EELEC = -2801126.6906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 65994.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1527078.6471 EKtot = 531962.1795 EPtot = -2059040.8266 BOND = 22115.9225 ANGLE = 58538.0297 DIHED = 77528.7512 1-4 NB = 25647.9434 1-4 EEL = 341019.7582 VDWAALS = 217589.0083 EELEC = -2801480.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 65995.000 TEMP(K) = 347.38 PRESS = 0.0 Etot = -1527081.4195 EKtot = 531403.1242 EPtot = -2058484.5437 BOND = 22204.7281 ANGLE = 58532.5789 DIHED = 77354.0676 1-4 NB = 25745.3170 1-4 EEL = 341133.9069 VDWAALS = 216230.5361 EELEC = -2799685.6782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 65996.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527077.8935 EKtot = 532713.6956 EPtot = -2059791.5891 BOND = 22325.1759 ANGLE = 58505.4866 DIHED = 77472.9527 1-4 NB = 25568.8786 1-4 EEL = 341340.4241 VDWAALS = 216430.4984 EELEC = -2801435.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 65997.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527076.4303 EKtot = 533348.5802 EPtot = -2060425.0106 BOND = 22300.5539 ANGLE = 58561.0604 DIHED = 77491.9833 1-4 NB = 25638.3646 1-4 EEL = 341099.6852 VDWAALS = 217143.8781 EELEC = -2802660.5360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 65998.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527081.6843 EKtot = 533328.4733 EPtot = -2060410.1576 BOND = 22581.2978 ANGLE = 58560.0083 DIHED = 77399.2917 1-4 NB = 25616.1126 1-4 EEL = 340941.2924 VDWAALS = 218956.8599 EELEC = -2804465.0202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 65999.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527077.5381 EKtot = 532603.0769 EPtot = -2059680.6150 BOND = 22181.4812 ANGLE = 58758.1401 DIHED = 77373.5210 1-4 NB = 25682.9459 1-4 EEL = 341176.9748 VDWAALS = 216803.0472 EELEC = -2801656.7253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 66000.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527080.2270 EKtot = 532998.0906 EPtot = -2060078.3176 BOND = 22028.3687 ANGLE = 58688.3273 DIHED = 77517.9616 1-4 NB = 25758.4470 1-4 EEL = 341469.2944 VDWAALS = 217759.2981 EELEC = -2803300.0148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 66001.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527078.9863 EKtot = 533001.0890 EPtot = -2060080.0753 BOND = 22210.6886 ANGLE = 58791.7489 DIHED = 77382.1979 1-4 NB = 25499.9873 1-4 EEL = 341106.7889 VDWAALS = 216290.4557 EELEC = -2801361.9427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 66002.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527074.4733 EKtot = 532790.3284 EPtot = -2059864.8016 BOND = 21940.4433 ANGLE = 58786.0854 DIHED = 77539.3295 1-4 NB = 25723.6732 1-4 EEL = 341116.4112 VDWAALS = 217451.2016 EELEC = -2802421.9459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 66003.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527076.0938 EKtot = 533098.9936 EPtot = -2060175.0874 BOND = 21949.7494 ANGLE = 58578.7454 DIHED = 77395.9995 1-4 NB = 25717.3104 1-4 EEL = 341096.6794 VDWAALS = 217068.8784 EELEC = -2801982.4500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 66004.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527078.0975 EKtot = 533343.5776 EPtot = -2060421.6751 BOND = 22310.3447 ANGLE = 58356.6538 DIHED = 77599.2944 1-4 NB = 25684.4991 1-4 EEL = 341154.4439 VDWAALS = 216750.4946 EELEC = -2802277.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 66005.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527083.1785 EKtot = 532978.5318 EPtot = -2060061.7103 BOND = 21893.5379 ANGLE = 58715.8308 DIHED = 77548.9378 1-4 NB = 25740.0082 1-4 EEL = 341085.1782 VDWAALS = 216092.3080 EELEC = -2801137.5114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 66006.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527084.6411 EKtot = 532959.2989 EPtot = -2060043.9400 BOND = 21916.2428 ANGLE = 58458.1741 DIHED = 77616.6487 1-4 NB = 25649.7617 1-4 EEL = 341102.4826 VDWAALS = 217848.9568 EELEC = -2802636.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 66007.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527083.5969 EKtot = 533101.6328 EPtot = -2060185.2297 BOND = 21960.5144 ANGLE = 58780.9868 DIHED = 77578.7991 1-4 NB = 25715.1617 1-4 EEL = 341067.9279 VDWAALS = 216806.1159 EELEC = -2802094.7354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 66008.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527085.4403 EKtot = 533559.6446 EPtot = -2060645.0849 BOND = 22179.5394 ANGLE = 58426.2417 DIHED = 77661.6086 1-4 NB = 25658.8201 1-4 EEL = 341234.8619 VDWAALS = 216824.0758 EELEC = -2802630.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 66009.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527085.5135 EKtot = 533207.5948 EPtot = -2060293.1083 BOND = 22060.3900 ANGLE = 58412.7985 DIHED = 77560.5069 1-4 NB = 25705.8464 1-4 EEL = 341291.8052 VDWAALS = 218197.2395 EELEC = -2803521.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 66010.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527078.7968 EKtot = 532429.2777 EPtot = -2059508.0745 BOND = 22195.0047 ANGLE = 58876.6088 DIHED = 77460.7140 1-4 NB = 25619.6201 1-4 EEL = 341193.3581 VDWAALS = 218057.9284 EELEC = -2802911.3086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 66011.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527080.5701 EKtot = 533597.6211 EPtot = -2060678.1912 BOND = 22030.9809 ANGLE = 58500.6509 DIHED = 77628.4102 1-4 NB = 25625.2318 1-4 EEL = 341258.5114 VDWAALS = 216501.2843 EELEC = -2802223.2607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 66012.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527080.3341 EKtot = 533005.3693 EPtot = -2060085.7034 BOND = 21891.5057 ANGLE = 58191.0832 DIHED = 77508.4737 1-4 NB = 25746.3649 1-4 EEL = 341389.7457 VDWAALS = 216415.1288 EELEC = -2801228.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 66013.000 TEMP(K) = 347.55 PRESS = 0.0 Etot = -1527071.4337 EKtot = 531660.2841 EPtot = -2058731.7178 BOND = 22322.1657 ANGLE = 58792.4745 DIHED = 77347.5383 1-4 NB = 25508.8191 1-4 EEL = 340681.5688 VDWAALS = 217429.3406 EELEC = -2800813.6249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 66014.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527073.4945 EKtot = 533311.2233 EPtot = -2060384.7178 BOND = 22149.9749 ANGLE = 58551.9952 DIHED = 77426.4960 1-4 NB = 25497.1238 1-4 EEL = 340949.7859 VDWAALS = 217877.8331 EELEC = -2802837.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 66015.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527083.6960 EKtot = 533411.4596 EPtot = -2060495.1556 BOND = 21984.9665 ANGLE = 58379.9601 DIHED = 77630.3775 1-4 NB = 25790.0952 1-4 EEL = 341279.1625 VDWAALS = 218173.1804 EELEC = -2803732.8978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 66016.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527085.4960 EKtot = 533400.9306 EPtot = -2060486.4266 BOND = 22125.9727 ANGLE = 58193.2573 DIHED = 77469.3945 1-4 NB = 25791.7908 1-4 EEL = 341250.0990 VDWAALS = 216893.8365 EELEC = -2802210.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 66017.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527078.1374 EKtot = 532312.9230 EPtot = -2059391.0604 BOND = 21891.0525 ANGLE = 58931.7018 DIHED = 77675.1470 1-4 NB = 25636.0090 1-4 EEL = 341056.9939 VDWAALS = 217475.6603 EELEC = -2802057.6249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 66018.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1527083.5478 EKtot = 531887.6841 EPtot = -2058971.2319 BOND = 22030.0609 ANGLE = 58529.1343 DIHED = 77549.7819 1-4 NB = 25657.8347 1-4 EEL = 341187.7683 VDWAALS = 216876.3187 EELEC = -2800802.1306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 66019.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527078.7908 EKtot = 532405.3059 EPtot = -2059484.0967 BOND = 22148.1155 ANGLE = 58631.4836 DIHED = 77511.6495 1-4 NB = 25749.9300 1-4 EEL = 341445.6292 VDWAALS = 217375.4005 EELEC = -2802346.3050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 66020.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527075.6380 EKtot = 532886.9994 EPtot = -2059962.6374 BOND = 22376.1631 ANGLE = 58706.2252 DIHED = 77380.0912 1-4 NB = 25608.0951 1-4 EEL = 341067.6404 VDWAALS = 217788.1679 EELEC = -2802889.0204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 66021.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527079.1035 EKtot = 533110.0243 EPtot = -2060189.1278 BOND = 22072.2614 ANGLE = 58455.4938 DIHED = 77622.8686 1-4 NB = 25724.3990 1-4 EEL = 341345.8719 VDWAALS = 218581.8006 EELEC = -2803991.8232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 66022.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527083.3867 EKtot = 532823.8775 EPtot = -2059907.2643 BOND = 21993.8813 ANGLE = 58421.8427 DIHED = 77420.3259 1-4 NB = 25755.6881 1-4 EEL = 341051.9644 VDWAALS = 216474.2477 EELEC = -2801025.2144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 66023.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1527081.8646 EKtot = 533805.6056 EPtot = -2060887.4703 BOND = 22102.3931 ANGLE = 58370.9699 DIHED = 77507.2507 1-4 NB = 25601.6361 1-4 EEL = 341096.6612 VDWAALS = 217821.3875 EELEC = -2803387.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 66024.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527079.3841 EKtot = 532843.6928 EPtot = -2059923.0769 BOND = 21989.6120 ANGLE = 58453.7303 DIHED = 77595.2024 1-4 NB = 25600.1026 1-4 EEL = 341107.3491 VDWAALS = 216709.4698 EELEC = -2801378.5432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 66025.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527085.7236 EKtot = 533496.7644 EPtot = -2060582.4880 BOND = 21778.1626 ANGLE = 58313.5091 DIHED = 77501.9818 1-4 NB = 25824.0422 1-4 EEL = 341246.5011 VDWAALS = 217773.7454 EELEC = -2803020.4303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 66026.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527082.0844 EKtot = 532919.4769 EPtot = -2060001.5614 BOND = 22078.1044 ANGLE = 58574.8827 DIHED = 77434.6611 1-4 NB = 25715.3993 1-4 EEL = 341280.4637 VDWAALS = 216394.6013 EELEC = -2801479.6739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 66027.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527078.6745 EKtot = 532723.3052 EPtot = -2059801.9797 BOND = 22055.6048 ANGLE = 58536.2234 DIHED = 77587.5791 1-4 NB = 25619.7054 1-4 EEL = 341180.1063 VDWAALS = 216912.3200 EELEC = -2801693.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 66028.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527077.3981 EKtot = 532728.0527 EPtot = -2059805.4508 BOND = 22028.6686 ANGLE = 58650.4841 DIHED = 77494.9748 1-4 NB = 25745.5567 1-4 EEL = 341398.9420 VDWAALS = 217665.4002 EELEC = -2802789.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 66029.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527075.5086 EKtot = 533304.3395 EPtot = -2060379.8481 BOND = 22210.8086 ANGLE = 58588.6112 DIHED = 77294.4278 1-4 NB = 25700.5822 1-4 EEL = 341153.8356 VDWAALS = 217996.9544 EELEC = -2803325.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 66030.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527082.0000 EKtot = 532543.4017 EPtot = -2059625.4018 BOND = 21719.2952 ANGLE = 58630.8666 DIHED = 77566.3313 1-4 NB = 25675.2507 1-4 EEL = 341095.8223 VDWAALS = 218013.4443 EELEC = -2802326.4121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 66031.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527081.6865 EKtot = 532387.1791 EPtot = -2059468.8656 BOND = 21944.7725 ANGLE = 58520.0535 DIHED = 77470.7381 1-4 NB = 25679.3415 1-4 EEL = 341300.4357 VDWAALS = 217651.8152 EELEC = -2802036.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 66032.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527080.1314 EKtot = 533019.3075 EPtot = -2060099.4389 BOND = 21856.2748 ANGLE = 58514.6778 DIHED = 77570.8798 1-4 NB = 25720.8531 1-4 EEL = 340930.7409 VDWAALS = 218638.2532 EELEC = -2803331.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 66033.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527079.5717 EKtot = 532037.4803 EPtot = -2059117.0521 BOND = 22032.7668 ANGLE = 58833.9262 DIHED = 77504.9483 1-4 NB = 25755.5375 1-4 EEL = 341170.8740 VDWAALS = 217041.0331 EELEC = -2801456.1381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 66034.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527083.8900 EKtot = 533239.6816 EPtot = -2060323.5716 BOND = 22233.9639 ANGLE = 58373.0121 DIHED = 77479.7511 1-4 NB = 25526.6321 1-4 EEL = 340851.5003 VDWAALS = 217395.4257 EELEC = -2802183.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 66035.000 TEMP(K) = 347.46 PRESS = 0.0 Etot = -1527081.0673 EKtot = 531521.0269 EPtot = -2058602.0942 BOND = 22051.4033 ANGLE = 58380.4930 DIHED = 77680.7240 1-4 NB = 25716.5272 1-4 EEL = 340888.1796 VDWAALS = 216406.4868 EELEC = -2799725.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 66036.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527081.6038 EKtot = 532668.5169 EPtot = -2059750.1207 BOND = 21930.6980 ANGLE = 58463.5109 DIHED = 77341.7298 1-4 NB = 25746.2471 1-4 EEL = 341044.1425 VDWAALS = 216553.8993 EELEC = -2800830.3483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 66037.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527079.0549 EKtot = 532659.5662 EPtot = -2059738.6211 BOND = 22090.7596 ANGLE = 58537.7334 DIHED = 77516.3805 1-4 NB = 25553.8876 1-4 EEL = 341181.3005 VDWAALS = 215578.4775 EELEC = -2800197.1602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 66038.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527080.0313 EKtot = 533339.9752 EPtot = -2060420.0066 BOND = 22208.7041 ANGLE = 58468.2633 DIHED = 77353.6339 1-4 NB = 25593.4993 1-4 EEL = 341332.2342 VDWAALS = 217627.4894 EELEC = -2803003.8308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 66039.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527073.7001 EKtot = 532331.0123 EPtot = -2059404.7124 BOND = 22013.1313 ANGLE = 58452.1474 DIHED = 77421.1650 1-4 NB = 25761.3515 1-4 EEL = 340967.5392 VDWAALS = 216156.3912 EELEC = -2800176.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 66040.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527076.3612 EKtot = 532781.5893 EPtot = -2059857.9505 BOND = 22066.8279 ANGLE = 58282.0574 DIHED = 77447.2056 1-4 NB = 25642.1723 1-4 EEL = 341159.9079 VDWAALS = 217515.6137 EELEC = -2801971.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 66041.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527081.7060 EKtot = 533515.7844 EPtot = -2060597.4904 BOND = 21881.3509 ANGLE = 58181.6763 DIHED = 77512.5172 1-4 NB = 25637.6484 1-4 EEL = 341112.2122 VDWAALS = 216627.3328 EELEC = -2801550.2282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 66042.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527078.7221 EKtot = 533414.6677 EPtot = -2060493.3898 BOND = 21891.4272 ANGLE = 58752.8993 DIHED = 77574.1049 1-4 NB = 25606.7993 1-4 EEL = 341126.2695 VDWAALS = 216096.6333 EELEC = -2801541.5233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 66043.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1527081.3963 EKtot = 533797.2429 EPtot = -2060878.6392 BOND = 21966.1388 ANGLE = 58348.1391 DIHED = 77423.0206 1-4 NB = 25646.6292 1-4 EEL = 341507.7236 VDWAALS = 216144.6224 EELEC = -2801914.9131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 66044.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527082.7280 EKtot = 533468.0740 EPtot = -2060550.8020 BOND = 22132.4181 ANGLE = 58439.0255 DIHED = 77316.5418 1-4 NB = 25644.0248 1-4 EEL = 341131.7779 VDWAALS = 219163.3885 EELEC = -2804377.9785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 66045.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1527076.4412 EKtot = 532025.6625 EPtot = -2059102.1038 BOND = 21935.2762 ANGLE = 58577.4816 DIHED = 77486.0258 1-4 NB = 25704.5615 1-4 EEL = 341346.7480 VDWAALS = 217480.2420 EELEC = -2801632.4388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 66046.