------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/14/2009 at 13:15:13 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod53.out | INPCRD: 116_1XCK_apo_temp350_prod52.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod53.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod53.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 = 77100.000 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) = 77101.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526808.1677 EKtot = 532304.6455 EPtot = -2059112.8132 BOND = 21917.5142 ANGLE = 58717.2068 DIHED = 77499.9464 1-4 NB = 25617.1162 1-4 EEL = 340852.0493 VDWAALS = 217951.8175 EELEC = -2801668.4635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 77102.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526818.0120 EKtot = 533375.5091 EPtot = -2060193.5211 BOND = 21991.8407 ANGLE = 58492.3867 DIHED = 77399.9336 1-4 NB = 25689.1641 1-4 EEL = 341008.9236 VDWAALS = 217981.5811 EELEC = -2802757.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 77103.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526816.8375 EKtot = 533806.3010 EPtot = -2060623.1385 BOND = 22176.7849 ANGLE = 58265.4352 DIHED = 77352.4434 1-4 NB = 25601.0324 1-4 EEL = 341112.0466 VDWAALS = 216210.4843 EELEC = -2801341.3654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 77104.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526803.8587 EKtot = 532720.9490 EPtot = -2059524.8077 BOND = 22069.7155 ANGLE = 58581.8519 DIHED = 77459.9618 1-4 NB = 25569.9788 1-4 EEL = 340990.7870 VDWAALS = 216795.9866 EELEC = -2800993.0892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 77105.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526811.1920 EKtot = 533526.5993 EPtot = -2060337.7913 BOND = 22042.8060 ANGLE = 58162.6274 DIHED = 77370.6744 1-4 NB = 25676.9888 1-4 EEL = 341145.5413 VDWAALS = 217189.2344 EELEC = -2801925.6637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 77106.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526807.4606 EKtot = 532970.0856 EPtot = -2059777.5461 BOND = 21974.6120 ANGLE = 58270.5247 DIHED = 77422.2953 1-4 NB = 25648.9845 1-4 EEL = 341269.2156 VDWAALS = 216679.3939 EELEC = -2801042.5720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 77107.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526812.7188 EKtot = 533293.5515 EPtot = -2060106.2703 BOND = 22040.4530 ANGLE = 58192.4562 DIHED = 77488.5147 1-4 NB = 25561.5789 1-4 EEL = 340982.4398 VDWAALS = 217212.6678 EELEC = -2801584.3808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 77108.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526810.1416 EKtot = 532607.1134 EPtot = -2059417.2549 BOND = 22037.7603 ANGLE = 58676.2173 DIHED = 77176.2731 1-4 NB = 25767.3637 1-4 EEL = 341441.0555 VDWAALS = 216121.4404 EELEC = -2800637.3654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 77109.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526805.3410 EKtot = 531958.1018 EPtot = -2058763.4428 BOND = 22151.7630 ANGLE = 58850.6666 DIHED = 77377.7912 1-4 NB = 25625.6768 1-4 EEL = 341057.6545 VDWAALS = 216049.9300 EELEC = -2799876.9250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 77110.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526812.2312 EKtot = 533395.5479 EPtot = -2060207.7790 BOND = 22054.7474 ANGLE = 58672.7925 DIHED = 77356.0069 1-4 NB = 25618.8751 1-4 EEL = 341202.9193 VDWAALS = 217463.4782 EELEC = -2802576.5984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4564E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 77111.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1526804.3596 EKtot = 531769.1584 EPtot = -2058573.5180 BOND = 22066.3016 ANGLE = 58766.2309 DIHED = 77384.7799 1-4 NB = 25770.4434 1-4 EEL = 341393.0252 VDWAALS = 217052.7420 EELEC = -2801007.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 77112.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526811.3837 EKtot = 533180.8902 EPtot = -2059992.2739 BOND = 22087.4957 ANGLE = 58693.8487 DIHED = 77516.8266 1-4 NB = 25805.7700 1-4 EEL = 341342.9147 VDWAALS = 216176.3619 EELEC = -2801615.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 77113.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526812.5471 EKtot = 532771.6538 EPtot = -2059584.2009 BOND = 21826.7205 ANGLE = 58759.7758 DIHED = 77504.0148 1-4 NB = 25699.5207 1-4 EEL = 341184.0154 VDWAALS = 217116.5035 EELEC = -2801674.7516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 77114.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526814.1389 EKtot = 533007.2657 EPtot = -2059821.4046 BOND = 21942.3828 ANGLE = 58570.0540 DIHED = 77347.7699 1-4 NB = 25644.0764 1-4 EEL = 341317.6201 VDWAALS = 216957.7104 EELEC = -2801601.0181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 77115.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526813.2212 EKtot = 533591.7185 EPtot = -2060404.9398 BOND = 21897.4897 ANGLE = 58421.2523 DIHED = 77348.3492 1-4 NB = 25810.0490 1-4 EEL = 341249.2552 VDWAALS = 216649.3442 EELEC = -2801780.6794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 77116.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526810.3276 EKtot = 533144.6841 EPtot = -2059955.0117 BOND = 22052.2493 ANGLE = 58617.6151 DIHED = 77248.3513 1-4 NB = 25679.4189 1-4 EEL = 340913.8543 VDWAALS = 218026.4435 EELEC = -2802492.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 77117.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526812.7424 EKtot = 533282.8053 EPtot = -2060095.5476 BOND = 22014.0450 ANGLE = 58228.7311 DIHED = 77296.8467 1-4 NB = 25717.3126 1-4 EEL = 341401.0713 VDWAALS = 217159.1678 EELEC = -2801912.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 77118.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526810.6431 EKtot = 533506.0822 EPtot = -2060316.7253 BOND = 21981.6898 ANGLE = 58515.3780 DIHED = 77327.6768 1-4 NB = 25736.5390 1-4 EEL = 341304.9561 VDWAALS = 217062.1069 EELEC = -2802245.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 77119.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526808.3205 EKtot = 532881.4870 EPtot = -2059689.8076 BOND = 21911.7648 ANGLE = 58550.2413 DIHED = 77292.3858 1-4 NB = 25793.2429 1-4 EEL = 341125.2376 VDWAALS = 216674.4663 EELEC = -2801037.1462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 77120.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526808.8502 EKtot = 532190.7550 EPtot = -2058999.6052 BOND = 22069.0449 ANGLE = 58742.9616 DIHED = 77551.1814 1-4 NB = 25539.9118 1-4 EEL = 341145.1646 VDWAALS = 215612.2333 EELEC = -2799660.1027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 77121.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526809.6072 EKtot = 532914.1439 EPtot = -2059723.7511 BOND = 22152.1451 ANGLE = 58185.8026 DIHED = 77302.1415 1-4 NB = 25776.1783 1-4 EEL = 341572.1459 VDWAALS = 215502.3281 EELEC = -2800214.4925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 77122.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526810.4437 EKtot = 532600.4879 EPtot = -2059410.9316 BOND = 21986.3030 ANGLE = 58272.5451 DIHED = 77423.9537 1-4 NB = 25717.2094 1-4 EEL = 341209.0322 VDWAALS = 216905.7853 EELEC = -2800925.7604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 77123.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526811.9395 EKtot = 532314.7915 EPtot = -2059126.7310 BOND = 21943.9274 ANGLE = 58243.9493 DIHED = 77428.0043 1-4 NB = 25780.7401 1-4 EEL = 341381.4552 VDWAALS = 217818.4860 EELEC = -2801723.2933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 77124.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526811.7966 EKtot = 533556.0807 EPtot = -2060367.8773 BOND = 22203.9637 ANGLE = 58162.0155 DIHED = 77372.6949 1-4 NB = 25829.0417 1-4 EEL = 341285.2500 VDWAALS = 216839.4940 EELEC = -2802060.3371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 77125.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526811.7156 EKtot = 533272.0117 EPtot = -2060083.7274 BOND = 21805.8352 ANGLE = 58603.4526 DIHED = 77262.7386 1-4 NB = 25447.5168 1-4 EEL = 340939.8919 VDWAALS = 217186.8296 EELEC = -2801329.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 77126.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526812.8169 EKtot = 533225.9870 EPtot = -2060038.8039 BOND = 21809.2347 ANGLE = 58564.4869 DIHED = 77498.5871 1-4 NB = 25748.3049 1-4 EEL = 341224.0489 VDWAALS = 217174.1215 EELEC = -2802057.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 77127.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526811.7933 EKtot = 533236.4257 EPtot = -2060048.2190 BOND = 21932.3200 ANGLE = 58793.9076 DIHED = 77364.0660 1-4 NB = 25539.8235 1-4 EEL = 341154.7385 VDWAALS = 217567.0514 EELEC = -2802400.1260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 77128.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526816.2612 EKtot = 533553.5323 EPtot = -2060369.7934 BOND = 22166.2818 ANGLE = 58418.1032 DIHED = 77447.4349 1-4 NB = 25633.4570 1-4 EEL = 341324.5174 VDWAALS = 217193.2211 EELEC = -2802552.8089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 77129.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526809.9136 EKtot = 532322.8949 EPtot = -2059132.8084 BOND = 22180.3744 ANGLE = 58634.6838 DIHED = 77382.0802 1-4 NB = 25628.8136 1-4 EEL = 341324.1148 VDWAALS = 216523.0109 EELEC = -2800805.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 77130.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526811.7858 EKtot = 532979.9698 EPtot = -2059791.7556 BOND = 22260.7333 ANGLE = 58407.1229 DIHED = 77363.0487 1-4 NB = 25627.4984 1-4 EEL = 341152.4993 VDWAALS = 216832.4414 EELEC = -2801435.0996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 77131.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526809.6526 EKtot = 532713.7401 EPtot = -2059523.3927 BOND = 22042.3313 ANGLE = 58666.5935 DIHED = 77224.1677 1-4 NB = 25736.8291 1-4 EEL = 341173.0958 VDWAALS = 218434.9140 EELEC = -2802801.3241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 77132.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526809.0212 EKtot = 532068.7505 EPtot = -2058877.7717 BOND = 22170.1160 ANGLE = 58477.8302 DIHED = 77453.0287 1-4 NB = 25611.2987 1-4 EEL = 341365.3664 VDWAALS = 218329.6975 EELEC = -2802285.1093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 77133.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526813.2575 EKtot = 533005.5742 EPtot = -2059818.8318 BOND = 21938.5657 ANGLE = 58372.8067 DIHED = 77337.7971 1-4 NB = 25803.6556 1-4 EEL = 341280.2821 VDWAALS = 216556.2468 EELEC = -2801108.1857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 77134.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526809.9605 EKtot = 532617.0927 EPtot = -2059427.0532 BOND = 22036.3211 ANGLE = 58704.1050 DIHED = 77339.5774 1-4 NB = 25695.9974 1-4 EEL = 341149.0939 VDWAALS = 217219.9874 EELEC = -2801572.1354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 77135.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526805.4987 EKtot = 532729.0732 EPtot = -2059534.5720 BOND = 22230.4347 ANGLE = 58554.7859 DIHED = 77497.4553 1-4 NB = 25713.7890 1-4 EEL = 341304.6111 VDWAALS = 216942.4903 EELEC = -2801778.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 77136.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526810.3161 EKtot = 533617.0848 EPtot = -2060427.4009 BOND = 22019.5452 ANGLE = 58593.4768 DIHED = 77478.4043 1-4 NB = 25612.7589 1-4 EEL = 341281.8517 VDWAALS = 216387.9527 EELEC = -2801801.3904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 77137.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526803.0784 EKtot = 532421.1587 EPtot = -2059224.2370 BOND = 22121.0872 ANGLE = 58959.1615 DIHED = 77259.1656 1-4 NB = 25572.3128 1-4 EEL = 340927.0660 VDWAALS = 217170.1435 EELEC = -2801233.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4414E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 77138.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526809.0561 EKtot = 532544.4439 EPtot = -2059353.5000 BOND = 22190.3411 ANGLE = 58799.7896 DIHED = 77359.8917 1-4 NB = 25628.6305 1-4 EEL = 341230.6991 VDWAALS = 216944.3217 EELEC = -2801507.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 77139.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526817.9895 EKtot = 533985.9820 EPtot = -2060803.9714 BOND = 22050.2892 ANGLE = 58162.4794 DIHED = 77311.3065 1-4 NB = 25757.7405 1-4 EEL = 341276.0232 VDWAALS = 217223.0880 EELEC = -2802584.8981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 77140.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526814.6600 EKtot = 533901.1101 EPtot = -2060715.7701 BOND = 21950.0172 ANGLE = 58757.9807 DIHED = 77239.5189 1-4 NB = 25755.4136 1-4 EEL = 341465.5832 VDWAALS = 217649.8249 EELEC = -2803534.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 77141.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526805.5631 EKtot = 532929.1351 EPtot = -2059734.6982 BOND = 21953.9912 ANGLE = 58738.2028 DIHED = 77352.0535 1-4 NB = 25613.9420 1-4 EEL = 341242.4405 VDWAALS = 217378.2142 EELEC = -2802013.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 77142.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526816.2801 EKtot = 534002.3284 EPtot = -2060818.6085 BOND = 21920.7338 ANGLE = 58737.6786 DIHED = 77448.7673 1-4 NB = 25710.7375 1-4 EEL = 340979.3219 VDWAALS = 216323.4004 EELEC = -2801939.2480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 77143.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526807.2875 EKtot = 533816.6188 EPtot = -2060623.9063 BOND = 22071.8930 ANGLE = 58428.9441 DIHED = 77392.4300 1-4 NB = 25872.3706 1-4 EEL = 341654.4498 VDWAALS = 216639.6144 EELEC = -2802683.6081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 77144.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526806.7243 EKtot = 533798.1815 EPtot = -2060604.9057 BOND = 22155.8852 ANGLE = 58449.5629 DIHED = 77340.9909 1-4 NB = 25600.7136 1-4 EEL = 341274.7678 VDWAALS = 219578.0731 EELEC = -2805004.8992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 77145.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526808.1394 EKtot = 532639.0829 EPtot = -2059447.2222 BOND = 22023.6080 ANGLE = 58862.9064 DIHED = 77292.5775 1-4 NB = 25681.4211 1-4 EEL = 340853.8381 VDWAALS = 217520.0730 EELEC = -2801681.6463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 77146.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526811.0018 EKtot = 533171.6084 EPtot = -2059982.6102 BOND = 22165.8732 ANGLE = 58428.9376 DIHED = 77419.9311 1-4 NB = 25589.9006 1-4 EEL = 341137.0408 VDWAALS = 217580.1237 EELEC = -2802304.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 77147.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526810.8240 EKtot = 533687.1168 EPtot = -2060497.9408 BOND = 21779.6879 ANGLE = 58438.7541 DIHED = 77251.2728 1-4 NB = 25724.1365 1-4 EEL = 341176.3121 VDWAALS = 216473.0717 EELEC = -2801341.1760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 77148.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526803.5372 EKtot = 533630.2716 EPtot = -2060433.8089 BOND = 21943.3477 ANGLE = 58764.5300 DIHED = 77417.6785 1-4 NB = 25631.2038 1-4 EEL = 340929.7357 VDWAALS = 217358.5771 EELEC = -2802478.8816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 77149.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526808.6856 EKtot = 532830.1009 EPtot = -2059638.7865 BOND = 21928.2643 ANGLE = 58736.9131 DIHED = 77216.5265 1-4 NB = 25865.4478 1-4 EEL = 341401.8169 VDWAALS = 216815.6908 EELEC = -2801603.4458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 77150.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526811.2478 EKtot = 532957.6401 EPtot = -2059768.8878 BOND = 22162.8440 ANGLE = 58808.5047 DIHED = 77300.3917 1-4 NB = 25626.5611 1-4 EEL = 341112.4539 VDWAALS = 217587.5568 EELEC = -2802367.2001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 77151.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526815.4656 EKtot = 532912.3207 EPtot = -2059727.7863 BOND = 22063.0420 ANGLE = 58386.1159 DIHED = 77377.9643 1-4 NB = 25688.2676 1-4 EEL = 341108.1549 VDWAALS = 216262.7875 EELEC = -2800614.1185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 77152.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526811.1031 EKtot = 532963.0349 EPtot = -2059774.1381 BOND = 22066.4532 ANGLE = 58653.2705 DIHED = 77295.3603 1-4 NB = 25613.7131 1-4 EEL = 341050.0975 VDWAALS = 217592.4811 EELEC = -2802045.5138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 77153.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526801.3763 EKtot = 532769.3473 EPtot = -2059570.7235 BOND = 21995.2183 ANGLE = 58781.7180 DIHED = 77372.8520 1-4 NB = 25738.0018 1-4 EEL = 341289.1266 VDWAALS = 217664.2321 EELEC = -2802411.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 77154.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526807.7439 EKtot = 532640.0632 EPtot = -2059447.8071 BOND = 22060.3570 ANGLE = 58321.8210 DIHED = 77315.7507 1-4 NB = 25625.8395 1-4 EEL = 341085.4442 VDWAALS = 217149.9641 EELEC = -2801006.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 77155.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526809.5025 EKtot = 533106.3586 EPtot = -2059915.8611 BOND = 21918.8715 ANGLE = 58843.5785 DIHED = 77298.1076 1-4 NB = 25656.4196 1-4 EEL = 340862.6512 VDWAALS = 218707.9863 EELEC = -2803203.4760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 77156.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526808.0441 EKtot = 532027.7162 EPtot = -2058835.7604 BOND = 21977.0918 ANGLE = 58645.1855 DIHED = 77368.1975 1-4 NB = 25696.9332 1-4 EEL = 341090.2008 VDWAALS = 216552.5205 EELEC = -2800165.8897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5067E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 77157.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526804.9387 EKtot = 532835.6474 EPtot = -2059640.5861 BOND = 22348.8347 ANGLE = 58359.4079 DIHED = 77317.6082 1-4 NB = 25609.7887 1-4 EEL = 340917.8336 VDWAALS = 218077.0208 EELEC = -2802271.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 77158.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526811.3432 EKtot = 533678.5436 EPtot = -2060489.8868 BOND = 22100.5575 ANGLE = 58738.8571 DIHED = 77256.6838 1-4 NB = 25719.9520 1-4 EEL = 340990.0818 VDWAALS = 217972.1071 EELEC = -2803268.1261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 77159.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526809.2906 EKtot = 532800.9345 EPtot = -2059610.2251 BOND = 22000.1261 ANGLE = 58487.1881 DIHED = 77408.7726 1-4 NB = 25645.9825 1-4 EEL = 341065.5152 VDWAALS = 216500.2537 EELEC = -2800718.0634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 77160.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526811.2190 EKtot = 532400.6099 EPtot = -2059211.8289 BOND = 22108.8801 ANGLE = 58348.7395 DIHED = 77310.0279 1-4 NB = 25770.9476 1-4 EEL = 341314.0808 VDWAALS = 217192.5876 EELEC = -2801257.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 77161.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526804.8128 EKtot = 533515.0593 EPtot = -2060319.8721 BOND = 21954.8237 ANGLE = 58551.2417 DIHED = 77590.7742 1-4 NB = 25847.0202 1-4 EEL = 341227.3489 VDWAALS = 218289.7850 EELEC = -2803780.8657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 77162.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526807.1438 EKtot = 532594.4206 EPtot = -2059401.5645 BOND = 21964.9719 ANGLE = 58557.9110 DIHED = 77471.1258 1-4 NB = 25700.4997 1-4 EEL = 341323.5210 VDWAALS = 217984.3672 EELEC = -2802403.9611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 77163.