------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 06/01/2008 at 19:16:23 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 128_1XCK_hepta_MGATP_prod14.out | INPCRD: 128_1XCK_hepta_MGATP_prod13.rst | PARM: 1XCK_hept_MGATP_sol.prmtop | RESTRT: 128_1XCK_hepta_MGATP_prod14.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 128_1XCK_hepta_MGATP_prod14.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, ioutfm = 1, nstlim = 1000000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 10000, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_EFS | DIRFRC_NOVEC | MPI | SLOW_NONBLOCKING_MPI | PUBFFT | FFTLOADBAL_2PROC | BINTRAJ | Largest sphere to fit in unit cell has radius = 64.710 | New format PARM file being parsed. | Version = 1.000 Date = 05/19/08 Time = 13:14:30 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 307984 NTYPES = 20 NBONH = 280768 MBONA = 27419 NTHETH = 63805 MTHETA = 37079 NPHIH = 119161 MPHIA = 86989 NHPARM = 0 NPARM = 0 NNB = 641062 NRES = 87959 NBONA = 27419 NTHETA = 37079 NPHIA = 86989 NUMBND = 54 NUMANG = 108 NPTRA = 66 NATYP = 38 NPHB = 1 IFBOX = 2 NMXRS = 43 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 23 23 23 | Direct force subcell size = 6.8916 6.8916 6.8916 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 = 10000 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 = 1000000, 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 = 158.507 Box Y = 158.507 Box Z = 158.507 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 160 NFFT2 = 160 NFFT3 = 160 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 = 15300.000 ps Number of triangulated 3-point waters found: 84277 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 9703586 | Integers 11357150 | Nonbonded Pairs Initial Allocation: 940312 | 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 = 0.9007E-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) = 15301.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -703176.4598 EKtot = 193084.1371 EPtot = -896260.5970 BOND = 9981.0158 ANGLE = 26172.8764 DIHED = 38075.9739 1-4 NB = 12627.3975 1-4 EEL = 163339.7616 VDWAALS = 88196.1706 EELEC = -1234653.7927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8313E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 15302.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703179.1151 EKtot = 193283.9455 EPtot = -896463.0605 BOND = 9866.4065 ANGLE = 26183.4321 DIHED = 38052.5544 1-4 NB = 12621.8872 1-4 EEL = 163290.5551 VDWAALS = 88189.4397 EELEC = -1234667.3355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 15303.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703175.5558 EKtot = 193526.1948 EPtot = -896701.7506 BOND = 10094.9021 ANGLE = 26352.7766 DIHED = 38123.2591 1-4 NB = 12674.2246 1-4 EEL = 163147.8856 VDWAALS = 87779.7484 EELEC = -1234874.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 15304.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703180.9235 EKtot = 193563.6751 EPtot = -896744.5986 BOND = 10030.1675 ANGLE = 26186.7426 DIHED = 38091.5561 1-4 NB = 12698.6953 1-4 EEL = 163182.3872 VDWAALS = 87800.2668 EELEC = -1234734.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 15305.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703187.1460 EKtot = 193931.9475 EPtot = -897119.0934 BOND = 9837.5912 ANGLE = 26326.3560 DIHED = 38083.8692 1-4 NB = 12701.1226 1-4 EEL = 163112.3569 VDWAALS = 87694.6054 EELEC = -1234874.9947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 15306.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703179.9024 EKtot = 193833.7777 EPtot = -897013.6801 BOND = 10041.8559 ANGLE = 26308.4907 DIHED = 38067.7302 1-4 NB = 12651.5542 1-4 EEL = 163279.5531 VDWAALS = 88392.1463 EELEC = -1235755.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 15307.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703182.4044 EKtot = 194048.3476 EPtot = -897230.7520 BOND = 9986.5075 ANGLE = 26311.2592 DIHED = 38022.8568 1-4 NB = 12686.2115 1-4 EEL = 163252.3663 VDWAALS = 88338.9931 EELEC = -1235828.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 15308.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703181.2390 EKtot = 193552.6250 EPtot = -896733.8640 BOND = 9898.4725 ANGLE = 26550.5397 DIHED = 38031.7225 1-4 NB = 12672.0779 1-4 EEL = 163203.7684 VDWAALS = 87739.8894 EELEC = -1234830.3343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 15309.