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527076.7672 EKtot = 532359.8861 EPtot = -2059436.6533 BOND = 22105.2628 ANGLE = 58370.6500 DIHED = 77388.9100 1-4 NB = 25590.2350 1-4 EEL = 341101.1360 VDWAALS = 217779.1746 EELEC = -2801772.0217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 66047.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527089.0051 EKtot = 533144.1433 EPtot = -2060233.1484 BOND = 22239.4817 ANGLE = 58125.9593 DIHED = 77393.1206 1-4 NB = 25610.4758 1-4 EEL = 340835.3834 VDWAALS = 217706.6676 EELEC = -2802144.2369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 66048.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527083.9028 EKtot = 533548.8558 EPtot = -2060632.7586 BOND = 21905.9855 ANGLE = 58512.7597 DIHED = 77365.5728 1-4 NB = 25712.1207 1-4 EEL = 341124.1300 VDWAALS = 216930.9897 EELEC = -2802184.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 66049.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527084.7325 EKtot = 533078.8413 EPtot = -2060163.5738 BOND = 21971.3763 ANGLE = 58169.0999 DIHED = 77593.1038 1-4 NB = 25733.4695 1-4 EEL = 341263.4316 VDWAALS = 217002.4620 EELEC = -2801896.5169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 66050.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527085.6801 EKtot = 532926.8339 EPtot = -2060012.5141 BOND = 21970.9616 ANGLE = 58315.3406 DIHED = 77256.5749 1-4 NB = 25611.3817 1-4 EEL = 341127.1748 VDWAALS = 216663.9344 EELEC = -2800957.8820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 66051.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527081.9749 EKtot = 532593.1893 EPtot = -2059675.1642 BOND = 22066.4043 ANGLE = 58337.3540 DIHED = 77506.2457 1-4 NB = 25542.8033 1-4 EEL = 341325.8442 VDWAALS = 215716.1886 EELEC = -2800170.0042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 66052.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527083.8631 EKtot = 533553.9659 EPtot = -2060637.8290 BOND = 22069.1209 ANGLE = 58342.9733 DIHED = 77343.5837 1-4 NB = 25709.7415 1-4 EEL = 341190.4088 VDWAALS = 217935.8236 EELEC = -2803229.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 66053.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527077.0912 EKtot = 532969.4886 EPtot = -2060046.5798 BOND = 22034.3669 ANGLE = 58264.1007 DIHED = 77428.5276 1-4 NB = 25742.8430 1-4 EEL = 341389.7152 VDWAALS = 217292.2523 EELEC = -2802198.3856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 66054.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527083.4447 EKtot = 532369.1185 EPtot = -2059452.5631 BOND = 21976.5791 ANGLE = 58552.0122 DIHED = 77286.5815 1-4 NB = 25561.9605 1-4 EEL = 341219.4814 VDWAALS = 217217.5708 EELEC = -2801266.7487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 66055.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527078.1038 EKtot = 532711.1685 EPtot = -2059789.2723 BOND = 21987.8107 ANGLE = 58388.2938 DIHED = 77302.6568 1-4 NB = 25685.6085 1-4 EEL = 341423.8374 VDWAALS = 217095.1998 EELEC = -2801672.6793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 66056.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527079.9103 EKtot = 532954.0081 EPtot = -2060033.9184 BOND = 21860.2967 ANGLE = 58681.2330 DIHED = 77437.5711 1-4 NB = 25681.0545 1-4 EEL = 341409.2784 VDWAALS = 217718.9792 EELEC = -2802822.3313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 66057.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527077.6006 EKtot = 532231.5196 EPtot = -2059309.1202 BOND = 22045.5066 ANGLE = 58421.8187 DIHED = 77319.8529 1-4 NB = 25702.6166 1-4 EEL = 341014.5484 VDWAALS = 216106.2235 EELEC = -2799919.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 66058.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527078.7020 EKtot = 531992.5225 EPtot = -2059071.2245 BOND = 21964.4380 ANGLE = 58297.7693 DIHED = 77574.5090 1-4 NB = 25742.0297 1-4 EEL = 341486.5854 VDWAALS = 218080.6240 EELEC = -2802217.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 66059.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527080.7450 EKtot = 532171.5826 EPtot = -2059252.3277 BOND = 21786.4611 ANGLE = 58517.9659 DIHED = 77318.1955 1-4 NB = 25755.3167 1-4 EEL = 341202.0595 VDWAALS = 217005.3806 EELEC = -2800837.7070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 66060.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527075.8362 EKtot = 532983.7560 EPtot = -2060059.5922 BOND = 22080.8501 ANGLE = 58085.9993 DIHED = 77603.7001 1-4 NB = 25548.3073 1-4 EEL = 341066.7378 VDWAALS = 217095.3431 EELEC = -2801540.5300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 66061.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527078.5140 EKtot = 532694.6283 EPtot = -2059773.1423 BOND = 21797.5376 ANGLE = 58521.3814 DIHED = 77550.9621 1-4 NB = 25855.8729 1-4 EEL = 341274.7137 VDWAALS = 217908.0206 EELEC = -2802681.6306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 66062.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527081.9979 EKtot = 532976.3965 EPtot = -2060058.3944 BOND = 22009.7414 ANGLE = 58444.9454 DIHED = 77566.7652 1-4 NB = 25595.8108 1-4 EEL = 340852.3299 VDWAALS = 216744.2883 EELEC = -2801272.2754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 66063.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527081.3801 EKtot = 533322.9571 EPtot = -2060404.3372 BOND = 22039.7029 ANGLE = 58407.0434 DIHED = 77502.3453 1-4 NB = 25637.8272 1-4 EEL = 341011.0028 VDWAALS = 217209.0435 EELEC = -2802211.3023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 66064.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527074.1034 EKtot = 532713.1839 EPtot = -2059787.2873 BOND = 22018.2195 ANGLE = 58552.8924 DIHED = 77486.8648 1-4 NB = 25668.0912 1-4 EEL = 341335.8061 VDWAALS = 217548.9224 EELEC = -2802398.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 66065.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527079.4063 EKtot = 532413.8896 EPtot = -2059493.2958 BOND = 22282.7206 ANGLE = 58347.3215 DIHED = 77748.8693 1-4 NB = 25787.3059 1-4 EEL = 341195.6290 VDWAALS = 217428.4659 EELEC = -2802283.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 66066.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527078.8100 EKtot = 533040.8911 EPtot = -2060119.7011 BOND = 21991.3911 ANGLE = 58688.2229 DIHED = 77576.9318 1-4 NB = 25687.1583 1-4 EEL = 341108.8060 VDWAALS = 217164.6448 EELEC = -2802336.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 66067.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527079.1098 EKtot = 532906.6601 EPtot = -2059985.7699 BOND = 22103.7526 ANGLE = 58256.9856 DIHED = 77463.2541 1-4 NB = 25760.6023 1-4 EEL = 341359.0297 VDWAALS = 217216.9009 EELEC = -2802146.2951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 66068.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527084.7787 EKtot = 533483.4884 EPtot = -2060568.2671 BOND = 22010.0369 ANGLE = 58215.2777 DIHED = 77535.1311 1-4 NB = 25718.4992 1-4 EEL = 341177.2264 VDWAALS = 215438.6517 EELEC = -2800663.0901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 66069.000 TEMP(K) = 347.61 PRESS = 0.0 Etot = -1527077.9001 EKtot = 531753.5747 EPtot = -2058831.4748 BOND = 21988.4409 ANGLE = 58184.9686 DIHED = 77412.3770 1-4 NB = 25786.3385 1-4 EEL = 341518.2838 VDWAALS = 216685.3023 EELEC = -2800407.1859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 66070.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1527079.9722 EKtot = 531843.0322 EPtot = -2058923.0044 BOND = 21954.1387 ANGLE = 58331.0571 DIHED = 77421.2276 1-4 NB = 25720.7134 1-4 EEL = 341107.8466 VDWAALS = 217003.0535 EELEC = -2800461.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 66071.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527089.4488 EKtot = 532881.7937 EPtot = -2059971.2426 BOND = 21826.1407 ANGLE = 58096.5870 DIHED = 77403.7472 1-4 NB = 25767.6899 1-4 EEL = 341319.8089 VDWAALS = 217515.9231 EELEC = -2801901.1394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 66072.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527080.7850 EKtot = 533408.7682 EPtot = -2060489.5532 BOND = 22153.9767 ANGLE = 58134.6489 DIHED = 77399.4774 1-4 NB = 25610.8856 1-4 EEL = 341252.5531 VDWAALS = 216687.2825 EELEC = -2801728.3774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 66073.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527080.4932 EKtot = 532534.4226 EPtot = -2059614.9158 BOND = 22114.2193 ANGLE = 58183.4945 DIHED = 77400.5364 1-4 NB = 25689.7265 1-4 EEL = 341011.6174 VDWAALS = 217353.7325 EELEC = -2801368.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 66074.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527085.5873 EKtot = 533043.6635 EPtot = -2060129.2508 BOND = 21874.7626 ANGLE = 58416.4528 DIHED = 77446.1474 1-4 NB = 25639.8546 1-4 EEL = 341169.0373 VDWAALS = 217334.6784 EELEC = -2802010.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 66075.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527085.0986 EKtot = 532732.7790 EPtot = -2059817.8776 BOND = 21923.0897 ANGLE = 58730.5595 DIHED = 77698.1950 1-4 NB = 25580.7600 1-4 EEL = 340961.8783 VDWAALS = 216787.9254 EELEC = -2801500.2856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 66076.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527083.0186 EKtot = 532880.4673 EPtot = -2059963.4859 BOND = 21951.5088 ANGLE = 58693.5508 DIHED = 77497.4170 1-4 NB = 25603.0901 1-4 EEL = 340769.5277 VDWAALS = 218021.8717 EELEC = -2802500.4519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 66077.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527083.5095 EKtot = 533344.6362 EPtot = -2060428.1457 BOND = 22059.1480 ANGLE = 58590.6849 DIHED = 77412.5623 1-4 NB = 25537.1127 1-4 EEL = 340872.6088 VDWAALS = 218375.3470 EELEC = -2803275.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 66078.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1527075.8590 EKtot = 532112.1268 EPtot = -2059187.9857 BOND = 22165.6992 ANGLE = 58648.3788 DIHED = 77368.0835 1-4 NB = 25683.2875 1-4 EEL = 341324.1955 VDWAALS = 217606.5343 EELEC = -2801984.1645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 66079.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527084.9167 EKtot = 532527.5352 EPtot = -2059612.4519 BOND = 22084.8388 ANGLE = 58422.0439 DIHED = 77332.5251 1-4 NB = 25597.7410 1-4 EEL = 341243.4691 VDWAALS = 217910.6420 EELEC = -2802203.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 66080.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527077.3969 EKtot = 532816.8399 EPtot = -2059894.2368 BOND = 21911.0916 ANGLE = 58449.7364 DIHED = 77407.2339 1-4 NB = 25728.9085 1-4 EEL = 341219.6364 VDWAALS = 216513.2184 EELEC = -2801124.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 66081.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527086.8570 EKtot = 532889.5874 EPtot = -2059976.4444 BOND = 21873.5059 ANGLE = 58226.3885 DIHED = 77498.8229 1-4 NB = 25689.3498 1-4 EEL = 341152.9079 VDWAALS = 217479.1224 EELEC = -2801896.5417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 66082.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527083.1940 EKtot = 532365.8410 EPtot = -2059449.0350 BOND = 21973.9988 ANGLE = 58716.7242 DIHED = 77346.5595 1-4 NB = 25713.4952 1-4 EEL = 340971.9752 VDWAALS = 217096.3261 EELEC = -2801268.1139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 66083.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527079.8438 EKtot = 532850.4977 EPtot = -2059930.3415 BOND = 22030.5668 ANGLE = 58590.3772 DIHED = 77387.8709 1-4 NB = 25654.9325 1-4 EEL = 341123.5576 VDWAALS = 216726.5904 EELEC = -2801444.2367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 66084.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527084.1171 EKtot = 533171.5685 EPtot = -2060255.6856 BOND = 22212.5600 ANGLE = 58210.0189 DIHED = 77508.0652 1-4 NB = 25619.4977 1-4 EEL = 340761.3669 VDWAALS = 217048.3319 EELEC = -2801615.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 66085.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527072.7528 EKtot = 532234.3448 EPtot = -2059307.0976 BOND = 22238.1181 ANGLE = 58558.0808 DIHED = 77444.8165 1-4 NB = 25610.8539 1-4 EEL = 341259.3483 VDWAALS = 216868.0632 EELEC = -2801286.3786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 66086.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527079.3213 EKtot = 532809.5224 EPtot = -2059888.8437 BOND = 21878.7618 ANGLE = 58488.5313 DIHED = 77470.5478 1-4 NB = 25792.3878 1-4 EEL = 341181.9614 VDWAALS = 216581.0779 EELEC = -2801282.1117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 66087.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527082.3866 EKtot = 532908.0997 EPtot = -2059990.4862 BOND = 21594.9247 ANGLE = 58580.9713 DIHED = 77435.7616 1-4 NB = 25886.0726 1-4 EEL = 341265.4205 VDWAALS = 217446.9405 EELEC = -2802200.5775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 66088.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527080.3312 EKtot = 532897.0929 EPtot = -2059977.4242 BOND = 21799.1487 ANGLE = 58578.2603 DIHED = 77528.5127 1-4 NB = 25807.5815 1-4 EEL = 341066.1835 VDWAALS = 218235.7756 EELEC = -2802992.8865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 66089.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527078.3572 EKtot = 532438.8470 EPtot = -2059517.2042 BOND = 21984.2310 ANGLE = 58188.9219 DIHED = 77548.2837 1-4 NB = 25843.2644 1-4 EEL = 341157.3623 VDWAALS = 216858.7789 EELEC = -2801098.0465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 66090.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527079.9616 EKtot = 533278.2542 EPtot = -2060358.2158 BOND = 21871.1605 ANGLE = 58527.7457 DIHED = 77267.3904 1-4 NB = 25627.7474 1-4 EEL = 341138.5447 VDWAALS = 218430.1098 EELEC = -2803220.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 66091.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527077.2576 EKtot = 533431.3433 EPtot = -2060508.6009 BOND = 22054.3319 ANGLE = 58665.8843 DIHED = 77474.5147 1-4 NB = 25758.0692 1-4 EEL = 341072.5903 VDWAALS = 217768.0963 EELEC = -2803302.0877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 66092.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527077.4172 EKtot = 532973.9022 EPtot = -2060051.3194 BOND = 21998.4683 ANGLE = 58620.9711 DIHED = 77527.0013 1-4 NB = 25588.4112 1-4 EEL = 341102.9920 VDWAALS = 215306.6265 EELEC = -2800195.7898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 66093.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527073.4994 EKtot = 532949.1227 EPtot = -2060022.6221 BOND = 22196.7814 ANGLE = 58489.5894 DIHED = 77421.1527 1-4 NB = 25664.9077 1-4 EEL = 341002.2800 VDWAALS = 217112.1641 EELEC = -2801909.4974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 66094.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527080.0242 EKtot = 532949.6336 EPtot = -2060029.6578 BOND = 22107.0162 ANGLE = 58392.8385 DIHED = 77325.4395 1-4 NB = 25650.4364 1-4 EEL = 341070.5245 VDWAALS = 218134.7453 EELEC = -2802710.6581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 66095.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1527072.4159 EKtot = 531907.6836 EPtot = -2058980.0995 BOND = 21896.6032 ANGLE = 58730.5772 DIHED = 77517.8806 1-4 NB = 25884.0520 1-4 EEL = 341426.4762 VDWAALS = 216446.0391 EELEC = -2800881.7277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 66096.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527081.1792 EKtot = 532339.7168 EPtot = -2059420.8960 BOND = 22114.5912 ANGLE = 58491.3707 DIHED = 77486.7434 1-4 NB = 25629.4059 1-4 EEL = 341228.3462 VDWAALS = 217847.6765 EELEC = -2802219.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 66097.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527081.4965 EKtot = 532781.0933 EPtot = -2059862.5898 BOND = 22214.7066 ANGLE = 58214.2361 DIHED = 77509.6890 1-4 NB = 25729.4713 1-4 EEL = 340967.5685 VDWAALS = 217756.2354 EELEC = -2802254.