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526807.7174 EKtot = 532668.8867 EPtot = -2059476.6042 BOND = 21992.5728 ANGLE = 58400.7740 DIHED = 77448.4096 1-4 NB = 25696.7809 1-4 EEL = 341441.5187 VDWAALS = 218609.6376 EELEC = -2803066.2978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 77164.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526803.2566 EKtot = 533697.8576 EPtot = -2060501.1142 BOND = 22096.6463 ANGLE = 58653.5393 DIHED = 77424.8731 1-4 NB = 25729.7687 1-4 EEL = 341011.8939 VDWAALS = 217445.5746 EELEC = -2802863.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 77165.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526807.3770 EKtot = 532365.5907 EPtot = -2059172.9676 BOND = 22035.8952 ANGLE = 58068.4597 DIHED = 77415.0371 1-4 NB = 25735.8569 1-4 EEL = 341408.3010 VDWAALS = 217643.0773 EELEC = -2801479.5948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 77166.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526806.3020 EKtot = 533005.5237 EPtot = -2059811.8256 BOND = 22161.4247 ANGLE = 58214.7212 DIHED = 77357.7366 1-4 NB = 25719.3322 1-4 EEL = 341326.2611 VDWAALS = 218182.2025 EELEC = -2802773.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 77167.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526807.1152 EKtot = 532581.1487 EPtot = -2059388.2639 BOND = 22362.7327 ANGLE = 58455.4440 DIHED = 77602.9990 1-4 NB = 25617.0977 1-4 EEL = 340871.6341 VDWAALS = 216860.6396 EELEC = -2801158.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 77168.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526812.8832 EKtot = 533352.8075 EPtot = -2060165.6907 BOND = 22381.0862 ANGLE = 58092.6074 DIHED = 77398.7332 1-4 NB = 25604.5435 1-4 EEL = 341042.5342 VDWAALS = 215878.7257 EELEC = -2800563.9209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 77169.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526811.4521 EKtot = 532839.5532 EPtot = -2059651.0053 BOND = 22175.8154 ANGLE = 58091.8979 DIHED = 77311.0336 1-4 NB = 25747.7795 1-4 EEL = 341375.1495 VDWAALS = 217729.1585 EELEC = -2802081.8397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 77170.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526810.6108 EKtot = 533200.8487 EPtot = -2060011.4595 BOND = 22081.5386 ANGLE = 58462.1696 DIHED = 77433.9694 1-4 NB = 25544.4154 1-4 EEL = 341101.3479 VDWAALS = 218021.3129 EELEC = -2802656.2132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 77171.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526809.6115 EKtot = 532420.5041 EPtot = -2059230.1155 BOND = 21875.5653 ANGLE = 58614.4608 DIHED = 77266.4905 1-4 NB = 25655.7028 1-4 EEL = 341349.5384 VDWAALS = 218094.4681 EELEC = -2802086.3415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 77172.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526800.2939 EKtot = 532870.5137 EPtot = -2059670.8076 BOND = 22132.2219 ANGLE = 58689.6926 DIHED = 77380.4746 1-4 NB = 25626.5767 1-4 EEL = 341192.8453 VDWAALS = 216964.5798 EELEC = -2801657.1986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 77173.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526807.5808 EKtot = 533734.8085 EPtot = -2060542.3893 BOND = 22118.5592 ANGLE = 58441.4886 DIHED = 77322.0698 1-4 NB = 25637.1237 1-4 EEL = 341047.9509 VDWAALS = 217448.8414 EELEC = -2802558.4229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 77174.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526807.9864 EKtot = 532786.0769 EPtot = -2059594.0633 BOND = 21979.4592 ANGLE = 58671.2286 DIHED = 77404.0051 1-4 NB = 25633.2084 1-4 EEL = 341017.4624 VDWAALS = 218201.9138 EELEC = -2802501.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 77175.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526806.7519 EKtot = 533291.1044 EPtot = -2060097.8563 BOND = 21996.5720 ANGLE = 58205.4242 DIHED = 77339.6891 1-4 NB = 25641.7596 1-4 EEL = 341338.8322 VDWAALS = 216671.4416 EELEC = -2801291.5750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 77176.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526804.0819 EKtot = 532233.0492 EPtot = -2059037.1311 BOND = 22137.5883 ANGLE = 58475.0616 DIHED = 77420.9416 1-4 NB = 25586.5772 1-4 EEL = 341274.9986 VDWAALS = 216221.2933 EELEC = -2800153.5917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 77177.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526809.2899 EKtot = 533621.6481 EPtot = -2060430.9379 BOND = 22103.5368 ANGLE = 58092.6830 DIHED = 77434.8868 1-4 NB = 25683.9391 1-4 EEL = 341160.1624 VDWAALS = 217738.8239 EELEC = -2802644.9699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 77178.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526811.0706 EKtot = 532531.8329 EPtot = -2059342.9035 BOND = 22218.3137 ANGLE = 58508.5659 DIHED = 77378.0783 1-4 NB = 25675.8335 1-4 EEL = 341297.5196 VDWAALS = 216910.5763 EELEC = -2801331.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 77179.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526810.7008 EKtot = 532852.3553 EPtot = -2059663.0561 BOND = 22281.0194 ANGLE = 58463.6276 DIHED = 77598.2247 1-4 NB = 25690.7327 1-4 EEL = 341223.9544 VDWAALS = 217425.7152 EELEC = -2802346.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 77180.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526810.1051 EKtot = 533466.2687 EPtot = -2060276.3738 BOND = 22089.1374 ANGLE = 58457.1916 DIHED = 77578.4156 1-4 NB = 25480.6282 1-4 EEL = 340885.5671 VDWAALS = 215714.4629 EELEC = -2800481.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 77181.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526812.5266 EKtot = 533156.3621 EPtot = -2059968.8887 BOND = 22053.7677 ANGLE = 58664.5324 DIHED = 77348.5491 1-4 NB = 25666.9502 1-4 EEL = 341172.0366 VDWAALS = 216971.7629 EELEC = -2801846.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 77182.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526811.2224 EKtot = 532756.9488 EPtot = -2059568.1712 BOND = 21990.3538 ANGLE = 58366.8400 DIHED = 77554.7770 1-4 NB = 25718.8113 1-4 EEL = 341484.1621 VDWAALS = 216372.5671 EELEC = -2801055.6826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 77183.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526809.5757 EKtot = 533445.7098 EPtot = -2060255.2855 BOND = 21877.1095 ANGLE = 58504.7082 DIHED = 77594.3555 1-4 NB = 25878.5086 1-4 EEL = 341524.6797 VDWAALS = 217010.3520 EELEC = -2802644.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 77184.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526809.3327 EKtot = 533083.9987 EPtot = -2059893.3314 BOND = 22164.0856 ANGLE = 58575.1189 DIHED = 77397.4156 1-4 NB = 25581.3340 1-4 EEL = 341039.7199 VDWAALS = 217674.5041 EELEC = -2802325.5095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 77185.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526808.3979 EKtot = 532755.5569 EPtot = -2059563.9548 BOND = 21955.3650 ANGLE = 58273.8905 DIHED = 77424.6233 1-4 NB = 25753.2867 1-4 EEL = 341286.0037 VDWAALS = 218451.4489 EELEC = -2802708.5729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 77186.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526806.6836 EKtot = 533619.1669 EPtot = -2060425.8505 BOND = 22236.7047 ANGLE = 58418.4204 DIHED = 77349.8432 1-4 NB = 25575.9567 1-4 EEL = 341331.5240 VDWAALS = 217465.7262 EELEC = -2802804.0257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4947E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 77187.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526810.6321 EKtot = 532746.1549 EPtot = -2059556.7870 BOND = 22147.2840 ANGLE = 58025.5329 DIHED = 77475.1965 1-4 NB = 25775.0654 1-4 EEL = 341350.3305 VDWAALS = 216378.1073 EELEC = -2800708.3035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 77188.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526806.1953 EKtot = 532458.2165 EPtot = -2059264.4118 BOND = 22047.7093 ANGLE = 58375.2515 DIHED = 77542.8809 1-4 NB = 25651.0214 1-4 EEL = 341383.7686 VDWAALS = 217398.3937 EELEC = -2801663.4373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 77189.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526810.2503 EKtot = 533669.9954 EPtot = -2060480.2457 BOND = 22001.4596 ANGLE = 58491.2070 DIHED = 77439.5574 1-4 NB = 25724.4981 1-4 EEL = 341215.1333 VDWAALS = 217710.9824 EELEC = -2803063.0835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 77190.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526809.1311 EKtot = 532783.6927 EPtot = -2059592.8238 BOND = 22317.6590 ANGLE = 58511.4282 DIHED = 77474.5934 1-4 NB = 25788.9175 1-4 EEL = 341435.5799 VDWAALS = 215854.4006 EELEC = -2800975.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 77191.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526810.3972 EKtot = 532305.7223 EPtot = -2059116.1195 BOND = 22066.9332 ANGLE = 58593.8174 DIHED = 77357.1571 1-4 NB = 25784.3104 1-4 EEL = 341086.2823 VDWAALS = 216486.5697 EELEC = -2800491.1897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5127E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 77192.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526809.9923 EKtot = 532721.1693 EPtot = -2059531.1616 BOND = 22110.7234 ANGLE = 58537.8549 DIHED = 77450.0901 1-4 NB = 25655.6254 1-4 EEL = 341105.5114 VDWAALS = 216728.7764 EELEC = -2801119.7432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 77193.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526803.8482 EKtot = 532949.4706 EPtot = -2059753.3187 BOND = 22245.2546 ANGLE = 58464.7334 DIHED = 77347.8364 1-4 NB = 25636.8445 1-4 EEL = 341331.2176 VDWAALS = 216807.1816 EELEC = -2801586.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 77194.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526810.4174 EKtot = 532665.6528 EPtot = -2059476.0703 BOND = 21909.3618 ANGLE = 58671.5332 DIHED = 77288.2641 1-4 NB = 25617.4451 1-4 EEL = 341070.0919 VDWAALS = 216804.6381 EELEC = -2800837.4046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 77195.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1526802.9132 EKtot = 531867.2254 EPtot = -2058670.1386 BOND = 22030.5651 ANGLE = 58301.4701 DIHED = 77433.1443 1-4 NB = 25722.9012 1-4 EEL = 341193.2944 VDWAALS = 217750.5549 EELEC = -2801102.0685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 77196.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526802.5121 EKtot = 533416.9314 EPtot = -2060219.4435 BOND = 21842.1640 ANGLE = 58760.5120 DIHED = 77306.8435 1-4 NB = 25659.2645 1-4 EEL = 341328.7224 VDWAALS = 216675.7285 EELEC = -2801792.6783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 77197.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526799.9096 EKtot = 533269.8805 EPtot = -2060069.7901 BOND = 22185.1794 ANGLE = 58246.0307 DIHED = 77579.1670 1-4 NB = 25583.2274 1-4 EEL = 340989.8982 VDWAALS = 217924.6391 EELEC = -2802577.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 77198.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526809.4274 EKtot = 532741.7874 EPtot = -2059551.2148 BOND = 22071.0065 ANGLE = 58222.0419 DIHED = 77341.7480 1-4 NB = 25772.7502 1-4 EEL = 341335.3864 VDWAALS = 216519.1708 EELEC = -2800813.3185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 77199.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526807.0520 EKtot = 532299.1282 EPtot = -2059106.1802 BOND = 22127.8036 ANGLE = 58319.1140 DIHED = 77394.8354 1-4 NB = 25727.8569 1-4 EEL = 341374.2528 VDWAALS = 216706.6789 EELEC = -2800756.7219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 77200.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526802.2198 EKtot = 532942.2509 EPtot = -2059744.4707 BOND = 22163.3886 ANGLE = 58692.6551 DIHED = 77280.9988 1-4 NB = 25580.5598 1-4 EEL = 341339.6036 VDWAALS = 218154.1366 EELEC = -2802955.8131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 77201.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526806.6632 EKtot = 532573.0964 EPtot = -2059379.7596 BOND = 21942.9598 ANGLE = 58911.3230 DIHED = 77369.3049 1-4 NB = 25769.2403 1-4 EEL = 341425.7650 VDWAALS = 217859.9027 EELEC = -2802658.2553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 77202.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526810.5909 EKtot = 532686.0011 EPtot = -2059496.5919 BOND = 22074.4385 ANGLE = 58478.9830 DIHED = 77550.0290 1-4 NB = 25654.3850 1-4 EEL = 340942.3575 VDWAALS = 216829.0812 EELEC = -2801025.8662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 77203.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526811.2350 EKtot = 533597.9237 EPtot = -2060409.1587 BOND = 22059.5572 ANGLE = 58590.2055 DIHED = 77390.6040 1-4 NB = 25758.5144 1-4 EEL = 341280.6520 VDWAALS = 216263.9707 EELEC = -2801752.6624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 77204.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526807.9940 EKtot = 533155.5867 EPtot = -2059963.5807 BOND = 21985.3318 ANGLE = 58430.7793 DIHED = 77451.4463 1-4 NB = 25660.9790 1-4 EEL = 341282.7966 VDWAALS = 217970.4386 EELEC = -2802745.3522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 77205.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526811.1775 EKtot = 533373.3558 EPtot = -2060184.5332 BOND = 22107.4646 ANGLE = 58608.3054 DIHED = 77441.2633 1-4 NB = 25681.7829 1-4 EEL = 341302.6833 VDWAALS = 216503.9838 EELEC = -2801830.0165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 77206.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526803.7367 EKtot = 532971.1127 EPtot = -2059774.8494 BOND = 22235.5120 ANGLE = 58585.7629 DIHED = 77523.2962 1-4 NB = 25666.0464 1-4 EEL = 341501.5368 VDWAALS = 217244.7548 EELEC = -2802531.7586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 77207.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526802.7297 EKtot = 532822.9936 EPtot = -2059625.7232 BOND = 22082.3594 ANGLE = 58490.9626 DIHED = 77552.3259 1-4 NB = 25620.5296 1-4 EEL = 341374.5905 VDWAALS = 217271.2560 EELEC = -2802017.7473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 77208.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526804.7345 EKtot = 532340.2802 EPtot = -2059145.0147 BOND = 22230.3339 ANGLE = 58664.5338 DIHED = 77643.6722 1-4 NB = 25671.2120 1-4 EEL = 341195.1836 VDWAALS = 217347.1881 EELEC = -2801897.1384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 77209.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526809.9913 EKtot = 533484.9080 EPtot = -2060294.8992 BOND = 21928.5595 ANGLE = 58500.7865 DIHED = 77318.7561 1-4 NB = 25739.4659 1-4 EEL = 341345.7509 VDWAALS = 217028.0129 EELEC = -2802156.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 77210.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526806.6936 EKtot = 533517.8337 EPtot = -2060324.5273 BOND = 21954.0554 ANGLE = 58844.5769 DIHED = 77429.0782 1-4 NB = 25602.6468 1-4 EEL = 341149.0148 VDWAALS = 218004.0016 EELEC = -2803307.9010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 77211.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526810.7674 EKtot = 533062.0392 EPtot = -2059872.8066 BOND = 22047.2069 ANGLE = 58267.0619 DIHED = 77255.7010 1-4 NB = 25574.7946 1-4 EEL = 341281.5846 VDWAALS = 216231.8923 EELEC = -2800531.0479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 77212.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526811.3191 EKtot = 533390.8502 EPtot = -2060202.1692 BOND = 21894.7600 ANGLE = 58218.8669 DIHED = 77379.8030 1-4 NB = 25676.9365 1-4 EEL = 341379.9683 VDWAALS = 218018.1705 EELEC = -2802770.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 77213.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526806.4269 EKtot = 532784.1718 EPtot = -2059590.5988 BOND = 21980.0394 ANGLE = 58826.9308 DIHED = 77402.9126 1-4 NB = 25708.9981 1-4 EEL = 341274.7042 VDWAALS = 216632.3226 EELEC = -2801416.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 77214.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526806.9334 EKtot = 533796.8160 EPtot = -2060603.7494 BOND = 21909.0369 ANGLE = 58443.5036 DIHED = 77297.7653 1-4 NB = 25676.3777 1-4 EEL = 341300.6096 VDWAALS = 218041.2802 EELEC = -2803272.3226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 77215.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526810.8806 EKtot = 533119.7034 EPtot = -2059930.5840 BOND = 22121.7723 ANGLE = 58519.9213 DIHED = 77261.2395 1-4 NB = 25560.3452 1-4 EEL = 340950.0420 VDWAALS = 216804.8619 EELEC = -2801148.7662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 77216.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526808.5142 EKtot = 533027.6770 EPtot = -2059836.1912 BOND = 21893.8222 ANGLE = 58711.3116 DIHED = 77333.0561 1-4 NB = 25694.9122 1-4 EEL = 341409.9637 VDWAALS = 217524.8515 EELEC = -2802404.1086 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 77217.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526810.8248 EKtot = 533840.8974 EPtot = -2060651.7222 BOND = 22159.5312 ANGLE = 58200.8646 DIHED = 77231.4794 1-4 NB = 25629.2762 1-4 EEL = 341373.9815 VDWAALS = 217520.1843 EELEC = -2802767.0394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 77218.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526809.4611 EKtot = 532984.7280 EPtot = -2059794.1891 BOND = 22107.8266 ANGLE = 58472.9977 DIHED = 77349.1311 1-4 NB = 25692.4722 1-4 EEL = 341326.8551 VDWAALS = 217352.4361 EELEC = -2802095.9080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 77219.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526803.0076 EKtot = 532720.5364 EPtot = -2059523.5440 BOND = 22150.8988 ANGLE = 58275.3294 DIHED = 77189.4173 1-4 NB = 25611.7242 1-4 EEL = 341259.6217 VDWAALS = 216383.4733 EELEC = -2800394.0087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 77220.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526803.4220 EKtot = 533017.1230 EPtot = -2059820.5450 BOND = 22072.5996 ANGLE = 58549.5058 DIHED = 77302.2690 1-4 NB = 25556.0325 1-4 EEL = 341137.2651 VDWAALS = 216386.6900 EELEC = -2800824.9070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 77221.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526807.0132 EKtot = 532367.5314 EPtot = -2059174.5446 BOND = 22232.6556 ANGLE = 58413.5577 DIHED = 77384.8581 1-4 NB = 25587.5159 1-4 EEL = 341057.4703 VDWAALS = 216753.9858 EELEC = -2800604.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 77222.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526806.9422 EKtot = 533670.3328 EPtot = -2060477.2750 BOND = 22020.8732 ANGLE = 58276.3030 DIHED = 77523.9235 1-4 NB = 25756.3854 1-4 EEL = 341287.8411 VDWAALS = 217316.8515 EELEC = -2802659.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 77223.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526812.7399 EKtot = 533024.5134 EPtot = -2059837.2533 BOND = 21900.2769 ANGLE = 58442.4054 DIHED = 77406.4687 1-4 NB = 25819.5680 1-4 EEL = 341381.1374 VDWAALS = 217341.8999 EELEC = -2802129.0096 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 77224.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526815.4537 EKtot = 533604.2523 EPtot = -2060419.7060 BOND = 22139.9371 ANGLE = 58548.1409 DIHED = 77384.4016 1-4 NB = 25822.0875 1-4 EEL = 341163.3889 VDWAALS = 217892.9837 EELEC = -2803370.6457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 77225.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526810.0403 EKtot = 533337.1117 EPtot = -2060147.1520 BOND = 22182.5027 ANGLE = 58491.1305 DIHED = 77369.7513 1-4 NB = 25701.7568 1-4 EEL = 341332.0320 VDWAALS = 217388.3677 EELEC = -2802612.6930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 77226.