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703183.5739 EKtot = 193737.4059 EPtot = -896920.9798 BOND = 10104.6276 ANGLE = 26072.0093 DIHED = 38140.0057 1-4 NB = 12580.5591 1-4 EEL = 163274.9683 VDWAALS = 88151.3601 EELEC = -1235244.5099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 15310.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -703181.9984 EKtot = 193357.5537 EPtot = -896539.5521 BOND = 9870.4328 ANGLE = 26470.9303 DIHED = 37850.4366 1-4 NB = 12777.9951 1-4 EEL = 163104.3987 VDWAALS = 88397.1471 EELEC = -1235010.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 15311.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -703177.5782 EKtot = 192982.2140 EPtot = -896159.7922 BOND = 10049.2682 ANGLE = 26348.0866 DIHED = 37931.6236 1-4 NB = 12681.1086 1-4 EEL = 163136.7616 VDWAALS = 88206.1936 EELEC = -1234512.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 15312.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -703185.5250 EKtot = 194005.4172 EPtot = -897190.9422 BOND = 10022.5270 ANGLE = 26138.3039 DIHED = 38058.7074 1-4 NB = 12666.9076 1-4 EEL = 163178.2964 VDWAALS = 88107.3878 EELEC = -1235363.0724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8421E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 15313.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703184.3798 EKtot = 193458.3208 EPtot = -896642.7005 BOND = 9986.0347 ANGLE = 26378.1765 DIHED = 38102.7709 1-4 NB = 12623.9272 1-4 EEL = 163368.0176 VDWAALS = 88028.4963 EELEC = -1235130.1237 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 15314.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703182.6837 EKtot = 193818.9764 EPtot = -897001.6601 BOND = 10065.2893 ANGLE = 26076.5866 DIHED = 38059.8366 1-4 NB = 12677.6071 1-4 EEL = 163336.2151 VDWAALS = 87469.4314 EELEC = -1234686.6262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 15315.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -703185.2195 EKtot = 194023.7760 EPtot = -897208.9955 BOND = 9828.2766 ANGLE = 26286.6508 DIHED = 37954.1604 1-4 NB = 12655.9722 1-4 EEL = 163144.1675 VDWAALS = 87744.8192 EELEC = -1234823.0422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 15316.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703183.1256 EKtot = 193548.8454 EPtot = -896731.9710 BOND = 9990.4465 ANGLE = 26464.5962 DIHED = 38046.8974 1-4 NB = 12559.5749 1-4 EEL = 163113.5787 VDWAALS = 88159.0215 EELEC = -1235066.0863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 15317.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703182.6389 EKtot = 193726.8890 EPtot = -896909.5279 BOND = 9905.5288 ANGLE = 26197.4165 DIHED = 38115.5962 1-4 NB = 12589.6379 1-4 EEL = 163041.8671 VDWAALS = 87976.2897 EELEC = -1234735.8641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 15318.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703185.4264 EKtot = 193891.4525 EPtot = -897076.8790 BOND = 9815.2557 ANGLE = 26135.4992 DIHED = 38017.8064 1-4 NB = 12599.3668 1-4 EEL = 163281.1567 VDWAALS = 88265.6063 EELEC = -1235191.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 15319.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703177.9919 EKtot = 193469.5957 EPtot = -896647.5877 BOND = 10026.5221 ANGLE = 26121.0492 DIHED = 38088.0768 1-4 NB = 12656.7989 1-4 EEL = 163325.8539 VDWAALS = 88415.3085 EELEC = -1235281.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 15320.000 TEMP(K) = 302.15 PRESS = 0.0 Etot = -703177.8739 EKtot = 193091.5829 EPtot = -896269.4568 BOND = 10002.8052 ANGLE = 26319.6025 DIHED = 38123.7058 1-4 NB = 12758.9358 1-4 EEL = 163258.1129 VDWAALS = 88453.3801 EELEC = -1235185.9990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 15321.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703185.5505 EKtot = 193725.2773 EPtot = -896910.8279 BOND = 9980.1207 ANGLE = 26211.1689 DIHED = 37990.8795 1-4 NB = 12596.2720 1-4 EEL = 163470.3136 VDWAALS = 88465.8884 EELEC = -1235625.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 15322.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -703180.0202 EKtot = 193000.1107 EPtot = -896180.1308 BOND = 10027.2088 ANGLE = 26206.0910 DIHED = 38041.4949 1-4 NB = 12742.2219 1-4 EEL = 163220.6288 VDWAALS = 87976.6523 EELEC = -1234394.