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 66098.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527080.2753 EKtot = 533560.3065 EPtot = -2060640.5819 BOND = 22243.8615 ANGLE = 58468.3947 DIHED = 77448.3819 1-4 NB = 25620.7080 1-4 EEL = 340877.7617 VDWAALS = 216439.6472 EELEC = -2801739.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 66099.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527087.6134 EKtot = 533147.9993 EPtot = -2060235.6127 BOND = 21865.9172 ANGLE = 58529.1306 DIHED = 77375.3025 1-4 NB = 25706.2980 1-4 EEL = 341264.3471 VDWAALS = 215652.2125 EELEC = -2800628.8206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 66100.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527083.5433 EKtot = 533614.8007 EPtot = -2060698.3439 BOND = 22048.4402 ANGLE = 58246.5653 DIHED = 77273.3764 1-4 NB = 25729.7981 1-4 EEL = 341087.7017 VDWAALS = 217162.4795 EELEC = -2802246.7051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 66101.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527081.0305 EKtot = 533271.6063 EPtot = -2060352.6368 BOND = 22004.7833 ANGLE = 58502.7440 DIHED = 77231.4766 1-4 NB = 25686.1777 1-4 EEL = 340814.0903 VDWAALS = 218449.4010 EELEC = -2803041.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 66102.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527084.3152 EKtot = 532681.4037 EPtot = -2059765.7189 BOND = 22029.0696 ANGLE = 58667.4689 DIHED = 77485.4104 1-4 NB = 25695.0960 1-4 EEL = 340981.5337 VDWAALS = 217331.6785 EELEC = -2801955.9758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 66103.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527079.4153 EKtot = 532671.5488 EPtot = -2059750.9641 BOND = 21979.1528 ANGLE = 58494.5711 DIHED = 77443.1058 1-4 NB = 25659.0490 1-4 EEL = 341274.0524 VDWAALS = 217149.7349 EELEC = -2801750.6300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4322E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 66104.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527079.7905 EKtot = 532240.6378 EPtot = -2059320.4283 BOND = 22042.0868 ANGLE = 58565.0285 DIHED = 77543.5497 1-4 NB = 25584.6112 1-4 EEL = 341077.6921 VDWAALS = 217100.2324 EELEC = -2801233.6289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 66105.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527078.9107 EKtot = 533720.5821 EPtot = -2060799.4928 BOND = 22025.6197 ANGLE = 58609.3267 DIHED = 77389.7331 1-4 NB = 25767.2177 1-4 EEL = 341196.4700 VDWAALS = 219133.0796 EELEC = -2804920.9397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 66106.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1527084.8025 EKtot = 533744.6613 EPtot = -2060829.4638 BOND = 22144.2546 ANGLE = 58310.6276 DIHED = 77518.0463 1-4 NB = 25732.8397 1-4 EEL = 341227.9135 VDWAALS = 218289.3490 EELEC = -2804052.4944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 66107.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527076.3094 EKtot = 532597.7130 EPtot = -2059674.0224 BOND = 22195.4485 ANGLE = 58606.9633 DIHED = 77512.8312 1-4 NB = 25677.0991 1-4 EEL = 341056.8363 VDWAALS = 217642.0325 EELEC = -2802365.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 66108.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527083.8138 EKtot = 533714.1593 EPtot = -2060797.9731 BOND = 21987.6551 ANGLE = 58537.5573 DIHED = 77587.9267 1-4 NB = 25635.5237 1-4 EEL = 341048.5762 VDWAALS = 218002.8369 EELEC = -2803598.0490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 66109.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527083.1507 EKtot = 532759.8352 EPtot = -2059842.9859 BOND = 21825.4534 ANGLE = 58540.9382 DIHED = 77422.8684 1-4 NB = 25726.2694 1-4 EEL = 341249.4484 VDWAALS = 216996.3094 EELEC = -2801604.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 66110.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527080.1280 EKtot = 532915.2393 EPtot = -2059995.3673 BOND = 22063.6854 ANGLE = 58503.8588 DIHED = 77407.5667 1-4 NB = 25648.9351 1-4 EEL = 341195.7885 VDWAALS = 217814.5715 EELEC = -2802629.7732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 66111.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527080.4406 EKtot = 532942.0414 EPtot = -2060022.4819 BOND = 22116.3908 ANGLE = 58329.2656 DIHED = 77497.4384 1-4 NB = 25731.7948 1-4 EEL = 340908.1019 VDWAALS = 218187.5417 EELEC = -2802793.0152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 66112.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527076.7798 EKtot = 532248.3307 EPtot = -2059325.1105 BOND = 22013.8336 ANGLE = 58894.9653 DIHED = 77267.5645 1-4 NB = 25732.2051 1-4 EEL = 341016.5713 VDWAALS = 217199.2607 EELEC = -2801449.5110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 66113.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1527069.3582 EKtot = 531880.7392 EPtot = -2058950.0974 BOND = 22130.0757 ANGLE = 58440.3094 DIHED = 77508.5663 1-4 NB = 25595.6540 1-4 EEL = 340785.2628 VDWAALS = 215761.6168 EELEC = -2799171.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 66114.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527076.9168 EKtot = 532859.5225 EPtot = -2059936.4393 BOND = 22051.2481 ANGLE = 58687.2657 DIHED = 77455.5773 1-4 NB = 25525.5993 1-4 EEL = 340943.1855 VDWAALS = 217045.0995 EELEC = -2801644.4146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 66115.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527082.3904 EKtot = 532630.3506 EPtot = -2059712.7410 BOND = 21994.3513 ANGLE = 58279.0925 DIHED = 77462.4185 1-4 NB = 25755.8133 1-4 EEL = 341305.5537 VDWAALS = 217362.7431 EELEC = -2801872.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 66116.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1527087.2863 EKtot = 533637.0282 EPtot = -2060724.3145 BOND = 22050.2098 ANGLE = 58322.9789 DIHED = 77323.1220 1-4 NB = 25617.5881 1-4 EEL = 341093.3689 VDWAALS = 215640.1248 EELEC = -2800771.7070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 66117.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527081.1760 EKtot = 532298.8337 EPtot = -2059380.0098 BOND = 22197.6893 ANGLE = 58522.2436 DIHED = 77491.0608 1-4 NB = 25637.8133 1-4 EEL = 340902.6209 VDWAALS = 216886.7484 EELEC = -2801018.1861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 66118.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527082.7810 EKtot = 532665.9571 EPtot = -2059748.7382 BOND = 21980.2405 ANGLE = 58521.4816 DIHED = 77355.8359 1-4 NB = 25638.9563 1-4 EEL = 340861.6857 VDWAALS = 218214.1030 EELEC = -2802321.0411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 66119.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527082.0339 EKtot = 532475.5772 EPtot = -2059557.6111 BOND = 21997.8448 ANGLE = 58427.1668 DIHED = 77544.5981 1-4 NB = 25704.9335 1-4 EEL = 341137.8583 VDWAALS = 217085.4611 EELEC = -2801455.4737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 66120.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527083.3230 EKtot = 533126.1501 EPtot = -2060209.4731 BOND = 22165.0719 ANGLE = 58318.8347 DIHED = 77443.1857 1-4 NB = 25552.5393 1-4 EEL = 340971.4876 VDWAALS = 217078.9675 EELEC = -2801739.5598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 66121.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527082.9539 EKtot = 532721.6189 EPtot = -2059804.5728 BOND = 22051.5244 ANGLE = 58350.8941 DIHED = 77488.0251 1-4 NB = 25725.5025 1-4 EEL = 341172.8183 VDWAALS = 217157.9292 EELEC = -2801751.2664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 66122.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527076.1905 EKtot = 533152.2365 EPtot = -2060228.4270 BOND = 21943.7322 ANGLE = 58697.8374 DIHED = 77344.2956 1-4 NB = 25605.6104 1-4 EEL = 340977.0139 VDWAALS = 215338.3307 EELEC = -2800135.2471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 66123.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527081.1532 EKtot = 533160.3956 EPtot = -2060241.5488 BOND = 22054.2696 ANGLE = 58486.2757 DIHED = 77511.8663 1-4 NB = 25591.1714 1-4 EEL = 340952.3743 VDWAALS = 217605.4408 EELEC = -2802442.9469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 66124.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527084.5245 EKtot = 532592.2446 EPtot = -2059676.7691 BOND = 22152.2880 ANGLE = 58230.5932 DIHED = 77317.2387 1-4 NB = 25597.0537 1-4 EEL = 341298.2498 VDWAALS = 216496.3634 EELEC = -2800768.5559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 66125.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527079.3533 EKtot = 532594.9572 EPtot = -2059674.3105 BOND = 21932.4741 ANGLE = 58666.0515 DIHED = 77348.1665 1-4 NB = 25653.9178 1-4 EEL = 341317.2096 VDWAALS = 218458.8518 EELEC = -2803050.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 66126.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1527081.0936 EKtot = 531954.2812 EPtot = -2059035.3747 BOND = 21981.6751 ANGLE = 58427.6554 DIHED = 77493.5701 1-4 NB = 25693.7647 1-4 EEL = 341218.2292 VDWAALS = 216425.8725 EELEC = -2800276.1417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 66127.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527082.4231 EKtot = 532304.2288 EPtot = -2059386.6519 BOND = 21901.5841 ANGLE = 58501.5966 DIHED = 77506.5213 1-4 NB = 25726.3111 1-4 EEL = 341057.3590 VDWAALS = 217334.9621 EELEC = -2801414.9862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 66128.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527080.5615 EKtot = 532388.4568 EPtot = -2059469.0183 BOND = 21874.3816 ANGLE = 58479.1161 DIHED = 77378.3299 1-4 NB = 25780.0139 1-4 EEL = 341358.5606 VDWAALS = 217198.9067 EELEC = -2801538.3270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 66129.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527081.4585 EKtot = 532746.6378 EPtot = -2059828.0964 BOND = 22094.9807 ANGLE = 58547.5412 DIHED = 77223.1934 1-4 NB = 25582.0739 1-4 EEL = 341050.6270 VDWAALS = 216180.4085 EELEC = -2800506.9211 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 66130.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527075.3861 EKtot = 532786.1688 EPtot = -2059861.5549 BOND = 22389.5600 ANGLE = 58158.4670 DIHED = 77598.0170 1-4 NB = 25457.3834 1-4 EEL = 341073.2031 VDWAALS = 215105.9385 EELEC = -2799644.1239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 66131.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527079.7237 EKtot = 533526.0625 EPtot = -2060605.7862 BOND = 22136.6948 ANGLE = 58328.2832 DIHED = 77290.9373 1-4 NB = 25574.9461 1-4 EEL = 341010.3528 VDWAALS = 217738.4151 EELEC = -2802685.4155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 66132.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527071.0900 EKtot = 533321.8915 EPtot = -2060392.9815 BOND = 21897.8955 ANGLE = 58510.3677 DIHED = 77310.2674 1-4 NB = 25683.0838 1-4 EEL = 341252.0532 VDWAALS = 218174.0903 EELEC = -2803220.7395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 66133.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527079.1928 EKtot = 532891.7528 EPtot = -2059970.9456 BOND = 21963.0954 ANGLE = 58358.4508 DIHED = 77401.8112 1-4 NB = 25753.2757 1-4 EEL = 341263.1986 VDWAALS = 216581.2739 EELEC = -2801292.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 66134.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527080.9812 EKtot = 532973.5630 EPtot = -2060054.5442 BOND = 21973.2228 ANGLE = 58353.7217 DIHED = 77308.1767 1-4 NB = 25651.3021 1-4 EEL = 341321.3765 VDWAALS = 215765.2034 EELEC = -2800427.5473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 66135.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527075.2126 EKtot = 532400.2541 EPtot = -2059475.4667 BOND = 22079.1803 ANGLE = 58561.7761 DIHED = 77411.8554 1-4 NB = 25718.1633 1-4 EEL = 340987.7648 VDWAALS = 215499.5705 EELEC = -2799733.7771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 66136.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527081.1329 EKtot = 533351.8378 EPtot = -2060432.9707 BOND = 22131.8280 ANGLE = 58378.6266 DIHED = 77388.9732 1-4 NB = 25736.0439 1-4 EEL = 341160.7903 VDWAALS = 217044.1387 EELEC = -2802273.3714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 66137.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527083.4717 EKtot = 533279.9209 EPtot = -2060363.3925 BOND = 21923.3247 ANGLE = 58376.2249 DIHED = 77356.4025 1-4 NB = 25812.0207 1-4 EEL = 341052.7766 VDWAALS = 216985.8345 EELEC = -2801869.9764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 66138.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527080.8541 EKtot = 533607.9133 EPtot = -2060688.7674 BOND = 22077.4938 ANGLE = 58429.3627 DIHED = 77509.8233 1-4 NB = 25523.9854 1-4 EEL = 340935.6599 VDWAALS = 217689.0048 EELEC = -2802854.0973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 66139.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527069.2757 EKtot = 532815.6165 EPtot = -2059884.8923 BOND = 22107.7631 ANGLE = 59045.8097 DIHED = 77356.9505 1-4 NB = 25624.0058 1-4 EEL = 340875.3112 VDWAALS = 218063.0401 EELEC = -2802957.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 66140.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527075.4085 EKtot = 532998.4208 EPtot = -2060073.8294 BOND = 22232.3329 ANGLE = 58695.6455 DIHED = 77543.5338 1-4 NB = 25537.6375 1-4 EEL = 340922.8703 VDWAALS = 217184.2501 EELEC = -2802190.0994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 66141.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527081.9480 EKtot = 532805.9823 EPtot = -2059887.9303 BOND = 22064.0538 ANGLE = 58458.6850 DIHED = 77549.9527 1-4 NB = 25685.2427 1-4 EEL = 341086.4337 VDWAALS = 217504.6831 EELEC = -2802236.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 66142.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527081.2646 EKtot = 533268.7758 EPtot = -2060350.0404 BOND = 22247.3502 ANGLE = 58519.7576 DIHED = 77555.3990 1-4 NB = 25432.8005 1-4 EEL = 340943.5247 VDWAALS = 216906.4411 EELEC = -2801955.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 66143.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527081.3010 EKtot = 533338.3726 EPtot = -2060419.6736 BOND = 22022.1383 ANGLE = 58480.8766 DIHED = 77582.3726 1-4 NB = 25559.4974 1-4 EEL = 340923.5351 VDWAALS = 218128.8536 EELEC = -2803116.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 66144.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527081.7500 EKtot = 532875.3992 EPtot = -2059957.1493 BOND = 21935.8797 ANGLE = 58582.9826 DIHED = 77406.6752 1-4 NB = 25789.1868 1-4 EEL = 340966.2346 VDWAALS = 217040.4773 EELEC = -2801678.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 66145.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527073.7285 EKtot = 532286.3303 EPtot = -2059360.0588 BOND = 22111.5986 ANGLE = 58588.4497 DIHED = 77487.2095 1-4 NB = 25652.5918 1-4 EEL = 341001.6222 VDWAALS = 218813.4904 EELEC = -2803015.0209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 66146.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527076.7090 EKtot = 533180.7732 EPtot = -2060257.4822 BOND = 21967.8954 ANGLE = 58544.5056 DIHED = 77520.8463 1-4 NB = 25603.9082 1-4 EEL = 340800.7478 VDWAALS = 217174.7183 EELEC = -2801870.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 66147.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527081.9901 EKtot = 532359.1733 EPtot = -2059441.1634 BOND = 22109.7729 ANGLE = 58572.0908 DIHED = 77335.8393 1-4 NB = 25561.5940 1-4 EEL = 341035.6794 VDWAALS = 217474.5292 EELEC = -2801530.6689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 66148.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527084.7223 EKtot = 533379.3853 EPtot = -2060464.1076 BOND = 22005.8287 ANGLE = 58325.8785 DIHED = 77433.1801 1-4 NB = 25626.2201 1-4 EEL = 340989.0313 VDWAALS = 218917.3650 EELEC = -2803761.6114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 66149.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527084.5736 EKtot = 533229.2886 EPtot = -2060313.8621 BOND = 21759.0945 ANGLE = 58713.9236 DIHED = 77323.0180 1-4 NB = 25657.2062 1-4 EEL = 340965.9675 VDWAALS = 216951.4292 EELEC = -2801684.