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526814.9407 EKtot = 533249.6003 EPtot = -2060064.5410 BOND = 22141.6995 ANGLE = 58332.2988 DIHED = 77464.0413 1-4 NB = 25607.0423 1-4 EEL = 341315.7882 VDWAALS = 216908.7859 EELEC = -2801834.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 77227.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526812.8929 EKtot = 533314.5422 EPtot = -2060127.4351 BOND = 21978.1938 ANGLE = 58534.1320 DIHED = 77450.8253 1-4 NB = 25675.0852 1-4 EEL = 341344.5222 VDWAALS = 215131.2455 EELEC = -2800241.4391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 77228.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526812.5522 EKtot = 532746.1923 EPtot = -2059558.7446 BOND = 21900.5314 ANGLE = 58196.0476 DIHED = 77229.6507 1-4 NB = 25747.3080 1-4 EEL = 341660.4384 VDWAALS = 217746.4640 EELEC = -2802039.1847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 77229.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526803.7755 EKtot = 532723.2771 EPtot = -2059527.0526 BOND = 22041.4396 ANGLE = 58508.5244 DIHED = 77342.8267 1-4 NB = 25635.1713 1-4 EEL = 341257.7055 VDWAALS = 217679.3432 EELEC = -2801992.0630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 77230.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526804.4076 EKtot = 532824.6290 EPtot = -2059629.0366 BOND = 22130.1380 ANGLE = 58326.9064 DIHED = 77375.6154 1-4 NB = 25711.8387 1-4 EEL = 341384.9742 VDWAALS = 217410.2457 EELEC = -2801968.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 77231.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526809.7383 EKtot = 533967.1092 EPtot = -2060776.8475 BOND = 22017.7423 ANGLE = 58506.9142 DIHED = 77360.0463 1-4 NB = 25565.1109 1-4 EEL = 341179.5531 VDWAALS = 216136.2013 EELEC = -2801542.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 77232.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526810.7807 EKtot = 532972.7064 EPtot = -2059783.4870 BOND = 22275.1490 ANGLE = 58427.5641 DIHED = 77296.2492 1-4 NB = 25607.2198 1-4 EEL = 341059.5357 VDWAALS = 217078.7291 EELEC = -2801527.9340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 77233.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526808.2471 EKtot = 533864.1883 EPtot = -2060672.4354 BOND = 21891.9278 ANGLE = 58647.5204 DIHED = 77451.6749 1-4 NB = 25564.0751 1-4 EEL = 341032.4030 VDWAALS = 217291.4565 EELEC = -2802551.4930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 77234.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526813.2828 EKtot = 533188.6587 EPtot = -2060001.9415 BOND = 22052.3368 ANGLE = 58607.6647 DIHED = 77287.5691 1-4 NB = 25594.9929 1-4 EEL = 341211.0249 VDWAALS = 217500.4021 EELEC = -2802255.9320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 77235.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526814.6411 EKtot = 533694.0682 EPtot = -2060508.7093 BOND = 22120.9623 ANGLE = 58395.7798 DIHED = 77345.6046 1-4 NB = 25631.8310 1-4 EEL = 341332.9658 VDWAALS = 216133.4189 EELEC = -2801469.2716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 77236.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526811.0291 EKtot = 532809.0090 EPtot = -2059620.0381 BOND = 21837.7267 ANGLE = 58305.5507 DIHED = 77317.6726 1-4 NB = 25754.1051 1-4 EEL = 341411.9925 VDWAALS = 217430.5908 EELEC = -2801677.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 77237.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526805.5950 EKtot = 532648.5925 EPtot = -2059454.1876 BOND = 22135.1669 ANGLE = 58329.5793 DIHED = 77469.9456 1-4 NB = 25616.2239 1-4 EEL = 341471.1199 VDWAALS = 216973.4461 EELEC = -2801449.6694 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 77238.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526809.0152 EKtot = 533565.1519 EPtot = -2060374.1671 BOND = 22091.4425 ANGLE = 58539.8107 DIHED = 77374.4416 1-4 NB = 25668.0438 1-4 EEL = 341197.7983 VDWAALS = 217053.5253 EELEC = -2802299.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 77239.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526810.4901 EKtot = 533269.8301 EPtot = -2060080.3203 BOND = 22087.0829 ANGLE = 58452.0088 DIHED = 77218.1015 1-4 NB = 25664.3968 1-4 EEL = 341415.4413 VDWAALS = 216872.1702 EELEC = -2801789.5218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 77240.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526803.4538 EKtot = 532510.2929 EPtot = -2059313.7468 BOND = 21992.0396 ANGLE = 58398.8850 DIHED = 77393.5852 1-4 NB = 25622.4275 1-4 EEL = 341419.8907 VDWAALS = 217345.0302 EELEC = -2801485.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 77241.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526801.4641 EKtot = 532422.5596 EPtot = -2059224.0237 BOND = 21969.7367 ANGLE = 58431.8146 DIHED = 77342.2339 1-4 NB = 25742.9556 1-4 EEL = 341211.0272 VDWAALS = 216325.4685 EELEC = -2800247.2601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4841E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 77242.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526804.9705 EKtot = 533361.0385 EPtot = -2060166.0090 BOND = 22116.6330 ANGLE = 58362.2210 DIHED = 77415.4620 1-4 NB = 25727.9435 1-4 EEL = 341267.0700 VDWAALS = 217240.0865 EELEC = -2802295.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 77243.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526802.6050 EKtot = 532677.7325 EPtot = -2059480.3375 BOND = 22448.3327 ANGLE = 58259.6503 DIHED = 77455.6846 1-4 NB = 25620.4901 1-4 EEL = 341262.5086 VDWAALS = 217091.3209 EELEC = -2801618.3246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 77244.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526807.0291 EKtot = 533614.0278 EPtot = -2060421.0569 BOND = 22196.6702 ANGLE = 58637.3516 DIHED = 77364.5507 1-4 NB = 25617.8071 1-4 EEL = 341271.7333 VDWAALS = 217816.9125 EELEC = -2803326.0823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 77245.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526806.4832 EKtot = 533528.2792 EPtot = -2060334.7624 BOND = 22169.8820 ANGLE = 58634.4069 DIHED = 77380.9888 1-4 NB = 25608.1852 1-4 EEL = 341430.4520 VDWAALS = 217783.1941 EELEC = -2803341.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 77246.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526808.9444 EKtot = 532446.3196 EPtot = -2059255.2641 BOND = 22372.3859 ANGLE = 58606.8671 DIHED = 77252.5603 1-4 NB = 25645.9143 1-4 EEL = 341485.7924 VDWAALS = 217824.2894 EELEC = -2802443.0735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 77247.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526808.8644 EKtot = 532921.8338 EPtot = -2059730.6982 BOND = 22177.7476 ANGLE = 58792.0214 DIHED = 77511.4468 1-4 NB = 25566.2640 1-4 EEL = 341595.2338 VDWAALS = 217624.9774 EELEC = -2802998.3891 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 77248.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526803.2138 EKtot = 532578.7763 EPtot = -2059381.9901 BOND = 22229.8258 ANGLE = 58475.9440 DIHED = 77445.1935 1-4 NB = 25627.0316 1-4 EEL = 341426.3370 VDWAALS = 218358.1616 EELEC = -2802944.4836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 77249.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526805.6266 EKtot = 532954.0491 EPtot = -2059759.6758 BOND = 22066.9521 ANGLE = 58538.8135 DIHED = 77312.8194 1-4 NB = 25873.8323 1-4 EEL = 341286.8643 VDWAALS = 216706.8029 EELEC = -2801545.7603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 77250.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526806.1891 EKtot = 532935.5197 EPtot = -2059741.7087 BOND = 22205.9579 ANGLE = 58366.7401 DIHED = 77327.6281 1-4 NB = 25663.0665 1-4 EEL = 341396.4928 VDWAALS = 216688.7408 EELEC = -2801390.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 77251.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526805.5472 EKtot = 534024.7399 EPtot = -2060830.2871 BOND = 21883.8825 ANGLE = 58594.4228 DIHED = 77425.2163 1-4 NB = 25745.7915 1-4 EEL = 341558.2472 VDWAALS = 216981.6596 EELEC = -2803019.5069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 77252.000 TEMP(K) = 349.51 PRESS = 0.0 Etot = -1526807.9895 EKtot = 534655.7995 EPtot = -2061463.7890 BOND = 22293.5659 ANGLE = 58353.2563 DIHED = 77261.5596 1-4 NB = 25686.7486 1-4 EEL = 341254.0149 VDWAALS = 216902.0576 EELEC = -2803214.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 77253.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526807.7921 EKtot = 532797.4207 EPtot = -2059605.2128 BOND = 22016.7832 ANGLE = 58545.9746 DIHED = 77323.7872 1-4 NB = 25763.4494 1-4 EEL = 341380.0570 VDWAALS = 216872.0958 EELEC = -2801507.3600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 77254.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526811.2407 EKtot = 532912.7371 EPtot = -2059723.9777 BOND = 22181.7728 ANGLE = 58544.7043 DIHED = 77539.7395 1-4 NB = 25621.0440 1-4 EEL = 341365.0760 VDWAALS = 217004.7322 EELEC = -2801981.0466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 77255.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526804.8972 EKtot = 532346.0954 EPtot = -2059150.9926 BOND = 22228.6560 ANGLE = 58411.6832 DIHED = 77490.4221 1-4 NB = 25673.9872 1-4 EEL = 341420.5579 VDWAALS = 216884.2821 EELEC = -2801260.5810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 77256.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526805.5548 EKtot = 533407.4222 EPtot = -2060212.9770 BOND = 21801.3297 ANGLE = 58437.9248 DIHED = 77453.1305 1-4 NB = 25750.1672 1-4 EEL = 341304.7393 VDWAALS = 218311.2893 EELEC = -2803271.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 77257.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526810.6149 EKtot = 532945.5859 EPtot = -2059756.2007 BOND = 22117.4396 ANGLE = 58165.5530 DIHED = 77330.7124 1-4 NB = 25544.9011 1-4 EEL = 341382.2164 VDWAALS = 216936.2167 EELEC = -2801233.2400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 77258.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526809.3395 EKtot = 532945.9463 EPtot = -2059755.2858 BOND = 21850.2124 ANGLE = 58342.9553 DIHED = 77424.5622 1-4 NB = 25758.2220 1-4 EEL = 341400.5081 VDWAALS = 217547.2747 EELEC = -2802079.0205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 77259.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526810.1515 EKtot = 533024.0738 EPtot = -2059834.2253 BOND = 21984.0541 ANGLE = 58580.9521 DIHED = 77224.7335 1-4 NB = 25725.4715 1-4 EEL = 341117.1558 VDWAALS = 217317.6734 EELEC = -2801784.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 77260.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526802.2339 EKtot = 532578.3339 EPtot = -2059380.5678 BOND = 22162.7188 ANGLE = 58871.9522 DIHED = 77520.9241 1-4 NB = 25630.9648 1-4 EEL = 341153.5765 VDWAALS = 217156.2213 EELEC = -2801876.9256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 77261.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526808.4084 EKtot = 532690.7601 EPtot = -2059499.1684 BOND = 22147.4195 ANGLE = 58650.6556 DIHED = 77443.9954 1-4 NB = 25615.7891 1-4 EEL = 341225.6977 VDWAALS = 216013.0779 EELEC = -2800595.8036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 77262.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526803.9757 EKtot = 532834.4269 EPtot = -2059638.4025 BOND = 22112.9522 ANGLE = 58683.9473 DIHED = 77482.8861 1-4 NB = 25600.6293 1-4 EEL = 340945.9763 VDWAALS = 217512.1660 EELEC = -2801976.9597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 77263.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526812.4798 EKtot = 533007.3139 EPtot = -2059819.7936 BOND = 22297.7490 ANGLE = 58393.3180 DIHED = 77481.3106 1-4 NB = 25722.6137 1-4 EEL = 341150.5068 VDWAALS = 217543.1696 EELEC = -2802408.4615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 77264.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526810.2415 EKtot = 533662.8354 EPtot = -2060473.0769 BOND = 22222.1620 ANGLE = 58226.0282 DIHED = 77481.7886 1-4 NB = 25674.9211 1-4 EEL = 341695.0360 VDWAALS = 217615.0860 EELEC = -2803388.0987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 77265.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526809.3447 EKtot = 533437.5755 EPtot = -2060246.9202 BOND = 22240.5014 ANGLE = 58723.1463 DIHED = 77405.6704 1-4 NB = 25621.1936 1-4 EEL = 341036.2817 VDWAALS = 218242.1996 EELEC = -2803515.9132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 77266.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526811.0536 EKtot = 533207.1009 EPtot = -2060018.1544 BOND = 21966.0476 ANGLE = 58598.0967 DIHED = 77409.8608 1-4 NB = 25792.0922 1-4 EEL = 341331.6613 VDWAALS = 217095.2105 EELEC = -2802211.1236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 77267.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526803.0722 EKtot = 532513.0164 EPtot = -2059316.0886 BOND = 22174.8668 ANGLE = 58813.6326 DIHED = 77475.1619 1-4 NB = 25605.0854 1-4 EEL = 340918.9733 VDWAALS = 215488.6857 EELEC = -2799792.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 77268.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526806.0756 EKtot = 532851.8403 EPtot = -2059657.9158 BOND = 22036.7310 ANGLE = 58698.8837 DIHED = 77442.2296 1-4 NB = 25569.8273 1-4 EEL = 340856.6630 VDWAALS = 218225.6360 EELEC = -2802487.8864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 77269.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526802.1968 EKtot = 532588.2693 EPtot = -2059390.4661 BOND = 22063.3820 ANGLE = 58718.8407 DIHED = 77277.8248 1-4 NB = 25725.8041 1-4 EEL = 341341.8891 VDWAALS = 216986.1790 EELEC = -2801504.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 77270.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526808.5254 EKtot = 532820.4395 EPtot = -2059628.9648 BOND = 22239.1669 ANGLE = 58458.7065 DIHED = 77325.6303 1-4 NB = 25706.1065 1-4 EEL = 341182.2200 VDWAALS = 217478.4535 EELEC = -2802019.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 77271.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526810.0863 EKtot = 533060.7906 EPtot = -2059870.8769 BOND = 22066.2731 ANGLE = 58397.5115 DIHED = 77579.7777 1-4 NB = 25696.8133 1-4 EEL = 341305.0105 VDWAALS = 216944.0685 EELEC = -2801860.3316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 77272.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526813.4170 EKtot = 533194.0899 EPtot = -2060007.5068 BOND = 22258.4354 ANGLE = 58422.0188 DIHED = 77525.0649 1-4 NB = 25839.2403 1-4 EEL = 341230.9568 VDWAALS = 217916.5042 EELEC = -2803199.7273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 77273.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526809.5134 EKtot = 532918.7160 EPtot = -2059728.2294 BOND = 22118.2559 ANGLE = 58502.8204 DIHED = 77238.3608 1-4 NB = 25641.1854 1-4 EEL = 341231.5941 VDWAALS = 216285.8120 EELEC = -2800746.2579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 77274.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526813.7384 EKtot = 533384.9209 EPtot = -2060198.6593 BOND = 21963.1709 ANGLE = 58221.7009 DIHED = 77290.3313 1-4 NB = 25759.1008 1-4 EEL = 341502.4802 VDWAALS = 217518.3742 EELEC = -2802453.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 77275.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526810.7834 EKtot = 533002.8695 EPtot = -2059813.6529 BOND = 22032.0191 ANGLE = 58566.0838 DIHED = 77587.3943 1-4 NB = 25716.5000 1-4 EEL = 341203.1519 VDWAALS = 217312.4284 EELEC = -2802231.2303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 77276.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526807.6069 EKtot = 532793.5497 EPtot = -2059601.1566 BOND = 22252.0174 ANGLE = 58402.0346 DIHED = 77442.3810 1-4 NB = 25639.9320 1-4 EEL = 341509.7098 VDWAALS = 217343.8930 EELEC = -2802191.1245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 77277.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526806.1973 EKtot = 533121.6438 EPtot = -2059927.8411 BOND = 22134.9547 ANGLE = 58515.4509 DIHED = 77544.4665 1-4 NB = 25682.0053 1-4 EEL = 341195.5926 VDWAALS = 218263.3954 EELEC = -2803263.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 77278.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526810.4468 EKtot = 533042.3629 EPtot = -2059852.8097 BOND = 22036.9750 ANGLE = 58364.9016 DIHED = 77485.6760 1-4 NB = 25721.9475 1-4 EEL = 341514.6275 VDWAALS = 216883.8309 EELEC = -2801860.7682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 77279.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526803.0113 EKtot = 533100.0756 EPtot = -2059903.0869 BOND = 22433.5778 ANGLE = 58318.6252 DIHED = 77506.4460 1-4 NB = 25585.0787 1-4 EEL = 341131.6191 VDWAALS = 217291.1595 EELEC = -2802169.5933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 77280.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526809.6184 EKtot = 533791.5738 EPtot = -2060601.1922 BOND = 22130.0257 ANGLE = 58336.9910 DIHED = 77616.6762 1-4 NB = 25753.5571 1-4 EEL = 341018.2406 VDWAALS = 217182.0361 EELEC = -2802638.7190 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 77281.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526803.2796 EKtot = 532732.8960 EPtot = -2059536.1756 BOND = 22043.4291 ANGLE = 58704.1333 DIHED = 77273.6949 1-4 NB = 25543.2720 1-4 EEL = 341077.1473 VDWAALS = 218078.3408 EELEC = -2802256.1931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 77282.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526808.6684 EKtot = 533021.8869 EPtot = -2059830.5553 BOND = 22024.3620 ANGLE = 58416.5251 DIHED = 77370.1246 1-4 NB = 25704.3348 1-4 EEL = 341243.8466 VDWAALS = 216777.0789 EELEC = -2801366.8274 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 77283.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526810.6801 EKtot = 532688.0393 EPtot = -2059498.7195 BOND = 21913.8870 ANGLE = 58880.1796 DIHED = 77171.3523 1-4 NB = 25696.5013 1-4 EEL = 341298.7974 VDWAALS = 218575.9460 EELEC = -2803035.3831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 77284.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526806.3444 EKtot = 532376.5848 EPtot = -2059182.9293 BOND = 21990.4176 ANGLE = 58680.1879 DIHED = 77372.9158 1-4 NB = 25791.2547 1-4 EEL = 341042.1939 VDWAALS = 215808.5513 EELEC = -2799868.4504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 77285.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526801.9320 EKtot = 532906.3659 EPtot = -2059708.2979 BOND = 22070.9724 ANGLE = 58854.4951 DIHED = 77298.7920 1-4 NB = 25636.6390 1-4 EEL = 341157.7805 VDWAALS = 217265.0391 EELEC = -2801992.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 77286.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526808.1309 EKtot = 533030.5220 EPtot = -2059838.6529 BOND = 21972.4520 ANGLE = 58783.2991 DIHED = 77434.0429 1-4 NB = 25673.6451 1-4 EEL = 341209.0002 VDWAALS = 218098.0191 EELEC = -2803009.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 77287.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526805.2842 EKtot = 532750.8832 EPtot = -2059556.1674 BOND = 22251.1379 ANGLE = 58601.8586 DIHED = 77320.6936 1-4 NB = 25567.6159 1-4 EEL = 340779.6349 VDWAALS = 217467.7233 EELEC = -2801544.8316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 77288.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526804.6970 EKtot = 533668.2002 EPtot = -2060472.8972 BOND = 21991.7939 ANGLE = 58480.3415 DIHED = 77483.7770 1-4 NB = 25652.2927 1-4 EEL = 341002.4259 VDWAALS = 217546.7259 EELEC = -2802630.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 77289.