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 15323.000 TEMP(K) = 301.97 PRESS = 0.0 Etot = -703177.8563 EKtot = 192975.2786 EPtot = -896153.1349 BOND = 9872.3365 ANGLE = 26431.8161 DIHED = 37887.7378 1-4 NB = 12668.4877 1-4 EEL = 163305.6852 VDWAALS = 88703.9463 EELEC = -1235023.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 15324.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703181.8892 EKtot = 193691.3712 EPtot = -896873.2604 BOND = 9842.1658 ANGLE = 26321.8998 DIHED = 38063.9298 1-4 NB = 12668.4747 1-4 EEL = 163290.5026 VDWAALS = 88016.0114 EELEC = -1235076.2445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 15325.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703181.2878 EKtot = 193347.0961 EPtot = -896528.3839 BOND = 10007.4800 ANGLE = 26419.7406 DIHED = 37945.9563 1-4 NB = 12606.4124 1-4 EEL = 163122.5689 VDWAALS = 88369.0918 EELEC = -1234999.6340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 15326.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703178.0683 EKtot = 193432.0487 EPtot = -896610.1170 BOND = 9953.3889 ANGLE = 26196.7892 DIHED = 38035.6728 1-4 NB = 12683.1026 1-4 EEL = 163105.3437 VDWAALS = 88188.9003 EELEC = -1234773.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 15327.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703179.4870 EKtot = 193792.5484 EPtot = -896972.0354 BOND = 9843.7089 ANGLE = 26207.4887 DIHED = 37898.3841 1-4 NB = 12627.0981 1-4 EEL = 163356.4720 VDWAALS = 87086.0154 EELEC = -1233991.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 15328.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703183.5758 EKtot = 193663.2666 EPtot = -896846.8424 BOND = 9887.1319 ANGLE = 26147.2712 DIHED = 37856.6904 1-4 NB = 12668.0446 1-4 EEL = 163293.8292 VDWAALS = 87860.8937 EELEC = -1234560.7033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 15329.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703181.6843 EKtot = 193304.8608 EPtot = -896486.5451 BOND = 9788.5754 ANGLE = 26294.8217 DIHED = 38095.1305 1-4 NB = 12641.9190 1-4 EEL = 163299.3176 VDWAALS = 88505.2413 EELEC = -1235111.5505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 15330.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703186.7349 EKtot = 193814.4754 EPtot = -897001.2103 BOND = 9809.4084 ANGLE = 26115.8199 DIHED = 37985.9584 1-4 NB = 12634.7332 1-4 EEL = 163171.1951 VDWAALS = 87875.0079 EELEC = -1234593.3333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 15331.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703185.0151 EKtot = 193484.4231 EPtot = -896669.4381 BOND = 10016.1540 ANGLE = 26146.9995 DIHED = 38082.0652 1-4 NB = 12590.0792 1-4 EEL = 163053.6423 VDWAALS = 88104.8104 EELEC = -1234663.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 15332.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -703183.4565 EKtot = 193071.9515 EPtot = -896255.4080 BOND = 9992.6937 ANGLE = 26201.5018 DIHED = 37984.6842 1-4 NB = 12639.0257 1-4 EEL = 163077.5187 VDWAALS = 88378.6291 EELEC = -1234529.4612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 15333.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703186.6388 EKtot = 193891.0627 EPtot = -897077.7015 BOND = 9914.7964 ANGLE = 25955.3118 DIHED = 38133.0891 1-4 NB = 12696.7139 1-4 EEL = 163215.2566 VDWAALS = 88485.3280 EELEC = -1235478.1973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 15334.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703180.4520 EKtot = 193474.9496 EPtot = -896655.4016 BOND = 9890.2097 ANGLE = 26189.3623 DIHED = 37990.5784 1-4 NB = 12590.4774 1-4 EEL = 163074.7678 VDWAALS = 88641.8269 EELEC = -1235032.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 15335.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -703181.3647 EKtot = 193921.8527 EPtot = -897103.2174 BOND = 10003.3296 ANGLE = 26465.7375 DIHED = 38082.8163 1-4 NB = 12589.0761 1-4 EEL = 163207.7832 VDWAALS = 88124.2874 EELEC = -1235576.2475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 15336.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703177.7463 EKtot = 193793.0938 EPtot = -896970.8401 BOND = 10044.1297 ANGLE = 26439.4518 DIHED = 37945.5820 1-4 NB = 12593.7392 1-4 EEL = 162913.7489 VDWAALS = 88458.0638 EELEC = -1235365.5554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 15337.