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5088E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 66150.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527075.5975 EKtot = 532655.7212 EPtot = -2059731.3187 BOND = 22274.0522 ANGLE = 58587.9271 DIHED = 77502.0874 1-4 NB = 25608.4639 1-4 EEL = 340923.9737 VDWAALS = 216575.8927 EELEC = -2801203.7157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 66151.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527075.4990 EKtot = 533211.3288 EPtot = -2060286.8278 BOND = 22172.6839 ANGLE = 58498.0017 DIHED = 77472.0146 1-4 NB = 25564.0784 1-4 EEL = 341174.0263 VDWAALS = 216773.4980 EELEC = -2801941.1307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 66152.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527082.4862 EKtot = 532778.6727 EPtot = -2059861.1588 BOND = 21925.5051 ANGLE = 58867.8128 DIHED = 77405.2665 1-4 NB = 25571.1791 1-4 EEL = 341149.3892 VDWAALS = 218082.7748 EELEC = -2802863.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 66153.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527079.2978 EKtot = 533071.3359 EPtot = -2060150.6337 BOND = 21877.1923 ANGLE = 58250.0853 DIHED = 77413.8738 1-4 NB = 25660.5422 1-4 EEL = 341318.0026 VDWAALS = 216111.7000 EELEC = -2800782.0299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 66154.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527080.7915 EKtot = 532761.9864 EPtot = -2059842.7779 BOND = 22012.3030 ANGLE = 58307.6428 DIHED = 77447.1673 1-4 NB = 25634.7435 1-4 EEL = 341076.6002 VDWAALS = 215439.9927 EELEC = -2799761.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5090E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 66155.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527080.5221 EKtot = 533149.7622 EPtot = -2060230.2843 BOND = 22107.0772 ANGLE = 58644.7146 DIHED = 77417.8424 1-4 NB = 25517.5290 1-4 EEL = 341075.0876 VDWAALS = 216846.5467 EELEC = -2801839.0818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 66156.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527076.2803 EKtot = 532990.5075 EPtot = -2060066.7878 BOND = 22031.5597 ANGLE = 58411.9316 DIHED = 77429.4317 1-4 NB = 25650.0615 1-4 EEL = 341431.2564 VDWAALS = 218110.7151 EELEC = -2803131.7438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 66157.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527077.0300 EKtot = 532954.5996 EPtot = -2060031.6296 BOND = 22006.6422 ANGLE = 58672.1669 DIHED = 77420.9537 1-4 NB = 25701.0307 1-4 EEL = 341104.2745 VDWAALS = 216938.3005 EELEC = -2801874.9980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 66158.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1527074.1250 EKtot = 531846.9462 EPtot = -2058921.0712 BOND = 22008.6034 ANGLE = 58279.6593 DIHED = 77266.1901 1-4 NB = 25765.5537 1-4 EEL = 341152.4086 VDWAALS = 217903.9821 EELEC = -2801297.4685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 66159.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527082.9404 EKtot = 532967.8225 EPtot = -2060050.7629 BOND = 22083.7109 ANGLE = 58776.9558 DIHED = 77178.1441 1-4 NB = 25645.6819 1-4 EEL = 341024.1639 VDWAALS = 217485.5555 EELEC = -2802244.9751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 66160.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527071.9250 EKtot = 532360.6971 EPtot = -2059432.6221 BOND = 22107.1208 ANGLE = 58897.9338 DIHED = 77491.8855 1-4 NB = 25620.3488 1-4 EEL = 341077.2492 VDWAALS = 215385.1168 EELEC = -2800012.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 66161.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527081.7424 EKtot = 532838.7117 EPtot = -2059920.4541 BOND = 22099.7374 ANGLE = 58234.0756 DIHED = 77482.3105 1-4 NB = 25638.0094 1-4 EEL = 341112.9766 VDWAALS = 216763.4823 EELEC = -2801251.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 66162.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527080.4368 EKtot = 532915.1581 EPtot = -2059995.5949 BOND = 21934.6570 ANGLE = 58379.7275 DIHED = 77455.5713 1-4 NB = 25712.8038 1-4 EEL = 341021.9638 VDWAALS = 217095.1523 EELEC = -2801595.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 66163.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527082.5646 EKtot = 533712.3804 EPtot = -2060794.9450 BOND = 22078.4164 ANGLE = 58122.5501 DIHED = 77364.6406 1-4 NB = 25532.5792 1-4 EEL = 340924.2953 VDWAALS = 218234.6664 EELEC = -2803052.0930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 66164.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527076.8667 EKtot = 532288.6081 EPtot = -2059365.4747 BOND = 22131.3319 ANGLE = 58302.0317 DIHED = 77274.7155 1-4 NB = 25734.3299 1-4 EEL = 341074.3079 VDWAALS = 217406.9960 EELEC = -2801289.1877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 66165.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527076.6220 EKtot = 532532.8386 EPtot = -2059609.4605 BOND = 21993.4182 ANGLE = 58499.4073 DIHED = 77321.1428 1-4 NB = 25698.4260 1-4 EEL = 341198.0121 VDWAALS = 217259.7884 EELEC = -2801579.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 66166.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527077.3494 EKtot = 532621.5394 EPtot = -2059698.8888 BOND = 22273.1379 ANGLE = 58422.7285 DIHED = 77337.6281 1-4 NB = 25624.4587 1-4 EEL = 340949.0215 VDWAALS = 216414.8163 EELEC = -2800720.6798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 66167.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527070.1394 EKtot = 532697.6836 EPtot = -2059767.8231 BOND = 22086.0970 ANGLE = 58406.8115 DIHED = 77346.6740 1-4 NB = 25634.2267 1-4 EEL = 341003.3781 VDWAALS = 217626.2723 EELEC = -2801871.2826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 66168.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527077.9849 EKtot = 533273.8692 EPtot = -2060351.8541 BOND = 22097.2021 ANGLE = 58432.7119 DIHED = 77305.7513 1-4 NB = 25573.2117 1-4 EEL = 340913.1312 VDWAALS = 216792.0467 EELEC = -2801465.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 66169.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527081.0326 EKtot = 532788.9687 EPtot = -2059870.0013 BOND = 22001.3607 ANGLE = 58245.4451 DIHED = 77367.9901 1-4 NB = 25671.5475 1-4 EEL = 341207.8429 VDWAALS = 218673.1694 EELEC = -2803037.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 66170.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527078.8811 EKtot = 532837.7235 EPtot = -2059916.6046 BOND = 21974.5228 ANGLE = 58608.2176 DIHED = 77405.7007 1-4 NB = 25794.7099 1-4 EEL = 341263.7791 VDWAALS = 217925.2576 EELEC = -2802888.7923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 66171.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527083.1663 EKtot = 532388.5682 EPtot = -2059471.7345 BOND = 22030.0982 ANGLE = 58317.5336 DIHED = 77439.9304 1-4 NB = 25707.6381 1-4 EEL = 341288.2359 VDWAALS = 215625.6729 EELEC = -2799880.8436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 66172.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527078.4197 EKtot = 532325.1260 EPtot = -2059403.5456 BOND = 21996.5389 ANGLE = 58819.7070 DIHED = 77523.2574 1-4 NB = 25728.8011 1-4 EEL = 340884.9736 VDWAALS = 218367.6403 EELEC = -2802724.4639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 66173.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527073.6620 EKtot = 532642.9669 EPtot = -2059716.6288 BOND = 22326.8373 ANGLE = 58381.5695 DIHED = 77546.4593 1-4 NB = 25529.6090 1-4 EEL = 341038.9147 VDWAALS = 215525.7030 EELEC = -2800065.7217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 66174.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527073.0795 EKtot = 532955.6936 EPtot = -2060028.7731 BOND = 22116.7118 ANGLE = 58392.5181 DIHED = 77333.7462 1-4 NB = 25744.8897 1-4 EEL = 341083.6957 VDWAALS = 218011.3008 EELEC = -2802711.6354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 66175.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1527076.5184 EKtot = 533866.3332 EPtot = -2060942.8516 BOND = 22058.6107 ANGLE = 58332.8510 DIHED = 77295.7784 1-4 NB = 25709.5593 1-4 EEL = 341095.4833 VDWAALS = 218391.9553 EELEC = -2803827.0896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 66176.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527078.6452 EKtot = 533460.7131 EPtot = -2060539.3583 BOND = 22180.7847 ANGLE = 58076.1613 DIHED = 77293.7190 1-4 NB = 25761.7232 1-4 EEL = 341160.4106 VDWAALS = 216932.0299 EELEC = -2801944.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 66177.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527080.8114 EKtot = 533272.3598 EPtot = -2060353.1712 BOND = 21980.6625 ANGLE = 58280.3480 DIHED = 77330.9499 1-4 NB = 25692.0970 1-4 EEL = 340978.7359 VDWAALS = 217997.1554 EELEC = -2802613.1199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 66178.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527079.4947 EKtot = 533669.5482 EPtot = -2060749.0429 BOND = 21967.9348 ANGLE = 58331.6989 DIHED = 77345.0951 1-4 NB = 25734.2852 1-4 EEL = 341114.7756 VDWAALS = 217547.0723 EELEC = -2802789.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 66179.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527072.1496 EKtot = 532480.1324 EPtot = -2059552.2820 BOND = 22041.9211 ANGLE = 58611.2246 DIHED = 77254.3153 1-4 NB = 25769.7190 1-4 EEL = 340986.9445 VDWAALS = 217009.7605 EELEC = -2801226.1670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 66180.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527075.9578 EKtot = 533184.7514 EPtot = -2060260.7092 BOND = 22110.6744 ANGLE = 58490.2183 DIHED = 77215.5936 1-4 NB = 25748.7615 1-4 EEL = 340866.1192 VDWAALS = 216267.6120 EELEC = -2800959.6881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 66181.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527075.9191 EKtot = 532429.2214 EPtot = -2059505.1405 BOND = 22241.4291 ANGLE = 58346.5515 DIHED = 77482.0710 1-4 NB = 25721.8155 1-4 EEL = 341244.4797 VDWAALS = 217007.8151 EELEC = -2801549.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 66182.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527069.3351 EKtot = 531978.8442 EPtot = -2059048.1794 BOND = 22073.0746 ANGLE = 58865.7443 DIHED = 77471.3698 1-4 NB = 25653.5402 1-4 EEL = 341062.7788 VDWAALS = 216157.8219 EELEC = -2800332.5088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 66183.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527077.3228 EKtot = 532514.0997 EPtot = -2059591.4225 BOND = 21913.1898 ANGLE = 58726.7756 DIHED = 77344.0295 1-4 NB = 25558.0072 1-4 EEL = 340917.1114 VDWAALS = 217284.5978 EELEC = -2801335.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 66184.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527074.8685 EKtot = 532931.4766 EPtot = -2060006.3450 BOND = 22070.7329 ANGLE = 58798.9196 DIHED = 77325.9560 1-4 NB = 25705.7983 1-4 EEL = 340784.2867 VDWAALS = 216499.9872 EELEC = -2801192.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 66185.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527081.7696 EKtot = 532532.0654 EPtot = -2059613.8351 BOND = 21932.6017 ANGLE = 58640.9662 DIHED = 77486.0398 1-4 NB = 25698.4087 1-4 EEL = 341154.5702 VDWAALS = 215746.6784 EELEC = -2800273.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 66186.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527077.6073 EKtot = 532338.4122 EPtot = -2059416.0195 BOND = 22042.1788 ANGLE = 58617.9646 DIHED = 77480.1856 1-4 NB = 25627.5055 1-4 EEL = 341009.8730 VDWAALS = 218734.4570 EELEC = -2802928.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 66187.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527072.9807 EKtot = 532869.6462 EPtot = -2059942.6269 BOND = 22033.6035 ANGLE = 58647.3324 DIHED = 77221.1847 1-4 NB = 25669.9388 1-4 EEL = 340912.2215 VDWAALS = 217755.9056 EELEC = -2802182.8136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 66188.000 TEMP(K) = 347.46 PRESS = 0.0 Etot = -1527074.8173 EKtot = 531516.2537 EPtot = -2058591.0711 BOND = 22040.8983 ANGLE = 58312.8169 DIHED = 77375.6232 1-4 NB = 25782.3524 1-4 EEL = 341289.4519 VDWAALS = 215587.9176 EELEC = -2798980.1314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 66189.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527077.7104 EKtot = 533037.2569 EPtot = -2060114.9673 BOND = 22174.0371 ANGLE = 58499.2583 DIHED = 77121.0483 1-4 NB = 25626.8533 1-4 EEL = 340902.3179 VDWAALS = 217363.1377 EELEC = -2801801.6198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 66190.000 TEMP(K) = 347.61 PRESS = 0.0 Etot = -1527075.3064 EKtot = 531744.9899 EPtot = -2058820.2962 BOND = 22032.8297 ANGLE = 58320.8746 DIHED = 77365.2239 1-4 NB = 25641.6633 1-4 EEL = 341208.9302 VDWAALS = 216159.4732 EELEC = -2799549.2912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 66191.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527078.4167 EKtot = 532763.2044 EPtot = -2059841.6212 BOND = 22228.5657 ANGLE = 58413.2182 DIHED = 77322.7171 1-4 NB = 25827.4730 1-4 EEL = 341185.3213 VDWAALS = 217040.6544 EELEC = -2801859.5710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 66192.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527076.1970 EKtot = 533492.9516 EPtot = -2060569.1486 BOND = 21937.7490 ANGLE = 58689.2925 DIHED = 77365.4575 1-4 NB = 25487.9426 1-4 EEL = 341016.5204 VDWAALS = 217946.1983 EELEC = -2803012.3088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 66193.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527071.1946 EKtot = 532203.1428 EPtot = -2059274.3374 BOND = 22123.4826 ANGLE = 58200.9749 DIHED = 77352.1225 1-4 NB = 25689.8105 1-4 EEL = 341123.9459 VDWAALS = 216437.3863 EELEC = -2800202.0601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 66194.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527080.6747 EKtot = 532599.2265 EPtot = -2059679.9012 BOND = 22039.9974 ANGLE = 58289.6003 DIHED = 77571.9715 1-4 NB = 25730.8622 1-4 EEL = 341310.2413 VDWAALS = 216675.4855 EELEC = -2801298.0593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 66195.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527080.6285 EKtot = 532629.6043 EPtot = -2059710.2329 BOND = 22196.0244 ANGLE = 58220.6249 DIHED = 77418.3913 1-4 NB = 25698.7375 1-4 EEL = 341258.6640 VDWAALS = 217149.7502 EELEC = -2801652.4251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 66196.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527081.5818 EKtot = 532528.4750 EPtot = -2059610.0568 BOND = 21919.2209 ANGLE = 58474.8828 DIHED = 77496.9009 1-4 NB = 25594.6135 1-4 EEL = 341071.0218 VDWAALS = 215786.8990 EELEC = -2799953.5956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 66197.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527075.3117 EKtot = 532824.2546 EPtot = -2059899.5662 BOND = 21939.5530 ANGLE = 58579.2303 DIHED = 77517.7393 1-4 NB = 25725.9786 1-4 EEL = 341169.7553 VDWAALS = 217595.2397 EELEC = -2802427.0625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 66198.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527075.0263 EKtot = 532649.4742 EPtot = -2059724.5004 BOND = 22021.4317 ANGLE = 58315.5477 DIHED = 77581.4759 1-4 NB = 25638.3548 1-4 EEL = 341202.3137 VDWAALS = 216695.2640 EELEC = -2801178.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 66199.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527078.0199 EKtot = 533086.6017 EPtot = -2060164.6216 BOND = 21956.8615 ANGLE = 58187.6051 DIHED = 77404.0489 1-4 NB = 25621.9053 1-4 EEL = 341158.3263 VDWAALS = 216630.7802 EELEC = -2801124.1489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5205E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 66200.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527078.8876 EKtot = 532454.1869 EPtot = -2059533.0744 BOND = 22008.5884 ANGLE = 58300.1784 DIHED = 77439.0003 1-4 NB = 25662.9097 1-4 EEL = 341322.0892 VDWAALS = 216847.0677 EELEC = -2801112.9081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 66201.