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526805.4332 EKtot = 532522.2368 EPtot = -2059327.6700 BOND = 21838.0106 ANGLE = 58631.6514 DIHED = 77167.9286 1-4 NB = 25651.7758 1-4 EEL = 341313.1846 VDWAALS = 216748.8411 EELEC = -2800679.0622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 77290.000 TEMP(K) = 349.26 PRESS = 0.0 Etot = -1526808.3785 EKtot = 534272.7075 EPtot = -2061081.0861 BOND = 22122.4605 ANGLE = 58722.7872 DIHED = 77290.1288 1-4 NB = 25639.3377 1-4 EEL = 340967.8329 VDWAALS = 216114.0516 EELEC = -2801937.6849 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 77291.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526805.1256 EKtot = 533364.6650 EPtot = -2060169.7906 BOND = 21893.8970 ANGLE = 58795.0727 DIHED = 77388.7225 1-4 NB = 25723.6953 1-4 EEL = 341290.1118 VDWAALS = 216083.9981 EELEC = -2801345.2882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 77292.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526807.6416 EKtot = 532835.3913 EPtot = -2059643.0329 BOND = 21869.9806 ANGLE = 58673.1571 DIHED = 77439.0257 1-4 NB = 25567.2499 1-4 EEL = 341331.0458 VDWAALS = 218245.8714 EELEC = -2802769.3634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 77293.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526815.3491 EKtot = 532362.0882 EPtot = -2059177.4373 BOND = 21914.8267 ANGLE = 58383.2682 DIHED = 77506.2050 1-4 NB = 25654.2362 1-4 EEL = 341352.4322 VDWAALS = 216634.5491 EELEC = -2800622.9547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 77294.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526804.9918 EKtot = 532703.4687 EPtot = -2059508.4605 BOND = 22006.0582 ANGLE = 58681.5686 DIHED = 77479.5123 1-4 NB = 25632.1884 1-4 EEL = 341246.5304 VDWAALS = 217856.0149 EELEC = -2802410.3333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 77295.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526808.3001 EKtot = 533367.6279 EPtot = -2060175.9280 BOND = 21998.2826 ANGLE = 58667.6654 DIHED = 77345.8507 1-4 NB = 25798.3233 1-4 EEL = 341292.4383 VDWAALS = 218015.4742 EELEC = -2803293.9624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 77296.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526805.5056 EKtot = 533133.7066 EPtot = -2059939.2123 BOND = 22064.7702 ANGLE = 58766.0252 DIHED = 77586.5181 1-4 NB = 25701.6939 1-4 EEL = 340846.3274 VDWAALS = 216246.7650 EELEC = -2801151.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 77297.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526806.6072 EKtot = 532996.0600 EPtot = -2059802.6672 BOND = 22126.3104 ANGLE = 58381.1075 DIHED = 77680.0103 1-4 NB = 25663.3855 1-4 EEL = 341249.2050 VDWAALS = 218091.6268 EELEC = -2802994.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 77298.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526811.1543 EKtot = 532573.8471 EPtot = -2059385.0014 BOND = 22100.9450 ANGLE = 58615.1281 DIHED = 77365.3640 1-4 NB = 25781.2923 1-4 EEL = 341161.2154 VDWAALS = 218000.4898 EELEC = -2802409.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 77299.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526807.5842 EKtot = 533009.7823 EPtot = -2059817.3664 BOND = 22050.6966 ANGLE = 58704.9383 DIHED = 77639.9900 1-4 NB = 25582.2915 1-4 EEL = 341012.6020 VDWAALS = 218092.5476 EELEC = -2802900.4325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 77300.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526806.8445 EKtot = 532703.3803 EPtot = -2059510.2247 BOND = 22035.1053 ANGLE = 58647.2544 DIHED = 77170.8246 1-4 NB = 25621.8338 1-4 EEL = 341009.6970 VDWAALS = 216162.8309 EELEC = -2800157.7707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 77301.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526811.8943 EKtot = 533054.8473 EPtot = -2059866.7416 BOND = 21975.1029 ANGLE = 58898.0148 DIHED = 77336.1794 1-4 NB = 25646.6036 1-4 EEL = 341018.1528 VDWAALS = 217386.9016 EELEC = -2802127.6967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4513E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 77302.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526810.1613 EKtot = 533135.1016 EPtot = -2059945.2629 BOND = 22063.2490 ANGLE = 58612.3485 DIHED = 77316.4655 1-4 NB = 25660.5404 1-4 EEL = 341037.2684 VDWAALS = 217036.6864 EELEC = -2801671.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 77303.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526803.4105 EKtot = 532697.2729 EPtot = -2059500.6834 BOND = 22153.4452 ANGLE = 58374.9488 DIHED = 77453.6523 1-4 NB = 25669.0311 1-4 EEL = 341072.6918 VDWAALS = 217695.0812 EELEC = -2801919.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 77304.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526805.6520 EKtot = 533348.8019 EPtot = -2060154.4538 BOND = 22079.8365 ANGLE = 58780.3423 DIHED = 77414.4793 1-4 NB = 25666.4786 1-4 EEL = 340880.7762 VDWAALS = 218565.6302 EELEC = -2803541.9969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 77305.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526812.4259 EKtot = 533395.7607 EPtot = -2060208.1866 BOND = 22049.9225 ANGLE = 58382.5892 DIHED = 77405.2546 1-4 NB = 25676.1721 1-4 EEL = 341282.7820 VDWAALS = 217177.0655 EELEC = -2802181.9724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 77306.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526807.6304 EKtot = 532371.9172 EPtot = -2059179.5477 BOND = 21996.0172 ANGLE = 58662.5337 DIHED = 77493.1428 1-4 NB = 25687.2073 1-4 EEL = 341085.5297 VDWAALS = 216706.7822 EELEC = -2800810.7606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 77307.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526812.2641 EKtot = 533273.4166 EPtot = -2060085.6806 BOND = 22033.1979 ANGLE = 58044.6124 DIHED = 77241.3640 1-4 NB = 25685.4323 1-4 EEL = 341146.2679 VDWAALS = 216554.1748 EELEC = -2800790.7299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 77308.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526802.4890 EKtot = 533296.3848 EPtot = -2060098.8738 BOND = 21918.0406 ANGLE = 58359.8678 DIHED = 77540.5044 1-4 NB = 25774.8840 1-4 EEL = 341275.8338 VDWAALS = 216100.8326 EELEC = -2801068.8370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 77309.000 TEMP(K) = 347.84 PRESS = 0.0 Etot = -1526801.3575 EKtot = 532097.1984 EPtot = -2058898.5560 BOND = 22094.4175 ANGLE = 58458.0559 DIHED = 77432.0635 1-4 NB = 25718.8441 1-4 EEL = 341046.0549 VDWAALS = 217657.7409 EELEC = -2801305.7329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 77310.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526806.4469 EKtot = 533137.8196 EPtot = -2059944.2665 BOND = 22186.8657 ANGLE = 58135.1349 DIHED = 77203.4971 1-4 NB = 25636.8631 1-4 EEL = 341087.7110 VDWAALS = 216402.0714 EELEC = -2800596.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 77311.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526801.2689 EKtot = 532336.1058 EPtot = -2059137.3747 BOND = 21827.8913 ANGLE = 58565.8451 DIHED = 77192.4125 1-4 NB = 25655.7596 1-4 EEL = 341163.5206 VDWAALS = 217873.4692 EELEC = -2801416.2729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 77312.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526808.3579 EKtot = 533117.3232 EPtot = -2059925.6811 BOND = 21961.9632 ANGLE = 58281.9635 DIHED = 77437.7364 1-4 NB = 25648.0139 1-4 EEL = 341081.8212 VDWAALS = 216717.9274 EELEC = -2801055.1067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 77313.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526807.3900 EKtot = 533218.8876 EPtot = -2060026.2776 BOND = 21911.6490 ANGLE = 58354.2535 DIHED = 77357.1043 1-4 NB = 25727.7602 1-4 EEL = 340943.2583 VDWAALS = 215835.6736 EELEC = -2800155.9765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 77314.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526809.6647 EKtot = 533146.9435 EPtot = -2059956.6082 BOND = 21974.1790 ANGLE = 58264.6153 DIHED = 77327.0347 1-4 NB = 25725.8494 1-4 EEL = 341223.0921 VDWAALS = 217366.6753 EELEC = -2801838.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 77315.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526800.7518 EKtot = 532869.7695 EPtot = -2059670.5213 BOND = 21800.2204 ANGLE = 58409.3342 DIHED = 77216.9775 1-4 NB = 25732.7305 1-4 EEL = 341290.8466 VDWAALS = 217270.6236 EELEC = -2801391.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 77316.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526805.0262 EKtot = 533464.1198 EPtot = -2060269.1459 BOND = 22084.0028 ANGLE = 58386.2450 DIHED = 77308.6685 1-4 NB = 25673.7935 1-4 EEL = 341106.8483 VDWAALS = 217497.5813 EELEC = -2802326.2853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 77317.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526803.5397 EKtot = 532519.4869 EPtot = -2059323.0266 BOND = 22027.5135 ANGLE = 58354.9549 DIHED = 77574.6869 1-4 NB = 25706.9762 1-4 EEL = 341352.8000 VDWAALS = 217687.5679 EELEC = -2802027.5260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 77318.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526807.8121 EKtot = 533074.2857 EPtot = -2059882.0978 BOND = 22222.1027 ANGLE = 58245.9166 DIHED = 77522.8788 1-4 NB = 25666.9368 1-4 EEL = 340997.5022 VDWAALS = 216294.9813 EELEC = -2800832.4163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 77319.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526803.5942 EKtot = 532990.0382 EPtot = -2059793.6324 BOND = 22223.6308 ANGLE = 58397.4998 DIHED = 77341.0846 1-4 NB = 25737.3725 1-4 EEL = 341065.5271 VDWAALS = 218428.6273 EELEC = -2802987.3746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 77320.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526808.3906 EKtot = 533490.0092 EPtot = -2060298.3998 BOND = 21994.0530 ANGLE = 58362.2420 DIHED = 77332.5149 1-4 NB = 25608.9462 1-4 EEL = 341124.2874 VDWAALS = 217246.7641 EELEC = -2801967.2074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 77321.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526813.6339 EKtot = 533689.7999 EPtot = -2060503.4338 BOND = 21863.0740 ANGLE = 58168.0494 DIHED = 77396.5066 1-4 NB = 25619.3887 1-4 EEL = 340916.5975 VDWAALS = 218112.8577 EELEC = -2802579.9077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 77322.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526807.2603 EKtot = 533087.0881 EPtot = -2059894.3485 BOND = 22100.0897 ANGLE = 58323.5232 DIHED = 77387.5194 1-4 NB = 25606.7412 1-4 EEL = 340963.6416 VDWAALS = 216240.5652 EELEC = -2800516.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 77323.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526814.3771 EKtot = 533418.2222 EPtot = -2060232.5993 BOND = 22049.7325 ANGLE = 58278.5009 DIHED = 77274.1219 1-4 NB = 25688.5057 1-4 EEL = 341001.0190 VDWAALS = 217623.6311 EELEC = -2802148.1105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 77324.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526810.7547 EKtot = 532697.7523 EPtot = -2059508.5071 BOND = 22026.9542 ANGLE = 58754.7836 DIHED = 77309.7093 1-4 NB = 25609.4098 1-4 EEL = 340700.2599 VDWAALS = 216385.2976 EELEC = -2800294.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 77325.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526804.0115 EKtot = 532853.3087 EPtot = -2059657.3202 BOND = 22017.4695 ANGLE = 58423.9434 DIHED = 77407.8046 1-4 NB = 25625.6520 1-4 EEL = 341045.2733 VDWAALS = 217212.8628 EELEC = -2801390.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 77326.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526806.9301 EKtot = 532893.1097 EPtot = -2059700.0398 BOND = 22051.9631 ANGLE = 58481.1976 DIHED = 77250.2897 1-4 NB = 25558.3950 1-4 EEL = 341018.9991 VDWAALS = 215842.1852 EELEC = -2799903.0695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 77327.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526809.0754 EKtot = 533480.6106 EPtot = -2060289.6860 BOND = 21782.0719 ANGLE = 58482.0979 DIHED = 77557.2834 1-4 NB = 25713.7201 1-4 EEL = 340907.0936 VDWAALS = 216593.5152 EELEC = -2801325.4681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 77328.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526809.0701 EKtot = 533874.4678 EPtot = -2060683.5379 BOND = 22176.9591 ANGLE = 58289.0153 DIHED = 77446.0051 1-4 NB = 25657.9401 1-4 EEL = 341097.8247 VDWAALS = 217409.2523 EELEC = -2802760.5345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 77329.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526805.6172 EKtot = 533244.1251 EPtot = -2060049.7423 BOND = 22093.2953 ANGLE = 58496.1558 DIHED = 77290.6463 1-4 NB = 25723.2633 1-4 EEL = 341117.7810 VDWAALS = 216288.8846 EELEC = -2801059.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 77330.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526800.8151 EKtot = 532012.1892 EPtot = -2058813.0043 BOND = 21929.5558 ANGLE = 58840.2861 DIHED = 77380.1608 1-4 NB = 25546.5838 1-4 EEL = 340927.1191 VDWAALS = 216760.9778 EELEC = -2800197.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 77331.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526806.1419 EKtot = 532244.2759 EPtot = -2059050.4178 BOND = 22182.5649 ANGLE = 58323.7414 DIHED = 77195.5224 1-4 NB = 25536.4414 1-4 EEL = 341016.5643 VDWAALS = 217233.5039 EELEC = -2800538.7562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 77332.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526804.0946 EKtot = 532784.6443 EPtot = -2059588.7389 BOND = 22067.1601 ANGLE = 58521.9039 DIHED = 77361.4781 1-4 NB = 25580.6189 1-4 EEL = 340972.7403 VDWAALS = 216561.5127 EELEC = -2800654.1529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 77333.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526809.2471 EKtot = 532897.5379 EPtot = -2059706.7850 BOND = 22066.5210 ANGLE = 58291.1862 DIHED = 77368.3684 1-4 NB = 25673.1600 1-4 EEL = 341233.8083 VDWAALS = 216585.9551 EELEC = -2800925.7841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 77334.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526806.7011 EKtot = 532983.8317 EPtot = -2059790.5328 BOND = 21987.1281 ANGLE = 58260.8853 DIHED = 77222.3633 1-4 NB = 25694.3457 1-4 EEL = 341075.5777 VDWAALS = 217000.9540 EELEC = -2801031.7869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 77335.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526809.2132 EKtot = 532955.1800 EPtot = -2059764.3932 BOND = 22000.4876 ANGLE = 58357.9823 DIHED = 77289.1104 1-4 NB = 25671.3046 1-4 EEL = 340955.1668 VDWAALS = 215565.3396 EELEC = -2799603.7846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 77336.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526801.5319 EKtot = 532438.1672 EPtot = -2059239.6992 BOND = 21920.8755 ANGLE = 58469.6426 DIHED = 77537.7046 1-4 NB = 25785.5425 1-4 EEL = 341114.5667 VDWAALS = 216123.1446 EELEC = -2800191.1757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 77337.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526805.3589 EKtot = 532455.7849 EPtot = -2059261.1438 BOND = 22168.6417 ANGLE = 58474.1473 DIHED = 77418.5334 1-4 NB = 25735.8354 1-4 EEL = 341120.2325 VDWAALS = 217478.2798 EELEC = -2801656.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 77338.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526810.1782 EKtot = 533660.3944 EPtot = -2060470.5726 BOND = 21868.6509 ANGLE = 58420.4051 DIHED = 77530.4988 1-4 NB = 25616.2339 1-4 EEL = 341140.5865 VDWAALS = 217094.9613 EELEC = -2802141.9091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 77339.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526800.7702 EKtot = 532859.9198 EPtot = -2059660.6900 BOND = 22073.7649 ANGLE = 58220.9399 DIHED = 77306.3144 1-4 NB = 25665.2315 1-4 EEL = 341046.1114 VDWAALS = 218143.1948 EELEC = -2802116.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 77340.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526802.1014 EKtot = 533002.0217 EPtot = -2059804.1231 BOND = 22086.6493 ANGLE = 58150.7663 DIHED = 77263.4126 1-4 NB = 25645.4301 1-4 EEL = 341238.0284 VDWAALS = 217208.0074 EELEC = -2801396.4172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 77341.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526802.6257 EKtot = 532319.4450 EPtot = -2059122.0706 BOND = 21971.3486 ANGLE = 58603.1456 DIHED = 77357.1810 1-4 NB = 25674.3745 1-4 EEL = 341123.8071 VDWAALS = 217014.1584 EELEC = -2800866.0858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 77342.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526800.3657 EKtot = 532261.5851 EPtot = -2059061.9508 BOND = 21946.4859 ANGLE = 58432.7746 DIHED = 77242.0002 1-4 NB = 25605.3280 1-4 EEL = 341002.2480 VDWAALS = 216049.4007 EELEC = -2799340.1881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 77343.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526803.2331 EKtot = 532572.9638 EPtot = -2059376.1969 BOND = 22094.3618 ANGLE = 58130.3572 DIHED = 77280.0883 1-4 NB = 25863.4747 1-4 EEL = 341084.9211 VDWAALS = 217246.2963 EELEC = -2801075.6963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 77344.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526807.8469 EKtot = 532938.8934 EPtot = -2059746.7403 BOND = 21999.1855 ANGLE = 58394.8925 DIHED = 77344.9689 1-4 NB = 25685.2588 1-4 EEL = 341113.1118 VDWAALS = 216626.0916 EELEC = -2800910.2493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 77345.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526811.8078 EKtot = 533610.2200 EPtot = -2060422.0278 BOND = 21905.8399 ANGLE = 58367.7699 DIHED = 77234.8904 1-4 NB = 25785.7447 1-4 EEL = 341125.2421 VDWAALS = 217218.4282 EELEC = -2802059.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 77346.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526803.4387 EKtot = 533140.5390 EPtot = -2059943.9777 BOND = 21995.1310 ANGLE = 58691.3650 DIHED = 77453.0676 1-4 NB = 25708.7014 1-4 EEL = 341000.1228 VDWAALS = 217239.5578 EELEC = -2802031.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 77347.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526804.7122 EKtot = 533089.3445 EPtot = -2059894.0567 BOND = 22114.9166 ANGLE = 58369.5071 DIHED = 77289.0209 1-4 NB = 25610.6194 1-4 EEL = 341031.3481 VDWAALS = 217065.3534 EELEC = -2801374.8223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 77348.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526803.0982 EKtot = 533053.8387 EPtot = -2059856.9369 BOND = 22032.1135 ANGLE = 58513.8520 DIHED = 77392.3497 1-4 NB = 25661.0698 1-4 EEL = 341174.4728 VDWAALS = 216041.4826 EELEC = -2800672.2773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 77349.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526801.8913 EKtot = 533757.1226 EPtot = -2060559.0139 BOND = 22041.0251 ANGLE = 58477.5508 DIHED = 77218.6604 1-4 NB = 25576.2524 1-4 EEL = 341029.4585 VDWAALS = 218280.7123 EELEC = -2803182.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 77350.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526803.8931 EKtot = 532416.4614 EPtot = -2059220.3545 BOND = 22121.5992 ANGLE = 58370.7802 DIHED = 77292.3770 1-4 NB = 25636.1124 1-4 EEL = 341110.6940 VDWAALS = 217403.7864 EELEC = -2801155.7038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 77351.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526803.0471 EKtot = 532966.8870 EPtot = -2059769.9340 BOND = 22124.8865 ANGLE = 58695.0584 DIHED = 77336.9468 1-4 NB = 25646.1273 1-4 EEL = 340882.1866 VDWAALS = 217666.1649 EELEC = -2802121.3046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 77352.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526796.1817 EKtot = 532199.9173 EPtot = -2058996.0990 BOND = 22319.8541 ANGLE = 58990.6753 DIHED = 77322.5936 1-4 NB = 25643.5877 1-4 EEL = 341220.3723 VDWAALS = 217563.5758 EELEC = -2802056.