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527078.4166 EKtot = 533015.3609 EPtot = -2060093.7775 BOND = 21891.9143 ANGLE = 58355.0951 DIHED = 77371.9902 1-4 NB = 25724.3348 1-4 EEL = 340970.8558 VDWAALS = 216965.1769 EELEC = -2801373.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 66202.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527075.5025 EKtot = 533159.5174 EPtot = -2060235.0200 BOND = 22204.9804 ANGLE = 58270.8722 DIHED = 77392.4245 1-4 NB = 25662.6155 1-4 EEL = 341003.7720 VDWAALS = 217454.2296 EELEC = -2802223.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 66203.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527077.5470 EKtot = 532986.6389 EPtot = -2060064.1858 BOND = 21907.9145 ANGLE = 58510.9128 DIHED = 77370.9581 1-4 NB = 25741.7833 1-4 EEL = 341358.3760 VDWAALS = 216474.5372 EELEC = -2801428.6677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 66204.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527074.2718 EKtot = 532761.2255 EPtot = -2059835.4973 BOND = 21897.8352 ANGLE = 58315.4183 DIHED = 77338.5948 1-4 NB = 25735.1067 1-4 EEL = 341170.7544 VDWAALS = 216460.1876 EELEC = -2800753.3943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 66205.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527072.8422 EKtot = 532631.4650 EPtot = -2059704.3073 BOND = 22123.5644 ANGLE = 58405.5074 DIHED = 77408.3542 1-4 NB = 25743.2313 1-4 EEL = 341217.6918 VDWAALS = 217847.1925 EELEC = -2802449.8489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 66206.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527077.8655 EKtot = 533674.8738 EPtot = -2060752.7392 BOND = 21812.7023 ANGLE = 58823.4586 DIHED = 77483.1517 1-4 NB = 25696.3419 1-4 EEL = 341019.8378 VDWAALS = 217484.5575 EELEC = -2803072.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 66207.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527079.6173 EKtot = 533287.4545 EPtot = -2060367.0718 BOND = 22124.1045 ANGLE = 58431.8500 DIHED = 77334.3429 1-4 NB = 25537.5758 1-4 EEL = 341014.5048 VDWAALS = 216973.2985 EELEC = -2801782.7483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 66208.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527071.5880 EKtot = 532534.5387 EPtot = -2059606.1267 BOND = 22345.8849 ANGLE = 58340.8539 DIHED = 77444.6331 1-4 NB = 25667.3401 1-4 EEL = 341047.3532 VDWAALS = 216681.8699 EELEC = -2801134.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 66209.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527080.2795 EKtot = 533568.5923 EPtot = -2060648.8718 BOND = 21622.1958 ANGLE = 58592.2224 DIHED = 77461.1860 1-4 NB = 25780.5353 1-4 EEL = 341215.5527 VDWAALS = 217080.7241 EELEC = -2802401.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 66210.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527082.9276 EKtot = 533268.7331 EPtot = -2060351.6607 BOND = 21922.3934 ANGLE = 58564.6047 DIHED = 77347.6785 1-4 NB = 25666.5663 1-4 EEL = 341114.6307 VDWAALS = 218075.4175 EELEC = -2803042.9517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 66211.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527088.4923 EKtot = 533439.3854 EPtot = -2060527.8777 BOND = 22023.3213 ANGLE = 58248.2771 DIHED = 77634.5199 1-4 NB = 25610.3024 1-4 EEL = 341166.4101 VDWAALS = 217194.2328 EELEC = -2802404.9415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 66212.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527077.7065 EKtot = 532565.9839 EPtot = -2059643.6905 BOND = 22206.1422 ANGLE = 58416.0331 DIHED = 77583.8153 1-4 NB = 25638.9468 1-4 EEL = 340920.6822 VDWAALS = 218684.0161 EELEC = -2803093.3262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 66213.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527077.0488 EKtot = 533228.6873 EPtot = -2060305.7361 BOND = 22078.9778 ANGLE = 58547.1448 DIHED = 77531.4575 1-4 NB = 25583.3682 1-4 EEL = 341251.3975 VDWAALS = 216535.5278 EELEC = -2801833.6097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 66214.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527074.8745 EKtot = 533099.0977 EPtot = -2060173.9722 BOND = 22198.3867 ANGLE = 58216.1181 DIHED = 77509.5780 1-4 NB = 25697.0425 1-4 EEL = 341471.7081 VDWAALS = 217880.6290 EELEC = -2803147.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 66215.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527073.0471 EKtot = 533122.0515 EPtot = -2060195.0986 BOND = 22110.8832 ANGLE = 58489.2523 DIHED = 77608.9930 1-4 NB = 25720.3010 1-4 EEL = 341014.6968 VDWAALS = 216239.2792 EELEC = -2801378.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 66216.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527073.8279 EKtot = 533102.5986 EPtot = -2060176.4265 BOND = 22008.7545 ANGLE = 58858.1314 DIHED = 77408.8299 1-4 NB = 25682.7834 1-4 EEL = 341204.2626 VDWAALS = 217161.7646 EELEC = -2802500.9530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 66217.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527083.5620 EKtot = 533381.3947 EPtot = -2060464.9567 BOND = 22094.6081 ANGLE = 58191.1965 DIHED = 77428.1447 1-4 NB = 25721.9969 1-4 EEL = 340950.3980 VDWAALS = 216971.3726 EELEC = -2801822.6735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 66218.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527076.7295 EKtot = 533037.6382 EPtot = -2060114.3677 BOND = 22304.1545 ANGLE = 58084.2576 DIHED = 77405.2273 1-4 NB = 25647.1103 1-4 EEL = 341299.0031 VDWAALS = 216027.5800 EELEC = -2800881.7006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 66219.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527075.9832 EKtot = 532557.5944 EPtot = -2059633.5776 BOND = 21922.9261 ANGLE = 58537.9466 DIHED = 77420.2524 1-4 NB = 25625.3897 1-4 EEL = 340998.3451 VDWAALS = 217785.2042 EELEC = -2801923.6417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 66220.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527073.6895 EKtot = 533269.2737 EPtot = -2060342.9632 BOND = 21954.0577 ANGLE = 58880.0982 DIHED = 77347.9965 1-4 NB = 25709.0029 1-4 EEL = 341107.3154 VDWAALS = 216877.3550 EELEC = -2802218.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 66221.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527076.9346 EKtot = 532776.9439 EPtot = -2059853.8785 BOND = 22162.2103 ANGLE = 58028.8985 DIHED = 77355.6284 1-4 NB = 25649.6236 1-4 EEL = 341114.5832 VDWAALS = 217256.5949 EELEC = -2801421.4173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 66222.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527075.3279 EKtot = 533126.9166 EPtot = -2060202.2445 BOND = 21935.0329 ANGLE = 58566.0001 DIHED = 77635.9058 1-4 NB = 25701.8817 1-4 EEL = 341191.4794 VDWAALS = 217841.6299 EELEC = -2803074.1744 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 66223.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527071.3799 EKtot = 532717.9235 EPtot = -2059789.3034 BOND = 22097.6568 ANGLE = 58777.3079 DIHED = 77364.6370 1-4 NB = 25595.0238 1-4 EEL = 341195.2649 VDWAALS = 217753.8621 EELEC = -2802573.0560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 66224.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527079.0931 EKtot = 533258.9001 EPtot = -2060337.9932 BOND = 21748.7058 ANGLE = 58667.4757 DIHED = 77609.5542 1-4 NB = 25735.6554 1-4 EEL = 340817.4302 VDWAALS = 217119.5834 EELEC = -2802036.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 66225.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527078.9821 EKtot = 532725.2837 EPtot = -2059804.2658 BOND = 21857.6997 ANGLE = 58658.8873 DIHED = 77426.9426 1-4 NB = 25718.8373 1-4 EEL = 341022.9370 VDWAALS = 217034.2461 EELEC = -2801523.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 66226.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527079.2573 EKtot = 533115.1946 EPtot = -2060194.4519 BOND = 21984.8170 ANGLE = 58372.5864 DIHED = 77396.3649 1-4 NB = 25624.0157 1-4 EEL = 340913.3946 VDWAALS = 217649.2700 EELEC = -2802134.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 66227.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527068.2922 EKtot = 532882.6531 EPtot = -2059950.9454 BOND = 22168.3194 ANGLE = 58447.1278 DIHED = 77350.3299 1-4 NB = 25690.8648 1-4 EEL = 341167.8172 VDWAALS = 217197.4878 EELEC = -2801972.8922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 66228.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1527072.1373 EKtot = 533806.2864 EPtot = -2060878.4237 BOND = 22189.8328 ANGLE = 58632.4904 DIHED = 77355.0814 1-4 NB = 25663.5979 1-4 EEL = 341017.6648 VDWAALS = 217192.2194 EELEC = -2802929.3105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 66229.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527077.2226 EKtot = 532354.3388 EPtot = -2059431.5613 BOND = 22063.1624 ANGLE = 58545.5295 DIHED = 77584.8142 1-4 NB = 25639.1360 1-4 EEL = 341255.9460 VDWAALS = 218633.1262 EELEC = -2803153.2757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 66230.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527076.9640 EKtot = 532714.4815 EPtot = -2059791.4455 BOND = 22185.3035 ANGLE = 58632.7199 DIHED = 77386.4008 1-4 NB = 25659.9328 1-4 EEL = 341063.0175 VDWAALS = 216845.4510 EELEC = -2801564.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 66231.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527081.0232 EKtot = 533197.5342 EPtot = -2060278.5574 BOND = 22036.7751 ANGLE = 58775.5965 DIHED = 77304.0004 1-4 NB = 25773.3102 1-4 EEL = 341109.6631 VDWAALS = 216560.0545 EELEC = -2801837.9573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 66232.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527076.9456 EKtot = 532230.0376 EPtot = -2059306.9831 BOND = 21997.7262 ANGLE = 58702.9350 DIHED = 77450.9238 1-4 NB = 25676.1435 1-4 EEL = 341028.8314 VDWAALS = 216558.7850 EELEC = -2800722.3281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 66233.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527075.2965 EKtot = 532837.5081 EPtot = -2059912.8047 BOND = 21854.7583 ANGLE = 58839.1043 DIHED = 77475.4822 1-4 NB = 25709.2272 1-4 EEL = 341100.7414 VDWAALS = 216853.2862 EELEC = -2801745.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 66234.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527079.6140 EKtot = 532856.6744 EPtot = -2059936.2884 BOND = 22099.6927 ANGLE = 58539.5839 DIHED = 77294.5206 1-4 NB = 25786.3109 1-4 EEL = 341287.7150 VDWAALS = 217516.3517 EELEC = -2802460.4631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 66235.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527075.9046 EKtot = 533484.0550 EPtot = -2060559.9597 BOND = 22166.4359 ANGLE = 58565.4709 DIHED = 77372.1759 1-4 NB = 25689.4317 1-4 EEL = 341370.6689 VDWAALS = 217534.3595 EELEC = -2803258.5025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 66236.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527077.7546 EKtot = 532216.3003 EPtot = -2059294.0548 BOND = 22048.7530 ANGLE = 58219.9864 DIHED = 77470.1895 1-4 NB = 25712.7306 1-4 EEL = 341198.9600 VDWAALS = 216546.9137 EELEC = -2800491.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 66237.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527077.3911 EKtot = 533225.4821 EPtot = -2060302.8732 BOND = 22023.6339 ANGLE = 58494.1963 DIHED = 77353.4883 1-4 NB = 25628.9379 1-4 EEL = 341209.1916 VDWAALS = 216601.9196 EELEC = -2801614.2407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 66238.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1527072.5458 EKtot = 532030.8501 EPtot = -2059103.3959 BOND = 22280.4289 ANGLE = 58840.4956 DIHED = 77460.1069 1-4 NB = 25648.3372 1-4 EEL = 340952.8535 VDWAALS = 216594.9380 EELEC = -2800880.5560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 66239.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527080.1271 EKtot = 533072.6397 EPtot = -2060152.7668 BOND = 22184.9042 ANGLE = 58554.9584 DIHED = 77517.7209 1-4 NB = 25626.5675 1-4 EEL = 340845.1548 VDWAALS = 217040.0300 EELEC = -2801922.1026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 66240.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527083.3588 EKtot = 532313.6906 EPtot = -2059397.0494 BOND = 22056.0635 ANGLE = 58404.9923 DIHED = 77452.0925 1-4 NB = 25809.4418 1-4 EEL = 341343.8189 VDWAALS = 217760.4381 EELEC = -2802223.8965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 66241.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527077.7997 EKtot = 533083.7412 EPtot = -2060161.5408 BOND = 21934.9192 ANGLE = 58765.6494 DIHED = 77439.8347 1-4 NB = 25711.0309 1-4 EEL = 341166.1656 VDWAALS = 216859.0536 EELEC = -2802038.1942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 66242.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527073.1043 EKtot = 532429.3142 EPtot = -2059502.4185 BOND = 22187.7007 ANGLE = 58463.8722 DIHED = 77416.2704 1-4 NB = 25760.0183 1-4 EEL = 341220.6061 VDWAALS = 216892.9714 EELEC = -2801443.8576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 66243.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527076.4699 EKtot = 533214.4187 EPtot = -2060290.8887 BOND = 22179.7333 ANGLE = 58358.9678 DIHED = 77500.9926 1-4 NB = 25691.5931 1-4 EEL = 341203.0638 VDWAALS = 216587.8306 EELEC = -2801813.0699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 66244.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527075.2315 EKtot = 533292.4271 EPtot = -2060367.6585 BOND = 21999.2946 ANGLE = 58624.9011 DIHED = 77418.6940 1-4 NB = 25751.9064 1-4 EEL = 341130.6599 VDWAALS = 216782.9001 EELEC = -2802076.0147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 66245.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527081.4045 EKtot = 533409.1816 EPtot = -2060490.5861 BOND = 22270.8574 ANGLE = 58270.1998 DIHED = 77624.8116 1-4 NB = 25689.7006 1-4 EEL = 341162.7835 VDWAALS = 216384.9831 EELEC = -2801893.9221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 66246.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527079.1544 EKtot = 533137.8700 EPtot = -2060217.0244 BOND = 22112.7196 ANGLE = 58175.6270 DIHED = 77391.7485 1-4 NB = 25800.6150 1-4 EEL = 340882.6943 VDWAALS = 215788.6571 EELEC = -2800369.0860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 66247.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527073.9725 EKtot = 532992.7284 EPtot = -2060066.7008 BOND = 22071.6399 ANGLE = 58725.0728 DIHED = 77399.1908 1-4 NB = 25741.7412 1-4 EEL = 341166.2972 VDWAALS = 217429.4587 EELEC = -2802600.1015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 66248.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527076.4621 EKtot = 532551.9851 EPtot = -2059628.4471 BOND = 21961.1259 ANGLE = 58283.3301 DIHED = 77602.3136 1-4 NB = 25562.1373 1-4 EEL = 341001.4058 VDWAALS = 218054.1221 EELEC = -2802092.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 66249.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1527079.1031 EKtot = 533808.2410 EPtot = -2060887.3440 BOND = 21850.5297 ANGLE = 58498.1877 DIHED = 77578.9725 1-4 NB = 25734.3403 1-4 EEL = 341268.0109 VDWAALS = 216741.9397 EELEC = -2802559.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 66250.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527076.8825 EKtot = 532540.3227 EPtot = -2059617.2052 BOND = 21934.6756 ANGLE = 58146.1206 DIHED = 77378.9072 1-4 NB = 25736.1068 1-4 EEL = 341187.3791 VDWAALS = 218790.0786 EELEC = -2802790.4731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 66251.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527075.7397 EKtot = 532882.8008 EPtot = -2059958.5406 BOND = 22174.1096 ANGLE = 58256.7758 DIHED = 77408.6012 1-4 NB = 25662.6097 1-4 EEL = 341186.5317 VDWAALS = 217777.6223 EELEC = -2802424.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 66252.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527074.2855 EKtot = 532081.6967 EPtot = -2059155.9822 BOND = 21951.7170 ANGLE = 58705.0448 DIHED = 77469.5162 1-4 NB = 25661.6001 1-4 EEL = 341015.3783 VDWAALS = 217807.1064 EELEC = -2801766.3451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 66253.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527077.4072 EKtot = 533085.8150 EPtot = -2060163.2222 BOND = 21988.0506 ANGLE = 58177.9110 DIHED = 77353.3824 1-4 NB = 25742.7722 1-4 EEL = 341187.3303 VDWAALS = 216425.6339 EELEC = -2801038.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 66254.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527076.1953 EKtot = 533001.7449 EPtot = -2060077.9402 BOND = 21934.9895 ANGLE = 58570.5582 DIHED = 77308.9342 1-4 NB = 25799.5623 1-4 EEL = 341303.3674 VDWAALS = 217799.2934 EELEC = -2802794.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 66255.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527072.3342 EKtot = 533368.2779 EPtot = -2060440.6121 BOND = 22077.1187 ANGLE = 58464.6017 DIHED = 77415.0747 1-4 NB = 25716.0756 1-4 EEL = 341154.4726 VDWAALS = 218627.6350 EELEC = -2803895.5904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 66256.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527073.4933 EKtot = 532518.0664 EPtot = -2059591.5597 BOND = 22069.7248 ANGLE = 58325.3819 DIHED = 77402.1769 1-4 NB = 25623.3681 1-4 EEL = 341191.4813 VDWAALS = 216153.2079 EELEC = -2800356.9007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 66257.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527075.7713 EKtot = 532923.3937 EPtot = -2059999.1651 BOND = 22109.0261 ANGLE = 58619.3979 DIHED = 77398.8358 1-4 NB = 25612.2462 1-4 EEL = 341174.7676 VDWAALS = 217028.1430 EELEC = -2801941.5816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 66258.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527075.3867 EKtot = 532696.5451 EPtot = -2059771.9318 BOND = 21950.5209 ANGLE = 58797.0806 DIHED = 77454.3169 1-4 NB = 25643.2462 1-4 EEL = 341398.5154 VDWAALS = 217074.4837 EELEC = -2802090.0954 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) = 66259.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527074.7336 EKtot = 532954.6186 EPtot = -2060029.3522 BOND = 22053.7005 ANGLE = 58346.2729 DIHED = 77361.0346 1-4 NB = 25734.2653 1-4 EEL = 341433.0935 VDWAALS = 217331.6482 EELEC = -2802289.3671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 66260.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527079.0666 EKtot = 532982.8055 EPtot = -2060061.8721 BOND = 22155.8609 ANGLE = 58294.6303 DIHED = 77473.1082 1-4 NB = 25720.7452 1-4 EEL = 341438.4668 VDWAALS = 215993.7997 EELEC = -2801138.4833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 66261.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527078.8546 EKtot = 532791.0775 EPtot = -2059869.9321 BOND = 22159.4003 ANGLE = 58487.8511 DIHED = 77484.8187 1-4 NB = 25510.0046 1-4 EEL = 341172.2507 VDWAALS = 216432.2690 EELEC = -2801116.5265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4358E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 66262.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527076.4055 EKtot = 532792.8425 EPtot = -2059869.2480 BOND = 22015.6657 ANGLE = 58804.8325 DIHED = 77235.9342 1-4 NB = 25630.3272 1-4 EEL = 341248.4938 VDWAALS = 218729.9244 EELEC = -2803534.4258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 66263.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527074.8976 EKtot = 532754.4621 EPtot = -2059829.3597 BOND = 22105.4056 ANGLE = 58314.2162 DIHED = 77447.3623 1-4 NB = 25773.6964 1-4 EEL = 341352.5810 VDWAALS = 216866.5602 EELEC = -2801689.1814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 66264.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1527082.8618 EKtot = 533882.1844 EPtot = -2060965.0462 BOND = 22045.5252 ANGLE = 58048.2261 DIHED = 77565.9934 1-4 NB = 25691.1906 1-4 EEL = 341178.2399 VDWAALS = 217466.3500 EELEC = -2802960.5715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 66265.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1527078.4717 EKtot = 531770.3337 EPtot = -2058848.8055 BOND = 22154.5001 ANGLE = 58449.7050 DIHED = 77451.8751 1-4 NB = 25679.3481 1-4 EEL = 341264.0567 VDWAALS = 216721.7386 EELEC = -2800570.0290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 66266.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527077.3837 EKtot = 532836.7414 EPtot = -2059914.1251 BOND = 22006.7578 ANGLE = 58433.4752 DIHED = 77577.8950 1-4 NB = 25743.0153 1-4 EEL = 341343.2805 VDWAALS = 217141.8834 EELEC = -2802160.4322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 66267.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1527076.2079 EKtot = 533846.7249 EPtot = -2060922.9327 BOND = 22200.5058 ANGLE = 58448.3670 DIHED = 77395.8968 1-4 NB = 25524.8699 1-4 EEL = 341153.3527 VDWAALS = 217595.2798 EELEC = -2803241.2046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 66268.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527079.8118 EKtot = 532513.5744 EPtot = -2059593.3862 BOND = 22054.2396 ANGLE = 58688.3135 DIHED = 77539.2795 1-4 NB = 25651.9332 1-4 EEL = 341048.4093 VDWAALS = 217245.5589 EELEC = -2801821.1202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 66269.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527082.4061 EKtot = 532163.6745 EPtot = -2059246.0806 BOND = 22128.6074 ANGLE = 58585.4796 DIHED = 77486.1294 1-4 NB = 25667.4199 1-4 EEL = 340948.9944 VDWAALS = 218033.4208 EELEC = -2802096.1321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 66270.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527075.0322 EKtot = 533178.7769 EPtot = -2060253.8091 BOND = 22124.6666 ANGLE = 58655.8820 DIHED = 77351.8518 1-4 NB = 25643.4716 1-4 EEL = 341374.6386 VDWAALS = 216840.1144 EELEC = -2802244.4340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 66271.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527076.6680 EKtot = 532822.4768 EPtot = -2059899.1449 BOND = 22299.3795 ANGLE = 58420.7424 DIHED = 77527.0735 1-4 NB = 25563.7086 1-4 EEL = 340984.2259 VDWAALS = 216645.0544 EELEC = -2801339.3290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 66272.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527078.4721 EKtot = 533209.3050 EPtot = -2060287.7771 BOND = 22026.3192 ANGLE = 58535.4155 DIHED = 77500.6966 1-4 NB = 25572.0508 1-4 EEL = 340779.8923 VDWAALS = 217410.5747 EELEC = -2802112.7262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 66273.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527068.9522 EKtot = 532468.3502 EPtot = -2059537.3024 BOND = 22084.6382 ANGLE = 58401.6047 DIHED = 77447.7895 1-4 NB = 25633.5033 1-4 EEL = 341070.1333 VDWAALS = 218441.7824 EELEC = -2802616.7538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 66274.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527068.2825 EKtot = 532146.5179 EPtot = -2059214.8004 BOND = 22032.5273 ANGLE = 58387.3069 DIHED = 77501.3078 1-4 NB = 25761.1898 1-4 EEL = 340998.6945 VDWAALS = 214705.2198 EELEC = -2798601.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 66275.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527071.5955 EKtot = 532946.1563 EPtot = -2060017.7517 BOND = 22178.2990 ANGLE = 58731.9922 DIHED = 77576.8323 1-4 NB = 25582.6774 1-4 EEL = 341167.5646 VDWAALS = 217827.0181 EELEC = -2803082.1354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 66276.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527077.4298 EKtot = 533086.5166 EPtot = -2060163.9464 BOND = 21863.7252 ANGLE = 58618.2111 DIHED = 77349.6898 1-4 NB = 25585.1926 1-4 EEL = 341234.6987 VDWAALS = 217918.8371 EELEC = -2802734.3009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 66277.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527079.0566 EKtot = 532827.2970 EPtot = -2059906.3536 BOND = 22058.3650 ANGLE = 58410.9103 DIHED = 77442.8233 1-4 NB = 25728.3722 1-4 EEL = 341436.1544 VDWAALS = 218211.7826 EELEC = -2803194.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 66278.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527071.3135 EKtot = 531826.2925 EPtot = -2058897.6060 BOND = 22205.0068 ANGLE = 58532.1299 DIHED = 77357.3361 1-4 NB = 25712.9508 1-4 EEL = 341181.4955 VDWAALS = 218344.9981 EELEC = -2802231.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 66279.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527076.3684 EKtot = 533262.8875 EPtot = -2060339.2558 BOND = 21973.5140 ANGLE = 58641.4448 DIHED = 77293.6655 1-4 NB = 25677.9185 1-4 EEL = 340687.3607 VDWAALS = 218095.6158 EELEC = -2802708.7752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 66280.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527075.9614 EKtot = 533018.0247 EPtot = -2060093.9861 BOND = 22185.3525 ANGLE = 58314.8042 DIHED = 77411.3268 1-4 NB = 25602.3617 1-4 EEL = 341130.9436 VDWAALS = 217169.4395 EELEC = -2801908.2145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 66281.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527080.6282 EKtot = 533084.1194 EPtot = -2060164.7476 BOND = 22179.8651 ANGLE = 58206.0590 DIHED = 77280.5491 1-4 NB = 25605.0409 1-4 EEL = 341170.5006 VDWAALS = 218553.8978 EELEC = -2803160.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 66282.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527074.9800 EKtot = 532471.1477 EPtot = -2059546.1277 BOND = 22120.1389 ANGLE = 58931.7525 DIHED = 77465.8629 1-4 NB = 25760.6804 1-4 EEL = 341300.9357 VDWAALS = 217016.9550 EELEC = -2802142.4532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 66283.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527074.0177 EKtot = 532197.2404 EPtot = -2059271.2581 BOND = 22006.1369 ANGLE = 58939.0549 DIHED = 77529.2496 1-4 NB = 25758.7466 1-4 EEL = 341223.0569 VDWAALS = 215621.8227 EELEC = -2800349.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 66284.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527078.9540 EKtot = 532466.6533 EPtot = -2059545.6073 BOND = 21993.5987 ANGLE = 58741.5492 DIHED = 77582.1535 1-4 NB = 25783.2516 1-4 EEL = 341400.3047 VDWAALS = 217256.4416 EELEC = -2802302.9066 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 66285.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527081.6361 EKtot = 533348.0180 EPtot = -2060429.6540 BOND = 22266.4570 ANGLE = 58195.0290 DIHED = 77514.5078 1-4 NB = 25696.2428 1-4 EEL = 341283.8064 VDWAALS = 217557.1734 EELEC = -2802942.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 66286.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527080.9550 EKtot = 533122.4075 EPtot = -2060203.3624 BOND = 22071.8531 ANGLE = 58511.1919 DIHED = 77401.0041 1-4 NB = 25629.5141 1-4 EEL = 341228.3073 VDWAALS = 216842.3177 EELEC = -2801887.5507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 66287.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527080.5718 EKtot = 532878.5529 EPtot = -2059959.1247 BOND = 22347.0308 ANGLE = 58434.9826 DIHED = 77370.1343 1-4 NB = 25590.7170 1-4 EEL = 341325.0758 VDWAALS = 217742.9690 EELEC = -2802770.0342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 66288.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527079.2552 EKtot = 532786.5411 EPtot = -2059865.7963 BOND = 22157.6852 ANGLE = 58530.1549 DIHED = 77536.1199 1-4 NB = 25658.5677 1-4 EEL = 341141.0954 VDWAALS = 216837.2130 EELEC = -2801726.6322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 66289.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527075.1979 EKtot = 533275.4367 EPtot = -2060350.6346 BOND = 21795.2161 ANGLE = 58545.3364 DIHED = 77630.0003 1-4 NB = 25796.0173 1-4 EEL = 341298.9504 VDWAALS = 216616.0725 EELEC = -2802032.2274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 66290.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1527069.3353 EKtot = 532030.3292 EPtot = -2059099.6645 BOND = 22164.9237 ANGLE = 58815.2387 DIHED = 77594.5283 1-4 NB = 25550.4895 1-4 EEL = 341182.2969 VDWAALS = 217644.2274 EELEC = -2802051.3691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 66291.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527075.9644 EKtot = 533317.4067 EPtot = -2060393.3710 BOND = 22217.1520 ANGLE = 58665.9421 DIHED = 77501.0830 1-4 NB = 25680.5402 1-4 EEL = 341355.4873 VDWAALS = 216936.2585 EELEC = -2802749.8340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 66292.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1527074.6451 EKtot = 532105.5759 EPtot = -2059180.2211 BOND = 22138.1014 ANGLE = 58628.0677 DIHED = 77374.1100 1-4 NB = 25544.3070 1-4 EEL = 341276.1719 VDWAALS = 217631.1752 EELEC = -2801772.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 66293.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527067.4219 EKtot = 532802.7987 EPtot = -2059870.2207 BOND = 22160.4013 ANGLE = 58521.5041 DIHED = 77544.7102 1-4 NB = 25712.8878 1-4 EEL = 341500.0845 VDWAALS = 218196.2467 EELEC = -2803506.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 66294.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527073.2654 EKtot = 532434.8757 EPtot = -2059508.1411 BOND = 22302.8906 ANGLE = 58493.8008 DIHED = 77501.0075 1-4 NB = 25694.1646 1-4 EEL = 340923.8238 VDWAALS = 215444.3976 EELEC = -2799868.2260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 66295.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527076.8566 EKtot = 532081.4243 EPtot = -2059158.2809 BOND = 21936.3283 ANGLE = 58656.4139 DIHED = 77464.4350 1-4 NB = 25811.5687 1-4 EEL = 341220.8298 VDWAALS = 217124.0889 EELEC = -2801371.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 66296.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527071.3871 EKtot = 532808.0059 EPtot = -2059879.3930 BOND = 22259.7850 ANGLE = 58472.2759 DIHED = 77465.5882 1-4 NB = 25680.4264 1-4 EEL = 341274.8347 VDWAALS = 217271.6981 EELEC = -2802304.0011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 66297.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527075.0615 EKtot = 532616.5179 EPtot = -2059691.5794 BOND = 22119.4540 ANGLE = 58606.7744 DIHED = 77578.2591 1-4 NB = 25753.5818 1-4 EEL = 340925.9670 VDWAALS = 218139.9639 EELEC = -2802815.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 66298.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527073.6171 EKtot = 533112.4038 EPtot = -2060186.0209 BOND = 22196.2990 ANGLE = 58053.9156 DIHED = 77508.0079 1-4 NB = 25678.9949 1-4 EEL = 341064.0997 VDWAALS = 215796.2416 EELEC = -2800483.5796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 66299.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527072.9740 EKtot = 532966.9031 EPtot = -2060039.8772 BOND = 22067.8817 ANGLE = 58219.0019 DIHED = 77416.7099 1-4 NB = 25615.6113 1-4 EEL = 341471.6793 VDWAALS = 217035.3996 EELEC = -2801866.1609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 66300.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527071.4936 EKtot = 532572.2425 EPtot = -2059643.7362 BOND = 22131.8817 ANGLE = 58621.5648 DIHED = 77536.7597 1-4 NB = 25601.2132 1-4 EEL = 341113.1444 VDWAALS = 216644.7702 EELEC = -2801293.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 66301.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527074.1543 EKtot = 532672.2289 EPtot = -2059746.3832 BOND = 22222.0557 ANGLE = 58576.5577 DIHED = 77532.5250 1-4 NB = 25613.0873 1-4 EEL = 341183.2200 VDWAALS = 217029.0380 EELEC = -2801902.8669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 66302.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527075.7529 EKtot = 532356.7910 EPtot = -2059432.5439 BOND = 21964.7718 ANGLE = 58562.2674 DIHED = 77471.0870 1-4 NB = 25735.3473 1-4 EEL = 341295.5667 VDWAALS = 216847.5855 EELEC = -2801309.1696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 66303.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527068.9319 EKtot = 532507.5445 EPtot = -2059576.4764 BOND = 21910.8659 ANGLE = 58557.2493 DIHED = 77431.3755 1-4 NB = 25727.4756 1-4 EEL = 341414.8146 VDWAALS = 218465.8984 EELEC = -2803084.1556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 66304.