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 77353.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526805.6811 EKtot = 533047.3057 EPtot = -2059852.9868 BOND = 21996.8808 ANGLE = 58370.6564 DIHED = 77387.0425 1-4 NB = 25633.6342 1-4 EEL = 340971.1522 VDWAALS = 216136.3592 EELEC = -2800348.7122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 77354.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526807.2082 EKtot = 533670.2072 EPtot = -2060477.4154 BOND = 22241.3292 ANGLE = 58372.0372 DIHED = 77487.8095 1-4 NB = 25519.7225 1-4 EEL = 340954.3036 VDWAALS = 216618.4302 EELEC = -2801671.0478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 77355.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526806.4084 EKtot = 533319.2187 EPtot = -2060125.6271 BOND = 22060.9879 ANGLE = 58245.5005 DIHED = 77427.0523 1-4 NB = 25649.9233 1-4 EEL = 341197.8152 VDWAALS = 216848.3529 EELEC = -2801555.2591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 77356.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526805.5797 EKtot = 532583.1689 EPtot = -2059388.7486 BOND = 21856.9111 ANGLE = 58432.2864 DIHED = 77314.1407 1-4 NB = 25674.1727 1-4 EEL = 341208.6926 VDWAALS = 217233.8388 EELEC = -2801108.7909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 77357.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526803.4889 EKtot = 532690.5674 EPtot = -2059494.0564 BOND = 21848.6281 ANGLE = 58463.9106 DIHED = 77280.6681 1-4 NB = 25625.7329 1-4 EEL = 341097.3104 VDWAALS = 217916.0228 EELEC = -2801726.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 77358.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526807.9902 EKtot = 533428.5403 EPtot = -2060236.5306 BOND = 21903.9303 ANGLE = 58318.0824 DIHED = 77431.9257 1-4 NB = 25741.5101 1-4 EEL = 341187.2311 VDWAALS = 216572.7228 EELEC = -2801391.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 77359.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526804.6990 EKtot = 533220.8966 EPtot = -2060025.5956 BOND = 22065.3104 ANGLE = 58377.3151 DIHED = 77497.6744 1-4 NB = 25694.2735 1-4 EEL = 341134.2284 VDWAALS = 218385.6520 EELEC = -2803180.0494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 77360.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526802.4113 EKtot = 533227.5168 EPtot = -2060029.9281 BOND = 21951.9790 ANGLE = 58511.6825 DIHED = 77289.2682 1-4 NB = 25628.9048 1-4 EEL = 341184.7503 VDWAALS = 217304.2692 EELEC = -2801900.7821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 77361.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526806.1613 EKtot = 533170.6160 EPtot = -2059976.7773 BOND = 22048.6912 ANGLE = 58376.8784 DIHED = 77434.1224 1-4 NB = 25712.6381 1-4 EEL = 341151.0899 VDWAALS = 218760.1411 EELEC = -2803460.3383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 77362.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526809.4459 EKtot = 534028.9957 EPtot = -2060838.4416 BOND = 21990.7638 ANGLE = 58448.2660 DIHED = 77191.6141 1-4 NB = 25724.3900 1-4 EEL = 341095.3744 VDWAALS = 216997.0641 EELEC = -2802285.9140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 77363.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526804.1936 EKtot = 533329.9158 EPtot = -2060134.1094 BOND = 22236.8243 ANGLE = 58351.9297 DIHED = 77435.8921 1-4 NB = 25730.9590 1-4 EEL = 341242.7929 VDWAALS = 217036.0692 EELEC = -2802168.5766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 77364.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526807.3679 EKtot = 533616.5129 EPtot = -2060423.8807 BOND = 22081.2650 ANGLE = 58510.4352 DIHED = 77356.2427 1-4 NB = 25679.3715 1-4 EEL = 341352.8086 VDWAALS = 218334.1337 EELEC = -2803738.1374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 77365.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526808.6233 EKtot = 532732.1380 EPtot = -2059540.7612 BOND = 21796.6091 ANGLE = 58409.1691 DIHED = 77321.7842 1-4 NB = 25749.5315 1-4 EEL = 340952.7751 VDWAALS = 216451.0877 EELEC = -2800221.7179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 77366.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1526801.9776 EKtot = 531976.8654 EPtot = -2058778.8430 BOND = 22120.8791 ANGLE = 58620.8340 DIHED = 77496.5600 1-4 NB = 25692.4689 1-4 EEL = 340908.3040 VDWAALS = 217087.9132 EELEC = -2800705.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 77367.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526809.1713 EKtot = 533011.7891 EPtot = -2059820.9604 BOND = 21980.4578 ANGLE = 58236.3431 DIHED = 77302.9178 1-4 NB = 25680.2902 1-4 EEL = 340847.2777 VDWAALS = 216362.2340 EELEC = -2800230.4809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 77368.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526811.3084 EKtot = 533323.8953 EPtot = -2060135.2037 BOND = 22106.0815 ANGLE = 58530.6588 DIHED = 77426.3091 1-4 NB = 25624.6592 1-4 EEL = 340888.1738 VDWAALS = 216516.5409 EELEC = -2801227.6270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 77369.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526800.5147 EKtot = 532433.4007 EPtot = -2059233.9154 BOND = 21969.9088 ANGLE = 58784.1448 DIHED = 77400.7500 1-4 NB = 25700.0011 1-4 EEL = 341257.2759 VDWAALS = 216517.8844 EELEC = -2800863.8804 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 77370.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526803.7427 EKtot = 532730.8765 EPtot = -2059534.6192 BOND = 22028.3273 ANGLE = 58620.7799 DIHED = 77607.2496 1-4 NB = 25748.1202 1-4 EEL = 340719.9742 VDWAALS = 215447.9791 EELEC = -2799707.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 77371.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526807.4835 EKtot = 533202.4415 EPtot = -2060009.9250 BOND = 22065.1367 ANGLE = 58580.4404 DIHED = 77298.7062 1-4 NB = 25532.9920 1-4 EEL = 341193.0834 VDWAALS = 216714.8141 EELEC = -2801395.0977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 77372.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526805.5258 EKtot = 532791.1179 EPtot = -2059596.6437 BOND = 21999.4683 ANGLE = 58142.3281 DIHED = 77327.4928 1-4 NB = 25724.2164 1-4 EEL = 341242.7092 VDWAALS = 217074.0154 EELEC = -2801106.8740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 77373.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526802.2679 EKtot = 532467.4837 EPtot = -2059269.7516 BOND = 21932.0844 ANGLE = 58938.0709 DIHED = 77343.6940 1-4 NB = 25773.7583 1-4 EEL = 341073.0691 VDWAALS = 217628.9769 EELEC = -2801959.4053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 77374.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526797.1164 EKtot = 532022.4026 EPtot = -2058819.5190 BOND = 21977.7780 ANGLE = 58215.2904 DIHED = 77366.4179 1-4 NB = 25692.1849 1-4 EEL = 341362.3310 VDWAALS = 217425.0439 EELEC = -2800858.5651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 77375.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526799.4455 EKtot = 532416.2290 EPtot = -2059215.6745 BOND = 21787.2667 ANGLE = 58483.0615 DIHED = 77373.3044 1-4 NB = 25571.1060 1-4 EEL = 341113.3850 VDWAALS = 217475.6264 EELEC = -2801019.4245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 77376.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526804.3273 EKtot = 533139.3474 EPtot = -2059943.6747 BOND = 21846.1972 ANGLE = 58148.3877 DIHED = 77211.3129 1-4 NB = 25734.9743 1-4 EEL = 341288.3390 VDWAALS = 216955.7861 EELEC = -2801128.6718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 77377.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526806.9907 EKtot = 533624.9412 EPtot = -2060431.9318 BOND = 21989.8713 ANGLE = 58312.3853 DIHED = 77230.7007 1-4 NB = 25663.9108 1-4 EEL = 341401.4518 VDWAALS = 217385.9049 EELEC = -2802416.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 77378.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526808.4533 EKtot = 533259.6475 EPtot = -2060068.1008 BOND = 22005.5994 ANGLE = 58233.7790 DIHED = 77238.9538 1-4 NB = 25881.8600 1-4 EEL = 341428.9525 VDWAALS = 216860.8576 EELEC = -2801718.1031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 77379.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526805.9217 EKtot = 532822.4312 EPtot = -2059628.3529 BOND = 21972.7766 ANGLE = 58349.8877 DIHED = 77424.0208 1-4 NB = 25741.7625 1-4 EEL = 341388.6876 VDWAALS = 216784.8326 EELEC = -2801290.3207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 77380.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526804.5133 EKtot = 532525.7898 EPtot = -2059330.3031 BOND = 22084.3150 ANGLE = 58487.4832 DIHED = 77314.2196 1-4 NB = 25665.2462 1-4 EEL = 340841.3294 VDWAALS = 216915.3625 EELEC = -2800638.2590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 77381.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526806.2414 EKtot = 532513.2321 EPtot = -2059319.4735 BOND = 21962.3350 ANGLE = 58368.0457 DIHED = 77369.2834 1-4 NB = 25804.0852 1-4 EEL = 341055.6342 VDWAALS = 215804.1836 EELEC = -2799683.0406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 77382.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526805.0678 EKtot = 532736.9901 EPtot = -2059542.0578 BOND = 21818.7675 ANGLE = 58272.1020 DIHED = 77431.3281 1-4 NB = 25716.1765 1-4 EEL = 341237.6757 VDWAALS = 215946.4572 EELEC = -2799964.5648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 77383.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526801.5426 EKtot = 533169.3826 EPtot = -2059970.9251 BOND = 21966.7599 ANGLE = 58242.9949 DIHED = 77460.8397 1-4 NB = 25605.7901 1-4 EEL = 341092.3211 VDWAALS = 215861.3900 EELEC = -2800201.0208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 77384.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526799.1703 EKtot = 532968.2571 EPtot = -2059767.4274 BOND = 21857.2434 ANGLE = 58556.3738 DIHED = 77394.7617 1-4 NB = 25741.1859 1-4 EEL = 341326.7531 VDWAALS = 218223.8848 EELEC = -2802867.6300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 77385.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526797.8811 EKtot = 532136.9614 EPtot = -2058934.8426 BOND = 22045.8106 ANGLE = 58397.5495 DIHED = 77469.0379 1-4 NB = 25691.7590 1-4 EEL = 341182.8194 VDWAALS = 216490.8680 EELEC = -2800212.6870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 77386.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526800.7331 EKtot = 532696.0588 EPtot = -2059496.7919 BOND = 22172.1187 ANGLE = 58492.9994 DIHED = 77331.9819 1-4 NB = 25626.9010 1-4 EEL = 341210.1095 VDWAALS = 216355.3310 EELEC = -2800686.2333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 77387.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526805.9467 EKtot = 532146.2657 EPtot = -2058952.2124 BOND = 22091.7248 ANGLE = 58075.0494 DIHED = 77494.5765 1-4 NB = 25683.1683 1-4 EEL = 341272.8270 VDWAALS = 215974.3211 EELEC = -2799543.8795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 77388.000 TEMP(K) = 349.11 PRESS = 0.0 Etot = -1526807.5439 EKtot = 534039.2076 EPtot = -2060846.7515 BOND = 21846.0574 ANGLE = 58266.7706 DIHED = 77314.8850 1-4 NB = 25786.1469 1-4 EEL = 341039.4573 VDWAALS = 216975.0074 EELEC = -2802075.0761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 77389.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526797.9705 EKtot = 532364.3988 EPtot = -2059162.3693 BOND = 21963.7266 ANGLE = 58199.1563 DIHED = 77387.4804 1-4 NB = 25765.7169 1-4 EEL = 341373.2052 VDWAALS = 216375.3704 EELEC = -2800227.0251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 77390.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526804.0428 EKtot = 532374.7711 EPtot = -2059178.8139 BOND = 21860.8948 ANGLE = 58642.4651 DIHED = 77330.7531 1-4 NB = 25616.9959 1-4 EEL = 341166.6732 VDWAALS = 216776.8658 EELEC = -2800573.4618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 77391.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1526801.0863 EKtot = 532143.2694 EPtot = -2058944.3557 BOND = 22214.4224 ANGLE = 58518.8767 DIHED = 77349.5768 1-4 NB = 25697.2845 1-4 EEL = 341097.7125 VDWAALS = 217527.4518 EELEC = -2801349.6805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 77392.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526796.2426 EKtot = 532395.7433 EPtot = -2059191.9858 BOND = 22175.0202 ANGLE = 58348.8606 DIHED = 77633.8422 1-4 NB = 25753.3066 1-4 EEL = 341223.8251 VDWAALS = 215657.2891 EELEC = -2799984.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 77393.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526798.8454 EKtot = 533200.1724 EPtot = -2059999.0179 BOND = 21948.5460 ANGLE = 58130.4889 DIHED = 77222.9551 1-4 NB = 25725.2753 1-4 EEL = 341854.4188 VDWAALS = 217312.0626 EELEC = -2802192.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 77394.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526806.3480 EKtot = 532444.8071 EPtot = -2059251.1551 BOND = 21932.5463 ANGLE = 58250.7419 DIHED = 77590.5017 1-4 NB = 25665.8838 1-4 EEL = 341160.9016 VDWAALS = 217763.9308 EELEC = -2801615.6611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 77395.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526807.7680 EKtot = 532889.7423 EPtot = -2059697.5103 BOND = 22069.9807 ANGLE = 58320.7603 DIHED = 77468.6275 1-4 NB = 25681.1622 1-4 EEL = 341134.5916 VDWAALS = 215446.6615 EELEC = -2799819.2941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 77396.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526802.4175 EKtot = 532848.5867 EPtot = -2059651.0042 BOND = 22331.9256 ANGLE = 58197.2808 DIHED = 77332.2733 1-4 NB = 25605.7243 1-4 EEL = 340928.9563 VDWAALS = 217202.6930 EELEC = -2801249.8575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 77397.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526799.1583 EKtot = 532881.2906 EPtot = -2059680.4489 BOND = 22264.3612 ANGLE = 58340.0352 DIHED = 77298.2825 1-4 NB = 25567.8494 1-4 EEL = 341190.8233 VDWAALS = 217744.8110 EELEC = -2802086.6113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 77398.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526800.4708 EKtot = 532716.4921 EPtot = -2059516.9629 BOND = 22244.8076 ANGLE = 58433.0348 DIHED = 77343.8707 1-4 NB = 25606.6742 1-4 EEL = 341179.0775 VDWAALS = 217535.0885 EELEC = -2801859.5162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 77399.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526807.9272 EKtot = 533221.8243 EPtot = -2060029.7515 BOND = 21822.3606 ANGLE = 58370.2689 DIHED = 77280.7246 1-4 NB = 25804.6100 1-4 EEL = 341448.2124 VDWAALS = 216471.4998 EELEC = -2801227.4278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 77400.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526806.3255 EKtot = 533565.0054 EPtot = -2060371.3309 BOND = 22113.4758 ANGLE = 58430.8498 DIHED = 77333.2436 1-4 NB = 25571.0868 1-4 EEL = 341025.4379 VDWAALS = 218005.4452 EELEC = -2802850.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 77401.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526813.3949 EKtot = 533002.0977 EPtot = -2059815.4927 BOND = 22027.5058 ANGLE = 58406.8774 DIHED = 77336.6807 1-4 NB = 25587.5254 1-4 EEL = 341206.7349 VDWAALS = 216707.6978 EELEC = -2801088.5147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 77402.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526800.1988 EKtot = 532682.5036 EPtot = -2059482.7024 BOND = 22240.7969 ANGLE = 58721.2856 DIHED = 77251.5543 1-4 NB = 25698.4180 1-4 EEL = 341215.8104 VDWAALS = 217691.6505 EELEC = -2802302.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 77403.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526803.4203 EKtot = 532777.8855 EPtot = -2059581.3058 BOND = 22080.3504 ANGLE = 58363.2624 DIHED = 77125.1854 1-4 NB = 25730.9488 1-4 EEL = 341415.9074 VDWAALS = 218679.6708 EELEC = -2802976.6310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 77404.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526804.4649 EKtot = 532963.4419 EPtot = -2059767.9067 BOND = 22146.8585 ANGLE = 58286.7598 DIHED = 77374.6534 1-4 NB = 25492.8763 1-4 EEL = 340702.3212 VDWAALS = 216847.6725 EELEC = -2800619.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 77405.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526804.2468 EKtot = 532189.5249 EPtot = -2058993.7717 BOND = 22069.3941 ANGLE = 58590.7184 DIHED = 77246.9661 1-4 NB = 25732.8701 1-4 EEL = 341152.1486 VDWAALS = 217216.8220 EELEC = -2801002.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 77406.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526803.8602 EKtot = 532918.8297 EPtot = -2059722.6899 BOND = 22031.8166 ANGLE = 58793.1132 DIHED = 77285.4540 1-4 NB = 25594.3753 1-4 EEL = 341042.0940 VDWAALS = 216322.0405 EELEC = -2800791.5836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 77407.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526803.3928 EKtot = 533008.1216 EPtot = -2059811.5144 BOND = 21829.4090 ANGLE = 58452.5395 DIHED = 77328.2396 1-4 NB = 25728.1075 1-4 EEL = 341261.5982 VDWAALS = 218566.1783 EELEC = -2802977.5865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 77408.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526802.3843 EKtot = 532672.5094 EPtot = -2059474.8937 BOND = 22183.5231 ANGLE = 58462.8137 DIHED = 77481.3291 1-4 NB = 25625.1400 1-4 EEL = 341293.8876 VDWAALS = 217002.3917 EELEC = -2801523.9790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 77409.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526805.6527 EKtot = 533101.5752 EPtot = -2059907.2279 BOND = 22014.5245 ANGLE = 58125.4686 DIHED = 77228.9715 1-4 NB = 25597.7205 1-4 EEL = 341331.2062 VDWAALS = 217853.6665 EELEC = -2802058.7857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 77410.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526800.0452 EKtot = 533027.3515 EPtot = -2059827.3966 BOND = 21947.7893 ANGLE = 58419.3698 DIHED = 77471.3208 1-4 NB = 25597.8223 1-4 EEL = 340893.4476 VDWAALS = 217033.5952 EELEC = -2801190.7416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 77411.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526795.0286 EKtot = 532746.9673 EPtot = -2059541.9959 BOND = 22138.2048 ANGLE = 58409.1711 DIHED = 77237.3291 1-4 NB = 25555.9055 1-4 EEL = 340934.5148 VDWAALS = 217326.5175 EELEC = -2801143.6387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 77412.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526797.9350 EKtot = 533133.2166 EPtot = -2059931.1515 BOND = 22174.8041 ANGLE = 58332.9720 DIHED = 77315.6987 1-4 NB = 25527.6109 1-4 EEL = 341304.2406 VDWAALS = 217398.0553 EELEC = -2801984.5330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 77413.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526806.0295 EKtot = 533032.5817 EPtot = -2059838.6112 BOND = 21941.8008 ANGLE = 58607.1539 DIHED = 77453.0056 1-4 NB = 25655.1415 1-4 EEL = 341081.1871 VDWAALS = 216858.1303 EELEC = -2801435.0304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 77414.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526802.3895 EKtot = 532219.8693 EPtot = -2059022.2587 BOND = 22036.8734 ANGLE = 58199.2799 DIHED = 77468.5593 1-4 NB = 25780.0758 1-4 EEL = 341470.5286 VDWAALS = 218101.4456 EELEC = -2802079.0214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 77415.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526802.5109 EKtot = 532561.0405 EPtot = -2059363.5514 BOND = 21964.7047 ANGLE = 58381.6010 DIHED = 77329.2160 1-4 NB = 25718.6512 1-4 EEL = 341303.6209 VDWAALS = 217161.6048 EELEC = -2801222.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 77416.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526805.2401 EKtot = 533885.6363 EPtot = -2060690.8764 BOND = 21807.3677 ANGLE = 58108.6437 DIHED = 77397.1391 1-4 NB = 25665.0402 1-4 EEL = 341236.8458 VDWAALS = 217828.4171 EELEC = -2802734.3300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 77417.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526800.6834 EKtot = 532641.1115 EPtot = -2059441.7949 BOND = 22014.7856 ANGLE = 58683.5313 DIHED = 77328.7810 1-4 NB = 25555.9358 1-4 EEL = 340941.7940 VDWAALS = 217345.7961 EELEC = -2801312.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 77418.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526804.2959 EKtot = 532167.8410 EPtot = -2058972.1369 BOND = 21852.2005 ANGLE = 58434.9583 DIHED = 77360.6096 1-4 NB = 25758.3227 1-4 EEL = 341137.7614 VDWAALS = 216920.8420 EELEC = -2800436.8315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 77419.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526801.9029 EKtot = 533033.6658 EPtot = -2059835.5687 BOND = 22033.8037 ANGLE = 58303.0485 DIHED = 77437.1421 1-4 NB = 25638.1011 1-4 EEL = 341339.6767 VDWAALS = 217501.9596 EELEC = -2802089.3004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 77420.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526807.0539 EKtot = 533107.2281 EPtot = -2059914.2821 BOND = 21720.3144 ANGLE = 58393.5863 DIHED = 77406.0025 1-4 NB = 25660.1569 1-4 EEL = 341254.9826 VDWAALS = 217460.2029 EELEC = -2801809.5276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 77421.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526803.6056 EKtot = 533342.7532 EPtot = -2060146.3588 BOND = 22106.3253 ANGLE = 58222.7771 DIHED = 77452.9226 1-4 NB = 25619.1283 1-4 EEL = 341286.5424 VDWAALS = 216637.1000 EELEC = -2801471.1545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 77422.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526801.1885 EKtot = 533132.5100 EPtot = -2059933.6985 BOND = 22076.3254 ANGLE = 58650.9174 DIHED = 77369.6118 1-4 NB = 25622.6974 1-4 EEL = 341302.2148 VDWAALS = 216842.0821 EELEC = -2801797.5474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 77423.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526803.4014 EKtot = 532308.6912 EPtot = -2059112.0926 BOND = 21947.6814 ANGLE = 58349.3514 DIHED = 77444.2340 1-4 NB = 25736.2673 1-4 EEL = 341167.2982 VDWAALS = 216635.8366 EELEC = -2800392.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 77424.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526803.5882 EKtot = 532242.8393 EPtot = -2059046.4275 BOND = 22140.4098 ANGLE = 58254.1647 DIHED = 77427.1106 1-4 NB = 25759.9308 1-4 EEL = 341489.9882 VDWAALS = 216157.4493 EELEC = -2800275.4807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 77425.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526803.5678 EKtot = 533677.5162 EPtot = -2060481.0840 BOND = 21897.3283 ANGLE = 58257.3708 DIHED = 77379.6410 1-4 NB = 25664.3951 1-4 EEL = 341166.9697 VDWAALS = 217498.8349 EELEC = -2802345.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 77426.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526796.1103 EKtot = 532259.0093 EPtot = -2059055.1196 BOND = 22272.2453 ANGLE = 58525.5862 DIHED = 77290.1165 1-4 NB = 25616.3953 1-4 EEL = 341029.0250 VDWAALS = 217706.8617 EELEC = -2801495.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 77427.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526805.0037 EKtot = 533166.2964 EPtot = -2059971.3002 BOND = 22056.6599 ANGLE = 58585.2526 DIHED = 77124.8515 1-4 NB = 25555.8774 1-4 EEL = 341208.3378 VDWAALS = 217413.6612 EELEC = -2801915.9405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 77428.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526806.1735 EKtot = 532527.8311 EPtot = -2059334.0046 BOND = 21941.4600 ANGLE = 58222.3530 DIHED = 77329.9489 1-4 NB = 25819.2535 1-4 EEL = 341557.8436 VDWAALS = 217874.0438 EELEC = -2802078.9075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 77429.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526802.8343 EKtot = 532724.9423 EPtot = -2059527.7766 BOND = 21795.6438 ANGLE = 58598.4006 DIHED = 77278.2260 1-4 NB = 25642.9329 1-4 EEL = 341062.6863 VDWAALS = 219271.3121 EELEC = -2803176.9783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 77430.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526793.9798 EKtot = 532441.0603 EPtot = -2059235.0401 BOND = 22211.7162 ANGLE = 58495.8444 DIHED = 77339.3265 1-4 NB = 25627.3078 1-4 EEL = 341278.3326 VDWAALS = 217120.7471 EELEC = -2801308.3148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 77431.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526793.9972 EKtot = 532932.8276 EPtot = -2059726.8248 BOND = 22038.2264 ANGLE = 58397.8044 DIHED = 77211.0906 1-4 NB = 25696.6843 1-4 EEL = 341133.9618 VDWAALS = 215921.5240 EELEC = -2800126.1164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 77432.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526803.0662 EKtot = 532915.3577 EPtot = -2059718.4239 BOND = 22045.1307 ANGLE = 58315.4222 DIHED = 77419.7916 1-4 NB = 25751.4801 1-4 EEL = 340983.4552 VDWAALS = 217910.0781 EELEC = -2802143.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 77433.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526803.2426 EKtot = 532529.6580 EPtot = -2059332.9005 BOND = 21765.5722 ANGLE = 58353.0960 DIHED = 77371.6967 1-4 NB = 25676.9060 1-4 EEL = 341268.8298 VDWAALS = 216854.7101 EELEC = -2800623.7113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 77434.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526803.5557 EKtot = 532964.2723 EPtot = -2059767.8280 BOND = 21910.3771 ANGLE = 58443.2662 DIHED = 77372.2730 1-4 NB = 25539.0177 1-4 EEL = 341192.3868 VDWAALS = 219460.1437 EELEC = -2803685.2925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 77435.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526807.0741 EKtot = 533001.3095 EPtot = -2059808.3835 BOND = 21871.0288 ANGLE = 58390.4168 DIHED = 77374.9970 1-4 NB = 25738.8024 1-4 EEL = 341562.7468 VDWAALS = 218320.5439 EELEC = -2803066.9193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 77436.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526798.2230 EKtot = 533205.8474 EPtot = -2060004.0704 BOND = 21964.8137 ANGLE = 58372.8322 DIHED = 77345.3154 1-4 NB = 25584.0758 1-4 EEL = 341379.1845 VDWAALS = 216981.6380 EELEC = -2801631.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 77437.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526801.4343 EKtot = 533080.6562 EPtot = -2059882.0905 BOND = 21826.3128 ANGLE = 58579.4114 DIHED = 77281.3846 1-4 NB = 25711.8194 1-4 EEL = 341420.4370 VDWAALS = 216064.9019 EELEC = -2800766.3577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 77438.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526802.2790 EKtot = 532670.2348 EPtot = -2059472.5138 BOND = 22038.2287 ANGLE = 58532.1275 DIHED = 77315.7706 1-4 NB = 25576.0775 1-4 EEL = 341235.8587 VDWAALS = 216242.7802 EELEC = -2800413.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 77439.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526803.4102 EKtot = 532873.2284 EPtot = -2059676.6386 BOND = 22028.1296 ANGLE = 58614.1327 DIHED = 77506.3961 1-4 NB = 25626.0896 1-4 EEL = 341389.6403 VDWAALS = 216813.8792 EELEC = -2801654.9062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 77440.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526795.4410 EKtot = 532786.9400 EPtot = -2059582.3811 BOND = 22121.2585 ANGLE = 58991.2217 DIHED = 77281.0363 1-4 NB = 25602.7124 1-4 EEL = 340847.1062 VDWAALS = 216860.9871 EELEC = -2801286.7032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 77441.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526796.5799 EKtot = 532253.6564 EPtot = -2059050.2363 BOND = 22120.8135 ANGLE = 58582.6027 DIHED = 77319.7512 1-4 NB = 25670.6836 1-4 EEL = 341547.8549 VDWAALS = 216391.0152 EELEC = -2800682.9574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 77442.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526798.9021 EKtot = 532895.9211 EPtot = -2059694.8231 BOND = 22130.7599 ANGLE = 58592.4923 DIHED = 77270.6855 1-4 NB = 25544.4338 1-4 EEL = 341244.3257 VDWAALS = 218057.9051 EELEC = -2802535.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 77443.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526799.2297 EKtot = 533628.5558 EPtot = -2060427.7855 BOND = 22107.3963 ANGLE = 58635.7254 DIHED = 77244.1083 1-4 NB = 25649.6062 1-4 EEL = 341543.3555 VDWAALS = 215897.7404 EELEC = -2801505.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 77444.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526800.4173 EKtot = 533030.2926 EPtot = -2059830.7099 BOND = 22165.1262 ANGLE = 58219.4593 DIHED = 77392.7108 1-4 NB = 25686.1359 1-4 EEL = 341503.9987 VDWAALS = 217556.6662 EELEC = -2802354.8070 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 77445.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526798.2317 EKtot = 532878.9877 EPtot = -2059677.2194 BOND = 22094.8684 ANGLE = 58580.3109 DIHED = 77466.2971 1-4 NB = 25618.3133 1-4 EEL = 341246.9543 VDWAALS = 216917.5683 EELEC = -2801601.5318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 77446.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526798.6280 EKtot = 533528.9769 EPtot = -2060327.6049 BOND = 22084.0356 ANGLE = 58453.8501 DIHED = 77517.1504 1-4 NB = 25677.2090 1-4 EEL = 341233.3940 VDWAALS = 218032.0242 EELEC = -2803325.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 77447.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526803.0733 EKtot = 532568.0473 EPtot = -2059371.1206 BOND = 22036.7892 ANGLE = 58795.2239 DIHED = 77319.2581 1-4 NB = 25643.9725 1-4 EEL = 341414.5562 VDWAALS = 217002.6135 EELEC = -2801583.5340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 77448.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526805.0330 EKtot = 532797.3911 EPtot = -2059602.4241 BOND = 22030.5145 ANGLE = 58536.6331 DIHED = 77319.9740 1-4 NB = 25648.0159 1-4 EEL = 341493.2566 VDWAALS = 217936.1684 EELEC = -2802566.9866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 77449.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526801.8880 EKtot = 533519.6703 EPtot = -2060321.5583 BOND = 22082.9401 ANGLE = 58494.5194 DIHED = 77377.6742 1-4 NB = 25649.9144 1-4 EEL = 341336.3325 VDWAALS = 218078.0341 EELEC = -2803340.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 77450.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526806.5441 EKtot = 533593.6266 EPtot = -2060400.1707 BOND = 22059.2063 ANGLE = 58651.7184 DIHED = 77238.4456 1-4 NB = 25512.6436 1-4 EEL = 341303.2808 VDWAALS = 217104.9365 EELEC = -2802270.4020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 77451.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526801.8583 EKtot = 533276.5662 EPtot = -2060078.4246 BOND = 21889.7561 ANGLE = 58744.5013 DIHED = 77544.0166 1-4 NB = 25753.3462 1-4 EEL = 341614.0269 VDWAALS = 217366.8722 EELEC = -2802990.9437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 77452.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526800.8214 EKtot = 532579.3751 EPtot = -2059380.1966 BOND = 22063.9124 ANGLE = 58616.4104 DIHED = 77362.4869 1-4 NB = 25672.1487 1-4 EEL = 341326.1117 VDWAALS = 216463.2029 EELEC = -2800884.4696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 77453.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526800.9885 EKtot = 533214.2810 EPtot = -2060015.2695 BOND = 22045.7074 ANGLE = 58771.0589 DIHED = 77485.6954 1-4 NB = 25625.1617 1-4 EEL = 341363.2350 VDWAALS = 217194.4379 EELEC = -2802500.5659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 77454.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526795.5893 EKtot = 532366.7517 EPtot = -2059162.3410 BOND = 22082.4122 ANGLE = 58514.4526 DIHED = 77407.0012 1-4 NB = 25645.1615 1-4 EEL = 341479.1764 VDWAALS = 216883.6731 EELEC = -2801174.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 77455.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526796.9027 EKtot = 533537.7823 EPtot = -2060334.6850 BOND = 22037.4028 ANGLE = 58707.8238 DIHED = 77295.6560 1-4 NB = 25629.0690 1-4 EEL = 341136.4684 VDWAALS = 216145.8983 EELEC = -2801287.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 77456.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526803.2094 EKtot = 532940.9102 EPtot = -2059744.1195 BOND = 22052.6609 ANGLE = 58689.2206 DIHED = 77405.3720 1-4 NB = 25641.3109 1-4 EEL = 341366.9479 VDWAALS = 216992.1858 EELEC = -2801891.8177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 77457.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526799.6158 EKtot = 532541.6314 EPtot = -2059341.2472 BOND = 21989.7320 ANGLE = 58614.7831 DIHED = 77431.7549 1-4 NB = 25708.6883 1-4 EEL = 341249.2450 VDWAALS = 217277.9788 EELEC = -2801613.4293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 77458.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526795.0096 EKtot = 532861.7689 EPtot = -2059656.7785 BOND = 21982.0105 ANGLE = 58826.6318 DIHED = 77417.6224 1-4 NB = 25628.4258 1-4 EEL = 341264.7390 VDWAALS = 217109.5983 EELEC = -2801885.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 77459.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526795.7246 EKtot = 533125.4584 EPtot = -2059921.1830 BOND = 22239.9382 ANGLE = 58045.5549 DIHED = 77414.7706 1-4 NB = 25710.4039 1-4 EEL = 341319.2279 VDWAALS = 217421.0738 EELEC = -2802072.1524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 77460.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526799.9214 EKtot = 533653.6933 EPtot = -2060453.6148 BOND = 22113.7940 ANGLE = 58508.3453 DIHED = 77338.5753 1-4 NB = 25618.2264 1-4 EEL = 341221.6943 VDWAALS = 217447.9731 EELEC = -2802702.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 77461.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526800.8019 EKtot = 533498.9396 EPtot = -2060299.7415 BOND = 21907.0909 ANGLE = 58207.9694 DIHED = 77381.8173 1-4 NB = 25539.8834 1-4 EEL = 341404.4928 VDWAALS = 217761.8778 EELEC = -2802502.8733 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 77462.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526800.0392 EKtot = 533014.7981 EPtot = -2059814.8373 BOND = 22145.8539 ANGLE = 58317.5803 DIHED = 77440.9264 1-4 NB = 25648.8008 1-4 EEL = 341338.9346 VDWAALS = 217438.9154 EELEC = -2802145.8486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 77463.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1526800.1420 EKtot = 533675.3204 EPtot = -2060475.4624 BOND = 21862.4278 ANGLE = 58547.8183 DIHED = 77547.2410 1-4 NB = 25798.9062 1-4 EEL = 341519.5396 VDWAALS = 217285.7356 EELEC = -2803037.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 77464.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526801.6333 EKtot = 532647.3721 EPtot = -2059449.0054 BOND = 21917.5059 ANGLE = 58413.2626 DIHED = 77588.6715 1-4 NB = 25670.8203 1-4 EEL = 341260.4483 VDWAALS = 216343.1769 EELEC = -2800642.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 77465.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526803.9304 EKtot = 533291.4808 EPtot = -2060095.4112 BOND = 21843.4644 ANGLE = 58667.7544 DIHED = 77264.6625 1-4 NB = 25650.1184 1-4 EEL = 341362.4528 VDWAALS = 216859.5469 EELEC = -2801743.4107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 77466.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526805.7972 EKtot = 533738.6562 EPtot = -2060544.4534 BOND = 22106.7952 ANGLE = 58393.1221 DIHED = 77524.3259 1-4 NB = 25643.0887 1-4 EEL = 341193.4281 VDWAALS = 216283.9427 EELEC = -2801689.1560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 77467.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526796.6556 EKtot = 532420.5854 EPtot = -2059217.2411 BOND = 22275.8877 ANGLE = 58300.2337 DIHED = 77446.6659 1-4 NB = 25531.5060 1-4 EEL = 341341.5526 VDWAALS = 216123.2059 EELEC = -2800236.2929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 77468.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526800.9228 EKtot = 533402.6764 EPtot = -2060203.5992 BOND = 22003.9525 ANGLE = 58297.1474 DIHED = 77240.8367 1-4 NB = 25696.8391 1-4 EEL = 341323.1568 VDWAALS = 216724.7970 EELEC = -2801490.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 77469.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526797.0163 EKtot = 532286.6992 EPtot = -2059083.7155 BOND = 22372.1136 ANGLE = 58265.5099 DIHED = 77325.2106 1-4 NB = 25651.3633 1-4 EEL = 341179.4302 VDWAALS = 217020.8793 EELEC = -2800898.2225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 77470.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526799.9919 EKtot = 533455.6574 EPtot = -2060255.6493 BOND = 21918.0313 ANGLE = 58203.6016 DIHED = 77397.7445 1-4 NB = 25645.9532 1-4 EEL = 341045.7562 VDWAALS = 217076.1502 EELEC = -2801542.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 77471.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526799.7390 EKtot = 533579.0845 EPtot = -2060378.8235 BOND = 22188.6478 ANGLE = 58378.9573 DIHED = 77509.4887 1-4 NB = 25701.9822 1-4 EEL = 341137.5290 VDWAALS = 217446.4068 EELEC = -2802741.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 77472.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526801.7658 EKtot = 533164.6975 EPtot = -2059966.4633 BOND = 22114.1243 ANGLE = 58477.9597 DIHED = 77455.7358 1-4 NB = 25739.8348 1-4 EEL = 341185.9341 VDWAALS = 216881.0323 EELEC = -2801821.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 77473.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526803.8444 EKtot = 533265.2664 EPtot = -2060069.1108 BOND = 22108.1229 ANGLE = 58546.1855 DIHED = 77379.8287 1-4 NB = 25686.3686 1-4 EEL = 341174.6509 VDWAALS = 217060.9202 EELEC = -2802025.1876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 77474.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526801.0173 EKtot = 533017.7348 EPtot = -2059818.7521 BOND = 22072.8075 ANGLE = 58435.7114 DIHED = 77209.2962 1-4 NB = 25570.3488 1-4 EEL = 341228.8253 VDWAALS = 216973.6713 EELEC = -2801309.4126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 77475.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526803.4795 EKtot = 533415.3221 EPtot = -2060218.8016 BOND = 22058.5826 ANGLE = 58325.0371 DIHED = 77432.7502 1-4 NB = 25612.2509 1-4 EEL = 341189.7763 VDWAALS = 217811.3688 EELEC = -2802648.5675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 77476.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526802.6083 EKtot = 533243.9147 EPtot = -2060046.5230 BOND = 21986.2509 ANGLE = 58185.1121 DIHED = 77473.1614 1-4 NB = 25599.2617 1-4 EEL = 341257.0923 VDWAALS = 215951.0955 EELEC = -2800498.4967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 77477.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526799.7424 EKtot = 533146.3073 EPtot = -2059946.0497 BOND = 22228.2682 ANGLE = 58401.1217 DIHED = 77226.2110 1-4 NB = 25639.4158 1-4 EEL = 341171.6739 VDWAALS = 218148.8152 EELEC = -2802761.5555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 77478.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526795.0915 EKtot = 532351.5614 EPtot = -2059146.6529 BOND = 22005.6934 ANGLE = 58689.8844 DIHED = 77538.5984 1-4 NB = 25628.4284 1-4 EEL = 341327.5402 VDWAALS = 218387.9210 EELEC = -2802724.7187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 77479.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526805.1308 EKtot = 533294.5135 EPtot = -2060099.6443 BOND = 21973.8978 ANGLE = 58471.1700 DIHED = 77379.7666 1-4 NB = 25628.8707 1-4 EEL = 341038.4871 VDWAALS = 217466.6137 EELEC = -2802058.4501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 77480.