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527074.2209 EKtot = 533589.9766 EPtot = -2060664.1975 BOND = 22246.3745 ANGLE = 58487.6559 DIHED = 77547.5824 1-4 NB = 25783.1885 1-4 EEL = 341099.1868 VDWAALS = 217486.9667 EELEC = -2803315.1523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 66305.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527063.9528 EKtot = 532420.9628 EPtot = -2059484.9156 BOND = 22190.6408 ANGLE = 58622.8680 DIHED = 77545.4740 1-4 NB = 25495.5211 1-4 EEL = 340935.6802 VDWAALS = 217550.1687 EELEC = -2801825.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 66306.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1527070.2621 EKtot = 533936.2138 EPtot = -2061006.4758 BOND = 22103.1903 ANGLE = 58449.9703 DIHED = 77573.1523 1-4 NB = 25681.4884 1-4 EEL = 341320.8144 VDWAALS = 216454.0280 EELEC = -2802589.1196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 66307.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527069.2441 EKtot = 532869.2003 EPtot = -2059938.4444 BOND = 22004.9430 ANGLE = 58454.4999 DIHED = 77550.1749 1-4 NB = 25690.6342 1-4 EEL = 341069.5392 VDWAALS = 216675.2226 EELEC = -2801383.4582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 66308.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527069.6605 EKtot = 532317.6554 EPtot = -2059387.3159 BOND = 22031.6056 ANGLE = 58596.3903 DIHED = 77478.2126 1-4 NB = 25656.2271 1-4 EEL = 341210.2290 VDWAALS = 216714.2648 EELEC = -2801074.2453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 66309.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527074.3935 EKtot = 532408.5017 EPtot = -2059482.8952 BOND = 21914.4894 ANGLE = 58569.6735 DIHED = 77472.4440 1-4 NB = 25696.0192 1-4 EEL = 341452.8027 VDWAALS = 216729.9091 EELEC = -2801318.2330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 66310.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527073.7505 EKtot = 533502.8900 EPtot = -2060576.6405 BOND = 21942.3347 ANGLE = 58641.2637 DIHED = 77497.7670 1-4 NB = 25661.5807 1-4 EEL = 341023.3692 VDWAALS = 218351.7906 EELEC = -2803694.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 66311.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527067.7702 EKtot = 533030.3566 EPtot = -2060098.1268 BOND = 22008.1584 ANGLE = 58292.0741 DIHED = 77363.6848 1-4 NB = 25661.6475 1-4 EEL = 341059.4107 VDWAALS = 217054.2516 EELEC = -2801537.3540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 66312.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527067.0006 EKtot = 532296.6136 EPtot = -2059363.6141 BOND = 22045.9661 ANGLE = 58444.8237 DIHED = 77458.6824 1-4 NB = 25625.9696 1-4 EEL = 341103.4998 VDWAALS = 215491.2340 EELEC = -2799533.7897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 66313.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1527074.1376 EKtot = 533785.8895 EPtot = -2060860.0271 BOND = 21931.9713 ANGLE = 58257.8189 DIHED = 77438.8921 1-4 NB = 25729.6825 1-4 EEL = 341335.9852 VDWAALS = 217664.9242 EELEC = -2803219.3013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 66314.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527073.4753 EKtot = 532459.1660 EPtot = -2059532.6414 BOND = 22064.7079 ANGLE = 58358.1638 DIHED = 77462.5897 1-4 NB = 25727.9265 1-4 EEL = 341196.6337 VDWAALS = 218111.3081 EELEC = -2802453.9712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 66315.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527069.8820 EKtot = 531828.1262 EPtot = -2058898.0082 BOND = 21974.7069 ANGLE = 58812.0638 DIHED = 77543.6696 1-4 NB = 25551.3735 1-4 EEL = 341035.7260 VDWAALS = 216319.9806 EELEC = -2800135.5287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 66316.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527072.5220 EKtot = 532233.2933 EPtot = -2059305.8153 BOND = 22039.8746 ANGLE = 58678.9021 DIHED = 77510.5672 1-4 NB = 25669.0643 1-4 EEL = 341008.2783 VDWAALS = 217115.6402 EELEC = -2801328.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 66317.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527071.9056 EKtot = 532508.7217 EPtot = -2059580.6274 BOND = 22028.9582 ANGLE = 58369.6336 DIHED = 77522.9371 1-4 NB = 25800.8498 1-4 EEL = 341314.8415 VDWAALS = 216354.1446 EELEC = -2800971.9922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 66318.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527076.6498 EKtot = 533143.9752 EPtot = -2060220.6251 BOND = 22161.4998 ANGLE = 58471.2077 DIHED = 77392.1302 1-4 NB = 25645.9701 1-4 EEL = 341201.0843 VDWAALS = 216459.9753 EELEC = -2801552.4925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 66319.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527073.2866 EKtot = 532330.8438 EPtot = -2059404.1304 BOND = 22131.5121 ANGLE = 58882.9184 DIHED = 77527.8607 1-4 NB = 25589.5913 1-4 EEL = 340767.5387 VDWAALS = 217113.6212 EELEC = -2801417.1729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 66320.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527073.3264 EKtot = 533306.2908 EPtot = -2060379.6172 BOND = 22192.5315 ANGLE = 58511.8411 DIHED = 77409.3405 1-4 NB = 25630.5474 1-4 EEL = 340776.5185 VDWAALS = 218679.6965 EELEC = -2803580.0929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 66321.000 TEMP(K) = 349.21 PRESS = 0.0 Etot = -1527080.2148 EKtot = 534191.8210 EPtot = -2061272.0358 BOND = 22124.3193 ANGLE = 58430.4630 DIHED = 77565.6325 1-4 NB = 25540.3471 1-4 EEL = 341429.7251 VDWAALS = 218105.7003 EELEC = -2804468.2232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 66322.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527073.2365 EKtot = 532467.7154 EPtot = -2059540.9519 BOND = 22003.6519 ANGLE = 58614.0416 DIHED = 77534.4585 1-4 NB = 25603.0991 1-4 EEL = 341261.6285 VDWAALS = 216165.9600 EELEC = -2800723.7914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 66323.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527080.4549 EKtot = 533726.0512 EPtot = -2060806.5060 BOND = 22170.2046 ANGLE = 58175.8719 DIHED = 77481.1572 1-4 NB = 25645.0906 1-4 EEL = 341219.2665 VDWAALS = 216049.8185 EELEC = -2801547.9152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 66324.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527077.2243 EKtot = 533137.2017 EPtot = -2060214.4260 BOND = 22062.5018 ANGLE = 58413.4226 DIHED = 77245.0313 1-4 NB = 25606.0118 1-4 EEL = 341056.5263 VDWAALS = 217793.3022 EELEC = -2802391.2221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 66325.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527070.3699 EKtot = 533048.0297 EPtot = -2060118.3997 BOND = 22000.5522 ANGLE = 58647.8107 DIHED = 77365.4093 1-4 NB = 25680.9709 1-4 EEL = 340924.8507 VDWAALS = 217016.1565 EELEC = -2801754.1500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 66326.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527070.6985 EKtot = 531981.0872 EPtot = -2059051.7857 BOND = 22277.5762 ANGLE = 58446.5624 DIHED = 77301.6569 1-4 NB = 25795.0682 1-4 EEL = 341070.1386 VDWAALS = 217171.4809 EELEC = -2801114.2690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 66327.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527080.2048 EKtot = 533062.4725 EPtot = -2060142.6773 BOND = 22035.7875 ANGLE = 58313.7867 DIHED = 77418.1367 1-4 NB = 25584.7120 1-4 EEL = 341322.0181 VDWAALS = 217052.5946 EELEC = -2801869.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 66328.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527076.0799 EKtot = 532828.7821 EPtot = -2059904.8620 BOND = 22058.1915 ANGLE = 58428.1911 DIHED = 77550.5022 1-4 NB = 25584.7099 1-4 EEL = 341494.0550 VDWAALS = 218059.3610 EELEC = -2803079.8727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 66329.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527071.2102 EKtot = 532592.6771 EPtot = -2059663.8873 BOND = 22352.5088 ANGLE = 58119.3959 DIHED = 77378.4471 1-4 NB = 25723.9057 1-4 EEL = 341182.0144 VDWAALS = 215989.5283 EELEC = -2800409.6875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 66330.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1527077.9050 EKtot = 533894.3294 EPtot = -2060972.2344 BOND = 21911.2437 ANGLE = 58703.8146 DIHED = 77490.7601 1-4 NB = 25679.9340 1-4 EEL = 341214.0353 VDWAALS = 218431.9360 EELEC = -2804403.9581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 66331.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527069.2763 EKtot = 533143.8966 EPtot = -2060213.1730 BOND = 21924.8478 ANGLE = 59151.9884 DIHED = 77518.0095 1-4 NB = 25597.8062 1-4 EEL = 340825.0030 VDWAALS = 217402.5639 EELEC = -2802633.3918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 66332.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527077.7248 EKtot = 533187.3366 EPtot = -2060265.0614 BOND = 22080.5585 ANGLE = 58639.7740 DIHED = 77442.6323 1-4 NB = 25744.4161 1-4 EEL = 341315.8806 VDWAALS = 217760.8708 EELEC = -2803249.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5156E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 66333.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527079.7092 EKtot = 533683.0502 EPtot = -2060762.7594 BOND = 21916.6235 ANGLE = 58708.3631 DIHED = 77431.6636 1-4 NB = 25810.3545 1-4 EEL = 341116.3633 VDWAALS = 217849.8905 EELEC = -2803596.0178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 66334.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527077.5917 EKtot = 532637.8905 EPtot = -2059715.4822 BOND = 22159.9881 ANGLE = 58430.7347 DIHED = 77454.4611 1-4 NB = 25672.0056 1-4 EEL = 341104.7313 VDWAALS = 216962.3350 EELEC = -2801499.7381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 66335.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527070.3374 EKtot = 532661.1357 EPtot = -2059731.4731 BOND = 22197.0633 ANGLE = 58391.7906 DIHED = 77559.4680 1-4 NB = 25721.9655 1-4 EEL = 341251.3671 VDWAALS = 216003.7559 EELEC = -2800856.8836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 66336.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527068.1864 EKtot = 532528.8993 EPtot = -2059597.0858 BOND = 22079.8857 ANGLE = 58347.9477 DIHED = 77575.4721 1-4 NB = 25690.4786 1-4 EEL = 341061.4493 VDWAALS = 217222.0143 EELEC = -2801574.3336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 66337.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527071.9042 EKtot = 533451.5723 EPtot = -2060523.4765 BOND = 21954.9861 ANGLE = 58356.9045 DIHED = 77308.2927 1-4 NB = 25674.7149 1-4 EEL = 341032.1266 VDWAALS = 218042.6410 EELEC = -2802893.1422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 66338.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527071.1285 EKtot = 533264.9709 EPtot = -2060336.0994 BOND = 21864.4897 ANGLE = 58255.9213 DIHED = 77496.9249 1-4 NB = 25696.1888 1-4 EEL = 341296.7675 VDWAALS = 216484.1306 EELEC = -2801430.5223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 66339.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527067.8767 EKtot = 532796.4309 EPtot = -2059864.3076 BOND = 22077.2862 ANGLE = 58301.7037 DIHED = 76950.7831 1-4 NB = 25695.9431 1-4 EEL = 341330.9187 VDWAALS = 216505.8818 EELEC = -2800726.8242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 66340.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527070.2247 EKtot = 532953.8318 EPtot = -2060024.0565 BOND = 22110.0580 ANGLE = 58292.2616 DIHED = 77468.8084 1-4 NB = 25466.4055 1-4 EEL = 340914.2308 VDWAALS = 216412.0101 EELEC = -2800687.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 66341.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527075.1961 EKtot = 532535.4513 EPtot = -2059610.6474 BOND = 21804.0692 ANGLE = 58290.3100 DIHED = 77377.9059 1-4 NB = 25747.8378 1-4 EEL = 341052.6920 VDWAALS = 218102.5486 EELEC = -2801986.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 66342.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527076.9058 EKtot = 532734.7552 EPtot = -2059811.6610 BOND = 21936.6097 ANGLE = 58501.1076 DIHED = 77446.6342 1-4 NB = 25615.7970 1-4 EEL = 341157.6434 VDWAALS = 217019.1934 EELEC = -2801488.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4175E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 66343.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527077.1178 EKtot = 532332.7546 EPtot = -2059409.8723 BOND = 22048.6091 ANGLE = 58508.7568 DIHED = 77626.6671 1-4 NB = 25602.4636 1-4 EEL = 340725.0365 VDWAALS = 216959.6542 EELEC = -2800881.0596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 66344.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527075.2770 EKtot = 532189.6389 EPtot = -2059264.9159 BOND = 22102.1421 ANGLE = 58296.8020 DIHED = 77507.4126 1-4 NB = 25591.2452 1-4 EEL = 341256.6831 VDWAALS = 217798.2776 EELEC = -2801817.4785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 66345.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1527071.6065 EKtot = 533814.6030 EPtot = -2060886.2095 BOND = 21955.7335 ANGLE = 58499.4407 DIHED = 77290.3303 1-4 NB = 25535.8021 1-4 EEL = 341246.2589 VDWAALS = 217282.4136 EELEC = -2802696.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 66346.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527069.3442 EKtot = 532202.1395 EPtot = -2059271.4837 BOND = 22060.7114 ANGLE = 58544.7189 DIHED = 77429.2725 1-4 NB = 25652.9367 1-4 EEL = 341348.4852 VDWAALS = 217529.6910 EELEC = -2801837.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 66347.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527072.9648 EKtot = 532642.3573 EPtot = -2059715.3221 BOND = 22057.2982 ANGLE = 58240.0960 DIHED = 77618.9063 1-4 NB = 25611.2135 1-4 EEL = 341195.8306 VDWAALS = 217043.0219 EELEC = -2801481.6886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5270E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 66348.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527066.7550 EKtot = 532703.4201 EPtot = -2059770.1751 BOND = 21951.0395 ANGLE = 58431.7413 DIHED = 77178.0132 1-4 NB = 25673.2066 1-4 EEL = 341240.5671 VDWAALS = 217426.3041 EELEC = -2801671.0469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 66349.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527069.4281 EKtot = 533491.3202 EPtot = -2060560.7483 BOND = 22058.8933 ANGLE = 58420.2398 DIHED = 77461.9833 1-4 NB = 25454.7578 1-4 EEL = 341020.4269 VDWAALS = 216521.1440 EELEC = -2801498.1933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 66350.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527077.0945 EKtot = 533496.4573 EPtot = -2060573.5519 BOND = 21763.9805 ANGLE = 58218.4624 DIHED = 77554.0896 1-4 NB = 25669.2231 1-4 EEL = 341122.4586 VDWAALS = 217670.3327 EELEC = -2802572.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 66351.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527075.9787 EKtot = 532748.9902 EPtot = -2059824.9688 BOND = 22140.3825 ANGLE = 58088.9114 DIHED = 77280.0890 1-4 NB = 25592.6572 1-4 EEL = 340947.4782 VDWAALS = 217384.7915 EELEC = -2801259.2787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 66352.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527072.7964 EKtot = 533243.0074 EPtot = -2060315.8038 BOND = 22184.8281 ANGLE = 58405.4030 DIHED = 77375.5510 1-4 NB = 25585.3901 1-4 EEL = 341147.5229 VDWAALS = 217011.8663 EELEC = -2802026.3654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 66353.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527071.5903 EKtot = 532749.5893 EPtot = -2059821.1796 BOND = 21754.6602 ANGLE = 58496.6318 DIHED = 77417.6387 1-4 NB = 25695.1398 1-4 EEL = 341011.4612 VDWAALS = 218128.9312 EELEC = -2802325.6425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 66354.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527063.9618 EKtot = 532055.9602 EPtot = -2059119.9219 BOND = 22026.6364 ANGLE = 58726.9430 DIHED = 77531.0271 1-4 NB = 25697.6178 1-4 EEL = 341102.1592 VDWAALS = 217169.7257 EELEC = -2801374.0311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 66355.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527072.0467 EKtot = 532498.2525 EPtot = -2059570.2993 BOND = 21931.8600 ANGLE = 58468.8656 DIHED = 77372.7926 1-4 NB = 25688.3893 1-4 EEL = 341348.4846 VDWAALS = 218590.4363 EELEC = -2802971.1277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5114E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 66356.