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526796.8992 EKtot = 532949.3801 EPtot = -2059746.2793 BOND = 22022.0651 ANGLE = 58606.9660 DIHED = 77329.5738 1-4 NB = 25554.4236 1-4 EEL = 341356.7192 VDWAALS = 217624.1909 EELEC = -2802240.2179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 77481.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526796.5243 EKtot = 532497.0706 EPtot = -2059293.5949 BOND = 21966.4102 ANGLE = 58314.0860 DIHED = 77303.7103 1-4 NB = 25824.9632 1-4 EEL = 341617.9684 VDWAALS = 218154.3914 EELEC = -2802475.1243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 77482.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526793.4981 EKtot = 533293.4624 EPtot = -2060086.9605 BOND = 22151.3184 ANGLE = 58268.9126 DIHED = 77359.0270 1-4 NB = 25604.5190 1-4 EEL = 341091.6283 VDWAALS = 217509.5984 EELEC = -2802071.9643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 77483.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526795.3708 EKtot = 532668.8431 EPtot = -2059464.2139 BOND = 21841.2081 ANGLE = 58475.7683 DIHED = 77545.5659 1-4 NB = 25734.1586 1-4 EEL = 341335.9482 VDWAALS = 219129.3485 EELEC = -2803526.2115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 77484.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1526800.6201 EKtot = 534026.1910 EPtot = -2060826.8111 BOND = 21870.5796 ANGLE = 58390.3902 DIHED = 77157.9246 1-4 NB = 25780.7136 1-4 EEL = 341620.1140 VDWAALS = 216945.8359 EELEC = -2802592.3690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 77485.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526806.0588 EKtot = 533368.3868 EPtot = -2060174.4457 BOND = 21800.5657 ANGLE = 58498.0092 DIHED = 77369.7879 1-4 NB = 25709.1043 1-4 EEL = 341474.3669 VDWAALS = 216082.3316 EELEC = -2801108.6114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 77486.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526800.7291 EKtot = 532470.5196 EPtot = -2059271.2486 BOND = 22110.3092 ANGLE = 58315.3159 DIHED = 77345.0505 1-4 NB = 25539.2950 1-4 EEL = 341302.6717 VDWAALS = 217188.4885 EELEC = -2801072.3795 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 77487.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526801.5011 EKtot = 534056.8789 EPtot = -2060858.3800 BOND = 21948.3569 ANGLE = 58388.4413 DIHED = 77385.7480 1-4 NB = 25578.4627 1-4 EEL = 341600.3303 VDWAALS = 217804.9061 EELEC = -2803564.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 77488.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526803.7226 EKtot = 533093.0981 EPtot = -2059896.8208 BOND = 21981.1839 ANGLE = 58660.4487 DIHED = 77316.3729 1-4 NB = 25645.3593 1-4 EEL = 341333.4116 VDWAALS = 216639.8901 EELEC = -2801473.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 77489.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526796.9524 EKtot = 533349.9336 EPtot = -2060146.8860 BOND = 22237.5135 ANGLE = 58282.4584 DIHED = 77212.3890 1-4 NB = 25801.9399 1-4 EEL = 341705.3721 VDWAALS = 216934.9474 EELEC = -2802321.5062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 77490.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526790.9413 EKtot = 532727.5745 EPtot = -2059518.5158 BOND = 22487.5925 ANGLE = 58400.5614 DIHED = 77384.7918 1-4 NB = 25567.3403 1-4 EEL = 341322.5786 VDWAALS = 217220.2774 EELEC = -2801901.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 77491.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526806.1232 EKtot = 533064.1823 EPtot = -2059870.3055 BOND = 22003.2891 ANGLE = 58862.1188 DIHED = 77504.7312 1-4 NB = 25731.1958 1-4 EEL = 341318.3320 VDWAALS = 216912.6279 EELEC = -2802202.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 77492.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526807.0860 EKtot = 532683.0471 EPtot = -2059490.1332 BOND = 22119.7204 ANGLE = 58329.1099 DIHED = 77174.5363 1-4 NB = 25698.3503 1-4 EEL = 341253.9920 VDWAALS = 216437.2897 EELEC = -2800503.1318 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 77493.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526799.0401 EKtot = 532673.0538 EPtot = -2059472.0940 BOND = 22261.0431 ANGLE = 58567.9843 DIHED = 77261.4441 1-4 NB = 25600.2951 1-4 EEL = 341192.5012 VDWAALS = 218478.9143 EELEC = -2802834.2761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 77494.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526796.4801 EKtot = 533240.8725 EPtot = -2060037.3525 BOND = 22108.1680 ANGLE = 58818.2784 DIHED = 77347.3215 1-4 NB = 25660.3314 1-4 EEL = 341465.6850 VDWAALS = 218085.2596 EELEC = -2803522.3964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 77495.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526800.0456 EKtot = 532939.4164 EPtot = -2059739.4620 BOND = 22168.3258 ANGLE = 58501.6456 DIHED = 77535.2636 1-4 NB = 25633.2272 1-4 EEL = 341567.8427 VDWAALS = 217512.7107 EELEC = -2802658.4777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 77496.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526799.2732 EKtot = 532551.4044 EPtot = -2059350.6776 BOND = 22182.6832 ANGLE = 58642.2725 DIHED = 77326.3517 1-4 NB = 25714.7455 1-4 EEL = 341457.1614 VDWAALS = 217045.9796 EELEC = -2801719.8715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 77497.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1526803.2143 EKtot = 532379.1206 EPtot = -2059182.3350 BOND = 22187.0869 ANGLE = 58677.9689 DIHED = 77429.1526 1-4 NB = 25598.9362 1-4 EEL = 341187.6028 VDWAALS = 217683.0604 EELEC = -2801946.1428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 77498.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526796.9600 EKtot = 532658.0299 EPtot = -2059454.9899 BOND = 22187.9060 ANGLE = 58517.3305 DIHED = 77530.9412 1-4 NB = 25686.0028 1-4 EEL = 341261.5532 VDWAALS = 217945.4336 EELEC = -2802584.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 77499.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1526798.5859 EKtot = 532019.1672 EPtot = -2058817.7531 BOND = 22164.5250 ANGLE = 58505.1482 DIHED = 77484.5905 1-4 NB = 25786.9265 1-4 EEL = 341242.7953 VDWAALS = 217632.3368 EELEC = -2801634.0752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 77500.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526803.7334 EKtot = 533041.4544 EPtot = -2059845.1878 BOND = 22092.3365 ANGLE = 58540.5782 DIHED = 77427.5974 1-4 NB = 25717.2444 1-4 EEL = 341343.2931 VDWAALS = 217481.0584 EELEC = -2802447.2958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 77501.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526802.5112 EKtot = 532762.6765 EPtot = -2059565.1876 BOND = 22102.5095 ANGLE = 58495.2819 DIHED = 77372.3431 1-4 NB = 25748.3917 1-4 EEL = 341307.5421 VDWAALS = 217626.1455 EELEC = -2802217.4014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 77502.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526799.4111 EKtot = 532990.8006 EPtot = -2059790.2117 BOND = 22166.7685 ANGLE = 58557.5696 DIHED = 77514.8244 1-4 NB = 25711.8690 1-4 EEL = 341358.6306 VDWAALS = 217461.2230 EELEC = -2802561.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 77503.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526803.3058 EKtot = 533586.2169 EPtot = -2060389.5227 BOND = 22074.8031 ANGLE = 58811.5730 DIHED = 77322.5403 1-4 NB = 25655.3666 1-4 EEL = 341189.8806 VDWAALS = 217238.4591 EELEC = -2802682.1454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 77504.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526806.1648 EKtot = 534052.0749 EPtot = -2060858.2396 BOND = 21960.7459 ANGLE = 58147.2939 DIHED = 77140.7720 1-4 NB = 25692.8953 1-4 EEL = 341325.2495 VDWAALS = 218562.1971 EELEC = -2803687.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 77505.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526798.5494 EKtot = 532528.4201 EPtot = -2059326.9695 BOND = 22077.6748 ANGLE = 58057.0158 DIHED = 77319.7405 1-4 NB = 25734.9856 1-4 EEL = 341372.4172 VDWAALS = 215711.4833 EELEC = -2799600.2866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 77506.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526797.8948 EKtot = 532775.4400 EPtot = -2059573.3348 BOND = 22261.1924 ANGLE = 58382.3055 DIHED = 77439.6335 1-4 NB = 25643.8328 1-4 EEL = 341205.0183 VDWAALS = 217724.6868 EELEC = -2802230.0043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 77507.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526797.6929 EKtot = 533369.3875 EPtot = -2060167.0803 BOND = 22117.1875 ANGLE = 58330.2333 DIHED = 77312.0588 1-4 NB = 25558.4285 1-4 EEL = 341522.5577 VDWAALS = 217373.7355 EELEC = -2802381.2815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 77508.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526803.2799 EKtot = 533219.4216 EPtot = -2060022.7014 BOND = 21837.4191 ANGLE = 58420.1628 DIHED = 77310.9046 1-4 NB = 25888.5044 1-4 EEL = 341532.5844 VDWAALS = 217243.6384 EELEC = -2802255.9150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 77509.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526801.4193 EKtot = 532521.3723 EPtot = -2059322.7916 BOND = 22240.6347 ANGLE = 58298.5293 DIHED = 77459.5582 1-4 NB = 25644.9370 1-4 EEL = 341167.7378 VDWAALS = 216215.3579 EELEC = -2800349.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 77510.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526800.9990 EKtot = 533072.9149 EPtot = -2059873.9139 BOND = 21963.3629 ANGLE = 58686.4724 DIHED = 77585.9592 1-4 NB = 25677.1021 1-4 EEL = 341333.1639 VDWAALS = 216916.1951 EELEC = -2802036.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 77511.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526805.0510 EKtot = 532231.4894 EPtot = -2059036.5404 BOND = 21899.9434 ANGLE = 58882.2745 DIHED = 77355.8728 1-4 NB = 25654.9731 1-4 EEL = 341309.9016 VDWAALS = 216513.1395 EELEC = -2800652.6453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 77512.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526800.1224 EKtot = 532681.6444 EPtot = -2059481.7668 BOND = 22087.9266 ANGLE = 58783.8876 DIHED = 77442.3102 1-4 NB = 25666.9932 1-4 EEL = 341237.7770 VDWAALS = 216971.3788 EELEC = -2801672.0402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 77513.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526805.8093 EKtot = 533720.3989 EPtot = -2060526.2083 BOND = 22112.6342 ANGLE = 58328.8938 DIHED = 77605.4643 1-4 NB = 25790.8526 1-4 EEL = 341235.6667 VDWAALS = 217290.6500 EELEC = -2802890.3698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 77514.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526798.1326 EKtot = 532860.9648 EPtot = -2059659.0974 BOND = 22006.9890 ANGLE = 58626.0356 DIHED = 77449.6329 1-4 NB = 25651.5673 1-4 EEL = 341152.5014 VDWAALS = 216721.0920 EELEC = -2801266.9156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 77515.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526804.3517 EKtot = 533723.8260 EPtot = -2060528.1778 BOND = 22149.4089 ANGLE = 58436.7120 DIHED = 77325.6357 1-4 NB = 25612.8482 1-4 EEL = 341340.0497 VDWAALS = 217240.2505 EELEC = -2802633.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 77516.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526796.5221 EKtot = 532620.7747 EPtot = -2059417.2969 BOND = 22058.9044 ANGLE = 58603.7960 DIHED = 77329.7306 1-4 NB = 25706.5330 1-4 EEL = 341592.8186 VDWAALS = 216861.2410 EELEC = -2801570.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 77517.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526800.9629 EKtot = 532581.4853 EPtot = -2059382.4482 BOND = 22016.4939 ANGLE = 58589.2492 DIHED = 77374.6264 1-4 NB = 25767.2283 1-4 EEL = 341143.4166 VDWAALS = 216203.9868 EELEC = -2800477.4493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 77518.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526803.4327 EKtot = 532966.2958 EPtot = -2059769.7285 BOND = 22097.5278 ANGLE = 58332.1179 DIHED = 77507.9504 1-4 NB = 25802.4387 1-4 EEL = 341491.6173 VDWAALS = 217179.1689 EELEC = -2802180.5494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 77519.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526803.2907 EKtot = 532655.5004 EPtot = -2059458.7911 BOND = 22118.0784 ANGLE = 58378.9014 DIHED = 77406.2890 1-4 NB = 25908.5169 1-4 EEL = 341478.9982 VDWAALS = 216787.9421 EELEC = -2801537.5172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 77520.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526797.5612 EKtot = 532038.7931 EPtot = -2058836.3543 BOND = 21881.7694 ANGLE = 58572.3014 DIHED = 77417.7561 1-4 NB = 25761.7288 1-4 EEL = 341385.1712 VDWAALS = 217460.8409 EELEC = -2801315.9221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 77521.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526802.1969 EKtot = 532929.2577 EPtot = -2059731.4546 BOND = 21915.1553 ANGLE = 58666.3577 DIHED = 77388.2430 1-4 NB = 25740.0567 1-4 EEL = 341350.3192 VDWAALS = 216379.5187 EELEC = -2801171.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 77522.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526801.3863 EKtot = 532490.5952 EPtot = -2059291.9816 BOND = 22109.0392 ANGLE = 58498.5027 DIHED = 77451.7190 1-4 NB = 25620.3386 1-4 EEL = 341275.7858 VDWAALS = 217532.0718 EELEC = -2801779.4386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 77523.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526805.6472 EKtot = 532833.0756 EPtot = -2059638.7227 BOND = 22162.2463 ANGLE = 58308.5727 DIHED = 77400.3841 1-4 NB = 25611.3782 1-4 EEL = 340974.8993 VDWAALS = 217389.0347 EELEC = -2801485.2381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 77524.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526796.3854 EKtot = 533045.2729 EPtot = -2059841.6583 BOND = 22234.5216 ANGLE = 58366.9700 DIHED = 77487.0849 1-4 NB = 25554.8280 1-4 EEL = 341209.3896 VDWAALS = 217068.0960 EELEC = -2801762.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 77525.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526798.9754 EKtot = 532434.0805 EPtot = -2059233.0559 BOND = 22035.8578 ANGLE = 58458.4040 DIHED = 77444.1402 1-4 NB = 25756.7428 1-4 EEL = 341592.6799 VDWAALS = 216773.7258 EELEC = -2801294.6065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 77526.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526796.0419 EKtot = 532589.1179 EPtot = -2059385.1598 BOND = 22038.9348 ANGLE = 58444.9318 DIHED = 77499.1302 1-4 NB = 25793.4486 1-4 EEL = 341100.5466 VDWAALS = 216274.2481 EELEC = -2800536.3999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 77527.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526796.5467 EKtot = 532456.1318 EPtot = -2059252.6785 BOND = 21966.4182 ANGLE = 58515.5390 DIHED = 77435.0695 1-4 NB = 25671.0093 1-4 EEL = 341336.8891 VDWAALS = 216935.1554 EELEC = -2801112.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 77528.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526797.1961 EKtot = 532728.0446 EPtot = -2059525.2408 BOND = 22024.2471 ANGLE = 58454.6472 DIHED = 77348.3345 1-4 NB = 25548.8870 1-4 EEL = 341251.0276 VDWAALS = 217361.4664 EELEC = -2801513.8506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 77529.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526803.0215 EKtot = 533493.3359 EPtot = -2060296.3574 BOND = 22250.4147 ANGLE = 58314.7680 DIHED = 77304.6339 1-4 NB = 25608.5102 1-4 EEL = 341455.4084 VDWAALS = 217771.9834 EELEC = -2803002.0760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 77530.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526798.8119 EKtot = 532220.8647 EPtot = -2059019.6766 BOND = 22054.5828 ANGLE = 58423.2886 DIHED = 77422.0875 1-4 NB = 25599.6883 1-4 EEL = 341248.3534 VDWAALS = 216452.9108 EELEC = -2800220.5880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 77531.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526802.7687 EKtot = 533127.9940 EPtot = -2059930.7626 BOND = 22101.6824 ANGLE = 58496.1873 DIHED = 77385.5276 1-4 NB = 25624.1837 1-4 EEL = 341213.3070 VDWAALS = 218048.6141 EELEC = -2802800.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 77532.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526803.1761 EKtot = 533464.6666 EPtot = -2060267.8427 BOND = 21892.1996 ANGLE = 58681.4357 DIHED = 77433.4764 1-4 NB = 25674.6872 1-4 EEL = 341226.9035 VDWAALS = 217182.4043 EELEC = -2802358.9496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 77533.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526806.5707 EKtot = 533849.2318 EPtot = -2060655.8025 BOND = 21814.9632 ANGLE = 58444.8172 DIHED = 77324.6480 1-4 NB = 25693.2675 1-4 EEL = 341256.8686 VDWAALS = 218827.4566 EELEC = -2804017.8234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 77534.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526806.9145 EKtot = 532892.4385 EPtot = -2059699.3530 BOND = 22069.0692 ANGLE = 58366.9518 DIHED = 77619.1587 1-4 NB = 25617.0103 1-4 EEL = 341214.9044 VDWAALS = 217378.3900 EELEC = -2801964.8373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 77535.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526796.1411 EKtot = 532512.0893 EPtot = -2059308.2304 BOND = 22131.2255 ANGLE = 58585.8642 DIHED = 77455.9352 1-4 NB = 25728.1261 1-4 EEL = 341389.9992 VDWAALS = 218289.6254 EELEC = -2802889.0058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 77536.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526802.3386 EKtot = 533205.2179 EPtot = -2060007.5565 BOND = 22084.5975 ANGLE = 58716.9049 DIHED = 77601.4395 1-4 NB = 25540.4316 1-4 EEL = 340939.2061 VDWAALS = 217670.9446 EELEC = -2802561.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 77537.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526800.1447 EKtot = 532516.7359 EPtot = -2059316.8806 BOND = 22027.1273 ANGLE = 58323.3539 DIHED = 77524.3764 1-4 NB = 25749.7417 1-4 EEL = 341319.2297 VDWAALS = 217183.1187 EELEC = -2801443.8283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 77538.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526800.7309 EKtot = 532907.5206 EPtot = -2059708.2515 BOND = 22092.6235 ANGLE = 58453.8746 DIHED = 77198.4718 1-4 NB = 25857.7249 1-4 EEL = 341433.5279 VDWAALS = 217037.0450 EELEC = -2801781.5191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 77539.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526805.8283 EKtot = 533353.3159 EPtot = -2060159.1442 BOND = 22186.2707 ANGLE = 58341.7701 DIHED = 77590.4804 1-4 NB = 25703.5377 1-4 EEL = 341225.8036 VDWAALS = 216935.2264 EELEC = -2802142.2331 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 77540.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526807.1325 EKtot = 533516.2429 EPtot = -2060323.3754 BOND = 21999.6134 ANGLE = 58496.7050 DIHED = 77568.1204 1-4 NB = 25782.3849 1-4 EEL = 341239.3958 VDWAALS = 218522.3545 EELEC = -2803931.9495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 77541.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1526795.8453 EKtot = 532578.0805 EPtot = -2059373.9258 BOND = 22072.0177 ANGLE = 58896.2453 DIHED = 77389.0239 1-4 NB = 25649.2809 1-4 EEL = 341210.7648 VDWAALS = 216841.0254 EELEC = -2801432.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 77542.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526802.3009 EKtot = 533852.3197 EPtot = -2060654.6206 BOND = 21826.0303 ANGLE = 58285.7622 DIHED = 77588.6775 1-4 NB = 25591.8932 1-4 EEL = 341235.0311 VDWAALS = 217470.6548 EELEC = -2802652.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 77543.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526792.5847 EKtot = 532996.5694 EPtot = -2059789.1541 BOND = 22112.2492 ANGLE = 58527.7553 DIHED = 77331.8967 1-4 NB = 25607.2948 1-4 EEL = 341266.5276 VDWAALS = 216150.3126 EELEC = -2800785.1902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 77544.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526795.3011 EKtot = 532704.8586 EPtot = -2059500.1596 BOND = 22030.4431 ANGLE = 58692.9371 DIHED = 77610.2404 1-4 NB = 25631.5526 1-4 EEL = 341019.1892 VDWAALS = 216699.2311 EELEC = -2801183.7531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 77545.000 TEMP(K) = 349.15 PRESS = 0.0 Etot = -1526804.9718 EKtot = 534103.4218 EPtot = -2060908.3936 BOND = 22104.0317 ANGLE = 58125.1222 DIHED = 77327.5014 1-4 NB = 25714.8531 1-4 EEL = 341448.0491 VDWAALS = 217213.8856 EELEC = -2802841.8369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 77546.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526799.8710 EKtot = 532399.4431 EPtot = -2059199.3141 BOND = 21961.3786 ANGLE = 58866.0832 DIHED = 77552.3068 1-4 NB = 25557.9365 1-4 EEL = 341263.2790 VDWAALS = 217463.9337 EELEC = -2801864.2321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 77547.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526797.6616 EKtot = 532527.4827 EPtot = -2059325.1443 BOND = 22191.5481 ANGLE = 58542.5751 DIHED = 77377.1957 1-4 NB = 25606.1448 1-4 EEL = 340961.6003 VDWAALS = 217992.6918 EELEC = -2801996.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 77548.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526804.6431 EKtot = 533183.1181 EPtot = -2059987.7613 BOND = 22005.0986 ANGLE = 58648.0303 DIHED = 77561.0874 1-4 NB = 25686.0406 1-4 EEL = 340939.7384 VDWAALS = 217673.6948 EELEC = -2802501.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 77549.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526800.9510 EKtot = 533080.6952 EPtot = -2059881.6463 BOND = 22212.2121 ANGLE = 58401.7031 DIHED = 77416.5696 1-4 NB = 25707.5099 1-4 EEL = 341359.6177 VDWAALS = 217373.6898 EELEC = -2802352.9486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 77550.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1526794.6940 EKtot = 531848.3010 EPtot = -2058642.9951 BOND = 22248.2830 ANGLE = 58824.6293 DIHED = 77527.5928 1-4 NB = 25594.0855 1-4 EEL = 341047.4970 VDWAALS = 214811.0076 EELEC = -2798696.0903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 77551.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526791.6362 EKtot = 532186.2383 EPtot = -2058977.8745 BOND = 22211.5243 ANGLE = 58629.6681 DIHED = 77424.8519 1-4 NB = 25632.3531 1-4 EEL = 341338.0877 VDWAALS = 217928.2592 EELEC = -2802142.6188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 77552.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526791.7228 EKtot = 532465.8958 EPtot = -2059257.6186 BOND = 22125.5336 ANGLE = 58512.6962 DIHED = 77356.8005 1-4 NB = 25607.0881 1-4 EEL = 341088.6156 VDWAALS = 218269.2209 EELEC = -2802217.5736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 77553.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526800.9451 EKtot = 533897.3327 EPtot = -2060698.2778 BOND = 22050.1361 ANGLE = 58514.2187 DIHED = 77523.2694 1-4 NB = 25625.4416 1-4 EEL = 341342.0338 VDWAALS = 218308.1700 EELEC = -2804061.5473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 77554.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526802.3083 EKtot = 533239.2528 EPtot = -2060041.5612 BOND = 22013.3498 ANGLE = 58352.8950 DIHED = 77476.2505 1-4 NB = 25611.8601 1-4 EEL = 341385.3686 VDWAALS = 217185.9632 EELEC = -2802067.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 77555.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526794.4110 EKtot = 532325.6920 EPtot = -2059120.1030 BOND = 22181.6757 ANGLE = 58689.9809 DIHED = 77366.2256 1-4 NB = 25628.9542 1-4 EEL = 341302.4505 VDWAALS = 217050.6719 EELEC = -2801340.0617 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 77556.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526800.4702 EKtot = 533494.1816 EPtot = -2060294.6518 BOND = 22030.1066 ANGLE = 58678.1513 DIHED = 77387.8145 1-4 NB = 25644.2168 1-4 EEL = 341398.7117 VDWAALS = 218022.4682 EELEC = -2803456.1210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 77557.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526799.4275 EKtot = 533899.3534 EPtot = -2060698.7809 BOND = 21932.1824 ANGLE = 58874.9869 DIHED = 77429.0417 1-4 NB = 25559.6443 1-4 EEL = 341111.5188 VDWAALS = 218054.9048 EELEC = -2803661.0597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 77558.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526798.5399 EKtot = 533091.2937 EPtot = -2059889.8336 BOND = 22023.8618 ANGLE = 58766.8571 DIHED = 77403.5179 1-4 NB = 25809.1292 1-4 EEL = 341430.1198 VDWAALS = 216435.8821 EELEC = -2801759.2015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 77559.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526799.3119 EKtot = 532912.6629 EPtot = -2059711.9748 BOND = 22018.1497 ANGLE = 58608.2923 DIHED = 77543.3813 1-4 NB = 25625.5358 1-4 EEL = 341394.2331 VDWAALS = 217314.9663 EELEC = -2802216.5333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 77560.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1526792.8357 EKtot = 532421.7492 EPtot = -2059214.5849 BOND = 22088.4931 ANGLE = 58597.3909 DIHED = 77417.1386 1-4 NB = 25682.3040 1-4 EEL = 341461.9118 VDWAALS = 219269.6805 EELEC = -2803731.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 77561.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526795.1561 EKtot = 532808.9291 EPtot = -2059604.0852 BOND = 21928.8959 ANGLE = 58903.9029 DIHED = 77354.6057 1-4 NB = 25691.3242 1-4 EEL = 341325.4759 VDWAALS = 216843.7602 EELEC = -2801652.0501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 77562.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526797.1893 EKtot = 532495.8210 EPtot = -2059293.0103 BOND = 21899.7959 ANGLE = 58886.7073 DIHED = 77494.0819 1-4 NB = 25744.3375 1-4 EEL = 341296.8196 VDWAALS = 217980.2820 EELEC = -2802595.0346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 77563.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526795.0778 EKtot = 533018.1292 EPtot = -2059813.2071 BOND = 22255.6568 ANGLE = 58869.1705 DIHED = 77368.7765 1-4 NB = 25725.2571 1-4 EEL = 341224.9423 VDWAALS = 218295.7376 EELEC = -2803552.7478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 77564.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526792.5572 EKtot = 532650.4339 EPtot = -2059442.9911 BOND = 22177.3711 ANGLE = 58921.0623 DIHED = 77522.6453 1-4 NB = 25633.8616 1-4 EEL = 341111.0488 VDWAALS = 216534.2379 EELEC = -2801343.2181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 77565.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526793.6316 EKtot = 532154.9613 EPtot = -2058948.5929 BOND = 22159.2607 ANGLE = 58727.3624 DIHED = 77320.6524 1-4 NB = 25742.9604 1-4 EEL = 341244.7042 VDWAALS = 218193.2566 EELEC = -2802336.7895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 77566.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526793.4489 EKtot = 533199.5814 EPtot = -2059993.0303 BOND = 22051.5885 ANGLE = 58755.3458 DIHED = 77364.4050 1-4 NB = 25645.3971 1-4 EEL = 341392.9487 VDWAALS = 216189.9826 EELEC = -2801392.6979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 77567.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526795.4824 EKtot = 532856.6904 EPtot = -2059652.1728 BOND = 22120.7432 ANGLE = 58589.5012 DIHED = 77506.7141 1-4 NB = 25561.5317 1-4 EEL = 341641.0059 VDWAALS = 217991.5419 EELEC = -2803063.2107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 77568.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526799.5931 EKtot = 532594.5715 EPtot = -2059394.1646 BOND = 21995.3865 ANGLE = 58861.8044 DIHED = 77685.1590 1-4 NB = 25555.0342 1-4 EEL = 341254.0161 VDWAALS = 216787.4886 EELEC = -2801533.0534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 77569.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526803.7217 EKtot = 533370.6299 EPtot = -2060174.3516 BOND = 22152.8163 ANGLE = 58252.7819 DIHED = 77526.9000 1-4 NB = 25640.5920 1-4 EEL = 341246.1013 VDWAALS = 216967.8649 EELEC = -2801961.4079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 77570.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526801.4450 EKtot = 533488.6831 EPtot = -2060290.1281 BOND = 22037.6171 ANGLE = 58760.4824 DIHED = 77436.8694 1-4 NB = 25689.7262 1-4 EEL = 341408.5899 VDWAALS = 215589.1187 EELEC = -2801212.5319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 77571.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526800.4574 EKtot = 533052.9497 EPtot = -2059853.4071 BOND = 22112.1670 ANGLE = 58561.3331 DIHED = 77471.7391 1-4 NB = 25664.4373 1-4 EEL = 341303.0690 VDWAALS = 217126.6851 EELEC = -2802092.8378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 77572.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526794.9411 EKtot = 532181.1004 EPtot = -2058976.0415 BOND = 22235.3650 ANGLE = 58628.4251 DIHED = 77452.8241 1-4 NB = 25770.9695 1-4 EEL = 341518.4446 VDWAALS = 218106.7195 EELEC = -2802688.7893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 77573.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526793.6736 EKtot = 532217.0880 EPtot = -2059010.7615 BOND = 22378.1824 ANGLE = 58924.7028 DIHED = 77440.2665 1-4 NB = 25514.9896 1-4 EEL = 341145.3377 VDWAALS = 216714.0767 EELEC = -2801128.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 77574.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526797.8428 EKtot = 532835.4697 EPtot = -2059633.3124 BOND = 21999.6572 ANGLE = 58605.4749 DIHED = 77497.7065 1-4 NB = 25666.4337 1-4 EEL = 341030.3281 VDWAALS = 218490.5544 EELEC = -2802923.4672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 77575.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526795.9477 EKtot = 532926.9926 EPtot = -2059722.9403 BOND = 22248.3935 ANGLE = 58731.5817 DIHED = 77346.4047 1-4 NB = 25653.4084 1-4 EEL = 341234.8866 VDWAALS = 217862.1767 EELEC = -2802799.7919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 77576.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526792.4797 EKtot = 532921.4823 EPtot = -2059713.9620 BOND = 22107.8236 ANGLE = 58776.5120 DIHED = 77358.8334 1-4 NB = 25659.2010 1-4 EEL = 341305.7795 VDWAALS = 217214.6848 EELEC = -2802136.7963 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 77577.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526792.3422 EKtot = 533390.5451 EPtot = -2060182.8873 BOND = 21957.6154 ANGLE = 59158.4785 DIHED = 77557.6957 1-4 NB = 25596.2474 1-4 EEL = 341075.5249 VDWAALS = 216925.8858 EELEC = -2802454.3349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 77578.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526799.1808 EKtot = 533450.6839 EPtot = -2060249.8647 BOND = 22042.4517 ANGLE = 58834.8385 DIHED = 77504.2239 1-4 NB = 25695.9057 1-4 EEL = 341336.7851 VDWAALS = 216776.8484 EELEC = -2802440.9179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 77579.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526796.9455 EKtot = 533035.1231 EPtot = -2059832.0686 BOND = 22179.5508 ANGLE = 58756.9515 DIHED = 77374.3576 1-4 NB = 25666.2147 1-4 EEL = 341470.4192 VDWAALS = 217054.3758 EELEC = -2802333.9381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 77580.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526791.9547 EKtot = 532187.6731 EPtot = -2058979.6277 BOND = 22069.0444 ANGLE = 58938.5574 DIHED = 77601.6499 1-4 NB = 25644.5528 1-4 EEL = 341116.8207 VDWAALS = 217433.5546 EELEC = -2801783.8076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 77581.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526798.6996 EKtot = 532905.1046 EPtot = -2059703.8042 BOND = 22299.1385 ANGLE = 58634.2647 DIHED = 77360.6581 1-4 NB = 25503.4475 1-4 EEL = 341330.7939 VDWAALS = 216989.7248 EELEC = -2801821.8317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 77582.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526795.9349 EKtot = 533331.0756 EPtot = -2060127.0105 BOND = 22160.0838 ANGLE = 58548.9222 DIHED = 77333.1819 1-4 NB = 25794.1968 1-4 EEL = 341722.4019 VDWAALS = 215991.5826 EELEC = -2801677.3796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 77583.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526794.9693 EKtot = 532707.1681 EPtot = -2059502.1374 BOND = 21960.7998 ANGLE = 58658.3078 DIHED = 77366.7739 1-4 NB = 25622.8546 1-4 EEL = 341329.3916 VDWAALS = 218503.5066 EELEC = -2802943.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4943E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 77584.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526799.5518 EKtot = 533600.9242 EPtot = -2060400.4760 BOND = 22052.1896 ANGLE = 58274.9975 DIHED = 77407.6587 1-4 NB = 25843.8359 1-4 EEL = 341298.7951 VDWAALS = 218318.6136 EELEC = -2803596.5664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 77585.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526800.4348 EKtot = 533226.4152 EPtot = -2060026.8500 BOND = 22072.8764 ANGLE = 58604.8015 DIHED = 77541.6055 1-4 NB = 25702.0485 1-4 EEL = 341355.4024 VDWAALS = 218895.1914 EELEC = -2804198.7756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 77586.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526793.0999 EKtot = 532893.2005 EPtot = -2059686.3003 BOND = 22080.6072 ANGLE = 58593.0093 DIHED = 77474.3560 1-4 NB = 25591.5998 1-4 EEL = 341339.3584 VDWAALS = 216400.0086 EELEC = -2801165.2396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 77587.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526794.5715 EKtot = 532865.4058 EPtot = -2059659.9773 BOND = 22219.7349 ANGLE = 58694.7581 DIHED = 77437.8340 1-4 NB = 25619.7841 1-4 EEL = 341209.5079 VDWAALS = 217288.0041 EELEC = -2802129.6003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 77588.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526798.5670 EKtot = 533265.6065 EPtot = -2060064.1735 BOND = 22276.7564 ANGLE = 58152.3753 DIHED = 77480.2850 1-4 NB = 25586.0385 1-4 EEL = 341319.8047 VDWAALS = 216368.7158 EELEC = -2801248.1490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 77589.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526794.0608 EKtot = 533273.0456 EPtot = -2060067.1065 BOND = 22200.8260 ANGLE = 58436.1348 DIHED = 77573.5968 1-4 NB = 25641.9158 1-4 EEL = 341452.8258 VDWAALS = 217101.7802 EELEC = -2802474.1859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 77590.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526796.9424 EKtot = 532752.1951 EPtot = -2059549.1375 BOND = 22001.8216 ANGLE = 58601.5757 DIHED = 77428.5263 1-4 NB = 25730.6367 1-4 EEL = 341479.7222 VDWAALS = 217802.2961 EELEC = -2802593.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 77591.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526791.5670 EKtot = 533807.8125 EPtot = -2060599.3795 BOND = 22230.0716 ANGLE = 58709.7031 DIHED = 77517.5236 1-4 NB = 25601.9798 1-4 EEL = 341177.9133 VDWAALS = 217675.2246 EELEC = -2803511.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 77592.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526798.6885 EKtot = 532819.4046 EPtot = -2059618.0931 BOND = 22118.2542 ANGLE = 58786.3974 DIHED = 77519.2833 1-4 NB = 25613.9441 1-4 EEL = 341214.8253 VDWAALS = 217692.6766 EELEC = -2802563.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 77593.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526803.8209 EKtot = 532862.3665 EPtot = -2059666.1874 BOND = 21962.6014 ANGLE = 58430.8955 DIHED = 77516.3848 1-4 NB = 25736.1075 1-4 EEL = 341547.9529 VDWAALS = 216878.0325 EELEC = -2801738.1621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 77594.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526801.6473 EKtot = 532877.0036 EPtot = -2059678.6509 BOND = 22280.1431 ANGLE = 58479.3449 DIHED = 77415.0915 1-4 NB = 25700.5111 1-4 EEL = 341157.7898 VDWAALS = 216229.2943 EELEC = -2800940.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 77595.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526800.2221 EKtot = 532662.5247 EPtot = -2059462.7468 BOND = 21979.9095 ANGLE = 58679.6788 DIHED = 77617.4138 1-4 NB = 25771.7004 1-4 EEL = 341188.7044 VDWAALS = 216979.8271 EELEC = -2801679.9807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 77596.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526802.6226 EKtot = 533807.0631 EPtot = -2060609.6857 BOND = 22183.3223 ANGLE = 58271.2748 DIHED = 77413.8752 1-4 NB = 25526.1558 1-4 EEL = 341227.1368 VDWAALS = 216834.6078 EELEC = -2802066.0585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 77597.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526798.2461 EKtot = 532938.0802 EPtot = -2059736.3264 BOND = 22097.0566 ANGLE = 58543.0396 DIHED = 77342.0061 1-4 NB = 25734.8659 1-4 EEL = 341173.1870 VDWAALS = 217062.5015 EELEC = -2801688.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 77598.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526795.6377 EKtot = 533503.4046 EPtot = -2060299.0423 BOND = 22110.3915 ANGLE = 58703.8670 DIHED = 77353.9709 1-4 NB = 25704.0554 1-4 EEL = 341202.8226 VDWAALS = 217354.4851 EELEC = -2802728.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 77599.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526798.6533 EKtot = 533633.8983 EPtot = -2060432.5517 BOND = 21944.1137 ANGLE = 58389.0783 DIHED = 77424.3528 1-4 NB = 25699.7072 1-4 EEL = 341315.4417 VDWAALS = 217520.6902 EELEC = -2802725.9355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 77600.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526791.8078 EKtot = 532407.2926 EPtot = -2059199.1004 BOND = 22335.9417 ANGLE = 58726.3456 DIHED = 77520.3886 1-4 NB = 25562.7566 1-4 EEL = 341136.2488 VDWAALS = 216231.2403 EELEC = -2800712.0220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 77600.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526804.4418 EKtot = 532978.9441 EPtot = -2059783.3860 BOND = 22058.7245 ANGLE = 58496.8896 DIHED = 77391.9109 1-4 NB = 25670.3727 1-4 EEL = 341229.9782 VDWAALS = 217180.3872 EELEC = -2801811.6491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 77600.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 5.4511 EKtot = 476.0105 EPtot = 477.6329 BOND = 126.9658 ANGLE = 200.6486 DIHED = 103.9912 1-4 NB = 76.4337 1-4 EEL = 179.8942 VDWAALS = 733.7939 EELEC = 944.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.3556 Ewald error estimate: 0.1962E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11854.66 25.75 | Nonbond 32071.46 69.67 | Bond 11.63 0.03 | Angle 94.77 0.21 | Dihedral 387.09 0.84 | Shake 830.31 1.80 | RunMD 783.67 1.70 | Other 0.59 0.00 | ------------------------------ | Total 46034.17 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4373.10 9.50 | Build List 1484.67 3.23 | --------------------------------- | Total 5857.76 12.72 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16462.81 35.76 | Exclude Masked 448.68 0.97 | Other 1474.28 3.20 | --------------------------------- | Total 18385.77 39.94 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 517.04 1.12 | Grid Charges 543.04 1.18 | Scalar Sum 1976.44 4.29 | Gradient Sum 824.90 1.79 | FFT 3731.66 8.11 | --------------------------------- | Total 7593.09 16.49 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.07 0.48 | Image Reassign 14.62 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.46 0.51 | Master Setup CPU time: 5.91 seconds | Master NonSetup CPU time: 47971.14 seconds | Master Total CPU time: 47977.05 seconds 13.33 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 48084 seconds | Master Total wall time: 48091 seconds 13.36 hours