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527074.5700 EKtot = 533019.3043 EPtot = -2060093.8743 BOND = 22010.1875 ANGLE = 58447.7321 DIHED = 77513.4045 1-4 NB = 25822.5244 1-4 EEL = 341234.3065 VDWAALS = 216808.1545 EELEC = -2801930.1837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 66357.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527071.1235 EKtot = 533100.1071 EPtot = -2060171.2307 BOND = 22088.8695 ANGLE = 58290.1093 DIHED = 77387.6912 1-4 NB = 25526.3665 1-4 EEL = 341206.7776 VDWAALS = 215147.4369 EELEC = -2799818.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 66358.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527067.8275 EKtot = 532198.1639 EPtot = -2059265.9913 BOND = 22229.9280 ANGLE = 58564.4644 DIHED = 77313.5497 1-4 NB = 25600.7442 1-4 EEL = 341025.5302 VDWAALS = 217386.1963 EELEC = -2801386.4040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 66359.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527072.9131 EKtot = 532429.2055 EPtot = -2059502.1186 BOND = 22026.4414 ANGLE = 58364.2417 DIHED = 77535.1839 1-4 NB = 25680.9979 1-4 EEL = 341071.8811 VDWAALS = 217247.0297 EELEC = -2801427.8943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 66360.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527070.7752 EKtot = 532932.7495 EPtot = -2060003.5248 BOND = 22019.9184 ANGLE = 58403.6970 DIHED = 77499.0762 1-4 NB = 25579.0781 1-4 EEL = 341291.5199 VDWAALS = 216918.2095 EELEC = -2801715.0238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 66361.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527074.2976 EKtot = 532415.1194 EPtot = -2059489.4170 BOND = 21969.5859 ANGLE = 58475.2458 DIHED = 77506.8691 1-4 NB = 25601.3999 1-4 EEL = 341076.1187 VDWAALS = 217573.5234 EELEC = -2801692.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 66362.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527072.5148 EKtot = 532686.1863 EPtot = -2059758.7011 BOND = 21937.8662 ANGLE = 58750.0736 DIHED = 77575.3978 1-4 NB = 25727.6853 1-4 EEL = 341171.5028 VDWAALS = 218203.8928 EELEC = -2803125.1197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 66363.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527071.4557 EKtot = 532146.2435 EPtot = -2059217.6992 BOND = 22101.0102 ANGLE = 58566.7850 DIHED = 77436.6579 1-4 NB = 25634.1625 1-4 EEL = 340875.6968 VDWAALS = 215837.3694 EELEC = -2799669.3811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 66364.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527073.7804 EKtot = 533222.3440 EPtot = -2060296.1244 BOND = 21962.3420 ANGLE = 58461.9164 DIHED = 77503.0995 1-4 NB = 25688.8713 1-4 EEL = 341163.2666 VDWAALS = 217815.7768 EELEC = -2802891.3969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 66365.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527070.2989 EKtot = 532357.4010 EPtot = -2059427.6999 BOND = 21998.3425 ANGLE = 58490.4350 DIHED = 77555.6817 1-4 NB = 25586.0252 1-4 EEL = 341099.5523 VDWAALS = 216074.0892 EELEC = -2800231.8259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 66366.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527070.9130 EKtot = 533236.0797 EPtot = -2060306.9927 BOND = 22116.1690 ANGLE = 58267.5457 DIHED = 77539.5107 1-4 NB = 25740.1593 1-4 EEL = 341362.0741 VDWAALS = 219200.3612 EELEC = -2804532.8127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 66367.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527066.9021 EKtot = 532715.5720 EPtot = -2059782.4741 BOND = 22030.3347 ANGLE = 58461.0877 DIHED = 77509.7142 1-4 NB = 25606.8761 1-4 EEL = 340956.2246 VDWAALS = 216889.0665 EELEC = -2801235.7780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 66368.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527067.3946 EKtot = 532642.2137 EPtot = -2059709.6082 BOND = 21985.3061 ANGLE = 58707.8457 DIHED = 77551.8139 1-4 NB = 25697.5032 1-4 EEL = 340957.5602 VDWAALS = 217576.0996 EELEC = -2802185.7369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 66369.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527071.9738 EKtot = 532809.6216 EPtot = -2059881.5955 BOND = 21972.0489 ANGLE = 58640.9344 DIHED = 77580.2638 1-4 NB = 25695.3024 1-4 EEL = 341048.9872 VDWAALS = 216444.0043 EELEC = -2801263.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 66370.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527068.5610 EKtot = 532456.2858 EPtot = -2059524.8468 BOND = 21937.1387 ANGLE = 58715.1689 DIHED = 77550.8901 1-4 NB = 25708.8376 1-4 EEL = 341206.4383 VDWAALS = 217488.3992 EELEC = -2802131.7197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 66371.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527076.3884 EKtot = 533089.5777 EPtot = -2060165.9661 BOND = 22099.8446 ANGLE = 58309.0355 DIHED = 77475.6360 1-4 NB = 25719.1914 1-4 EEL = 341090.8450 VDWAALS = 219010.3696 EELEC = -2803870.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 66372.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527072.1128 EKtot = 533160.9772 EPtot = -2060233.0901 BOND = 22030.9251 ANGLE = 58272.5754 DIHED = 77501.8720 1-4 NB = 25651.7669 1-4 EEL = 341042.7229 VDWAALS = 216490.6791 EELEC = -2801223.6315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 66373.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527075.5693 EKtot = 533154.1360 EPtot = -2060229.7053 BOND = 22192.7569 ANGLE = 58457.0677 DIHED = 77443.1562 1-4 NB = 25571.6909 1-4 EEL = 341216.6576 VDWAALS = 217459.4578 EELEC = -2802570.4923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 66374.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527076.2031 EKtot = 532971.4427 EPtot = -2060047.6457 BOND = 21852.2170 ANGLE = 58337.7710 DIHED = 77580.7550 1-4 NB = 25586.0714 1-4 EEL = 340971.6598 VDWAALS = 217737.0853 EELEC = -2802113.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 66375.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1527077.3790 EKtot = 533763.8225 EPtot = -2060841.2016 BOND = 21908.5475 ANGLE = 58094.9483 DIHED = 77381.3217 1-4 NB = 25664.8327 1-4 EEL = 341066.1603 VDWAALS = 218007.9278 EELEC = -2802964.9399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 66376.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527065.4546 EKtot = 531975.2333 EPtot = -2059040.6879 BOND = 22135.4013 ANGLE = 58527.3563 DIHED = 77365.8013 1-4 NB = 25625.4726 1-4 EEL = 341144.5718 VDWAALS = 217253.1738 EELEC = -2801092.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 66377.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527069.9915 EKtot = 533403.9389 EPtot = -2060473.9303 BOND = 21973.5842 ANGLE = 58004.6087 DIHED = 77434.4796 1-4 NB = 25666.1329 1-4 EEL = 341188.7097 VDWAALS = 216962.3496 EELEC = -2801703.7950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 66378.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527072.4347 EKtot = 532144.6625 EPtot = -2059217.0972 BOND = 21964.1448 ANGLE = 58480.6733 DIHED = 77585.8225 1-4 NB = 25675.2842 1-4 EEL = 341075.9168 VDWAALS = 216020.3486 EELEC = -2800019.2872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5000E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 66379.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527070.6433 EKtot = 532873.9092 EPtot = -2059944.5525 BOND = 22253.1337 ANGLE = 58479.5507 DIHED = 77513.3254 1-4 NB = 25518.4906 1-4 EEL = 340819.3652 VDWAALS = 218376.2544 EELEC = -2802904.6724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 66380.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1527064.3094 EKtot = 532104.5755 EPtot = -2059168.8849 BOND = 22149.8477 ANGLE = 58538.8798 DIHED = 77529.5612 1-4 NB = 25565.7997 1-4 EEL = 341010.2103 VDWAALS = 216123.1775 EELEC = -2800086.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 66381.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527063.1203 EKtot = 532996.7923 EPtot = -2060059.9126 BOND = 21902.8175 ANGLE = 58674.7634 DIHED = 77535.5990 1-4 NB = 25500.1643 1-4 EEL = 340776.9939 VDWAALS = 217572.0440 EELEC = -2802022.2947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 66382.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527070.8006 EKtot = 532433.2812 EPtot = -2059504.0819 BOND = 21896.5222 ANGLE = 58567.6330 DIHED = 77574.7515 1-4 NB = 25603.0403 1-4 EEL = 341003.6648 VDWAALS = 217141.7377 EELEC = -2801291.4314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 66383.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527072.1915 EKtot = 533081.8603 EPtot = -2060154.0518 BOND = 22069.2127 ANGLE = 58180.3497 DIHED = 77386.3276 1-4 NB = 25560.2258 1-4 EEL = 341088.2044 VDWAALS = 217880.1140 EELEC = -2802318.4860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 66384.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527070.0543 EKtot = 533077.5498 EPtot = -2060147.6041 BOND = 22077.8961 ANGLE = 58437.4284 DIHED = 77437.8009 1-4 NB = 25584.9581 1-4 EEL = 341023.5464 VDWAALS = 217334.9002 EELEC = -2802044.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 66385.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527066.0968 EKtot = 532755.4289 EPtot = -2059821.5256 BOND = 22285.1915 ANGLE = 58402.3802 DIHED = 77337.5636 1-4 NB = 25629.4881 1-4 EEL = 340811.6880 VDWAALS = 216836.0755 EELEC = -2801123.9126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 66386.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527060.8644 EKtot = 532395.7820 EPtot = -2059456.6464 BOND = 22113.4082 ANGLE = 58553.2409 DIHED = 77266.2251 1-4 NB = 25594.0560 1-4 EEL = 341010.1201 VDWAALS = 216654.1247 EELEC = -2800647.8213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 66387.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527065.0082 EKtot = 532668.6493 EPtot = -2059733.6575 BOND = 21834.5791 ANGLE = 58486.0120 DIHED = 77546.6500 1-4 NB = 25728.9847 1-4 EEL = 340800.8532 VDWAALS = 217510.3423 EELEC = -2801641.0787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 66388.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527069.5417 EKtot = 532590.3675 EPtot = -2059659.9092 BOND = 21980.4732 ANGLE = 58464.5267 DIHED = 77338.8024 1-4 NB = 25679.8118 1-4 EEL = 340980.4698 VDWAALS = 216583.7628 EELEC = -2800687.7558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4883E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 66389.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527068.5940 EKtot = 532733.9244 EPtot = -2059802.5184 BOND = 22008.0283 ANGLE = 58537.5871 DIHED = 77600.1403 1-4 NB = 25627.1734 1-4 EEL = 340956.2883 VDWAALS = 217098.0500 EELEC = -2801629.7858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 66390.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527067.6625 EKtot = 532465.6184 EPtot = -2059533.2809 BOND = 21824.5584 ANGLE = 58903.1730 DIHED = 77478.1085 1-4 NB = 25769.7202 1-4 EEL = 341122.6307 VDWAALS = 216439.8929 EELEC = -2801071.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4444E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 66391.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527070.8717 EKtot = 533146.7969 EPtot = -2060217.6686 BOND = 21976.7867 ANGLE = 58654.6189 DIHED = 77368.1793 1-4 NB = 25694.2848 1-4 EEL = 341193.2599 VDWAALS = 218893.3712 EELEC = -2803998.1694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 66392.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527067.3371 EKtot = 532373.9171 EPtot = -2059441.2542 BOND = 22127.7910 ANGLE = 58685.9167 DIHED = 77545.8810 1-4 NB = 25599.7064 1-4 EEL = 340886.2752 VDWAALS = 218750.1244 EELEC = -2803036.9490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 66393.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527070.9809 EKtot = 533202.3311 EPtot = -2060273.3121 BOND = 21719.4944 ANGLE = 58709.6085 DIHED = 77396.9538 1-4 NB = 25722.3143 1-4 EEL = 340902.6302 VDWAALS = 217642.6744 EELEC = -2802366.9877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 66394.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527066.7585 EKtot = 532697.4313 EPtot = -2059764.1898 BOND = 22057.8410 ANGLE = 58280.0938 DIHED = 77415.1424 1-4 NB = 25692.6116 1-4 EEL = 341393.6752 VDWAALS = 218027.1820 EELEC = -2802630.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 66395.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527063.6883 EKtot = 533046.9187 EPtot = -2060110.6070 BOND = 22255.4400 ANGLE = 58338.2126 DIHED = 77456.3390 1-4 NB = 25767.0986 1-4 EEL = 341257.8940 VDWAALS = 217252.0312 EELEC = -2802437.6225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 66396.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527064.1156 EKtot = 533000.1911 EPtot = -2060064.3067 BOND = 22150.9212 ANGLE = 58212.2443 DIHED = 77574.0137 1-4 NB = 25618.3084 1-4 EEL = 340940.8850 VDWAALS = 217100.9256 EELEC = -2801661.6050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 66397.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527072.7338 EKtot = 532517.7906 EPtot = -2059590.5244 BOND = 22208.1477 ANGLE = 58260.8968 DIHED = 77387.7573 1-4 NB = 25693.8596 1-4 EEL = 341072.5351 VDWAALS = 216851.1479 EELEC = -2801064.8689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 66398.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527068.2145 EKtot = 532597.7104 EPtot = -2059665.9248 BOND = 22257.8413 ANGLE = 58461.5547 DIHED = 77293.2669 1-4 NB = 25787.1908 1-4 EEL = 340918.1676 VDWAALS = 215341.1573 EELEC = -2799725.1034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 66399.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527069.1863 EKtot = 532796.5121 EPtot = -2059865.6984 BOND = 22209.8259 ANGLE = 58803.3636 DIHED = 77444.9489 1-4 NB = 25651.8383 1-4 EEL = 341030.7832 VDWAALS = 217017.4167 EELEC = -2802023.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 66400.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527071.6228 EKtot = 532301.3924 EPtot = -2059373.0152 BOND = 22179.6910 ANGLE = 58331.7230 DIHED = 77368.1808 1-4 NB = 25680.7708 1-4 EEL = 341073.6656 VDWAALS = 218176.6130 EELEC = -2802183.6594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 66400.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527078.0219 EKtot = 532840.6241 EPtot = -2059918.6460 BOND = 22053.3515 ANGLE = 58486.4362 DIHED = 77447.3435 1-4 NB = 25668.8219 1-4 EEL = 341115.7105 VDWAALS = 217178.7978 EELEC = -2801869.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 66400.000 TEMP(K) = 0.32 PRESS = 0.0 Etot = 5.5139 EKtot = 484.2057 EPtot = 485.6061 BOND = 131.3049 ANGLE = 190.6377 DIHED = 100.9914 1-4 NB = 77.6964 1-4 EEL = 166.5470 VDWAALS = 790.6382 EELEC = 1000.3652 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.5928 Ewald error estimate: 0.1988E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11795.91 25.66 | Nonbond 32051.62 69.72 | Bond 11.81 0.03 | Angle 95.63 0.21 | Dihedral 386.95 0.84 | Shake 840.40 1.83 | RunMD 788.00 1.71 | Other 0.61 0.00 | ------------------------------ | Total 45970.93 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4374.23 9.52 | Build List 1482.89 3.23 | --------------------------------- | Total 5857.13 12.74 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16442.66 35.77 | Exclude Masked 445.31 0.97 | Other 1478.76 3.22 | --------------------------------- | Total 18366.72 39.95 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 521.37 1.13 | Grid Charges 548.00 1.19 | Scalar Sum 1977.01 4.30 | Gradient Sum 820.22 1.78 | FFT 3722.51 8.10 | --------------------------------- | Total 7589.11 16.51 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 218.86 0.48 | Image Reassign 18.84 0.04 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 238.28 0.52 | Master Setup CPU time: 6.10 seconds | Master NonSetup CPU time: 47938.05 seconds | Master Total CPU time: 47944.14 seconds 13.32 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 48033 seconds | Master Total wall time: 48039 seconds 13.34 hours