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703177.1676 EKtot = 193412.3888 EPtot = -896589.5563 BOND = 10022.0590 ANGLE = 26145.6963 DIHED = 38103.1575 1-4 NB = 12669.3553 1-4 EEL = 163360.1525 VDWAALS = 88628.0715 EELEC = -1235518.0484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8159E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 15338.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703179.9711 EKtot = 193498.5409 EPtot = -896678.5120 BOND = 9771.5072 ANGLE = 26412.2224 DIHED = 38029.4816 1-4 NB = 12764.7385 1-4 EEL = 163340.2153 VDWAALS = 87532.1976 EELEC = -1234528.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 15339.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -703178.2021 EKtot = 193340.5935 EPtot = -896518.7956 BOND = 10058.8663 ANGLE = 26371.3865 DIHED = 37989.9448 1-4 NB = 12683.5498 1-4 EEL = 163150.6107 VDWAALS = 88399.6109 EELEC = -1235172.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 15340.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703180.8758 EKtot = 193508.6001 EPtot = -896689.4759 BOND = 9960.6216 ANGLE = 26370.7280 DIHED = 37908.2986 1-4 NB = 12650.5834 1-4 EEL = 163247.6707 VDWAALS = 88741.9208 EELEC = -1235569.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 15341.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703183.1789 EKtot = 193901.2124 EPtot = -897084.3914 BOND = 9892.2535 ANGLE = 26013.5523 DIHED = 38050.4336 1-4 NB = 12716.9264 1-4 EEL = 163425.0995 VDWAALS = 89212.1620 EELEC = -1236394.8186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 15342.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703181.5717 EKtot = 193759.6486 EPtot = -896941.2203 BOND = 9892.3559 ANGLE = 26326.6912 DIHED = 38097.0464 1-4 NB = 12608.9218 1-4 EEL = 163098.5345 VDWAALS = 88490.4089 EELEC = -1235455.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 15343.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703178.7790 EKtot = 193787.3077 EPtot = -896966.0867 BOND = 9835.5188 ANGLE = 26154.2922 DIHED = 38028.1063 1-4 NB = 12687.4725 1-4 EEL = 163157.4642 VDWAALS = 88559.6488 EELEC = -1235388.5895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8287E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 15344.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703179.9902 EKtot = 193665.3622 EPtot = -896845.3525 BOND = 10017.2591 ANGLE = 26365.0567 DIHED = 38108.0346 1-4 NB = 12657.8205 1-4 EEL = 163075.9994 VDWAALS = 88574.2107 EELEC = -1235643.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 15345.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703181.1382 EKtot = 193893.9866 EPtot = -897075.1247 BOND = 10079.9809 ANGLE = 26117.7738 DIHED = 38063.5336 1-4 NB = 12651.4206 1-4 EEL = 163123.7092 VDWAALS = 87383.1562 EELEC = -1234494.6990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 15346.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703183.8072 EKtot = 194048.4787 EPtot = -897232.2859 BOND = 9999.8183 ANGLE = 26140.1918 DIHED = 38026.8436 1-4 NB = 12570.8382 1-4 EEL = 163237.7188 VDWAALS = 88479.3708 EELEC = -1235687.0675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 15347.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -703180.3194 EKtot = 194069.4419 EPtot = -897249.7613 BOND = 9923.5836 ANGLE = 26253.6727 DIHED = 38022.4947 1-4 NB = 12602.2763 1-4 EEL = 163209.0158 VDWAALS = 89280.9693 EELEC = -1236541.7737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 15348.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -703181.6503 EKtot = 193150.8966 EPtot = -896332.5469 BOND = 9840.9663 ANGLE = 26100.6506 DIHED = 38138.2390 1-4 NB = 12764.0574 1-4 EEL = 163244.2164 VDWAALS = 88757.7646 EELEC = -1235178.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 15349.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703180.6848 EKtot = 193653.3964 EPtot = -896834.0812 BOND = 9889.9557 ANGLE = 26141.6413 DIHED = 37964.1696 1-4 NB = 12661.2097 1-4 EEL = 163189.8559 VDWAALS = 87441.5957 EELEC = -1234122.5091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 15350.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703181.5532 EKtot = 193689.9616 EPtot = -896871.5148 BOND = 9982.9354 ANGLE = 26086.1507 DIHED = 38034.6119 1-4 NB = 12604.9516 1-4 EEL = 163147.0693 VDWAALS = 88063.8181 EELEC = -1234791.0517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 15351.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703178.8540 EKtot = 193704.9546 EPtot = -896883.8086 BOND = 9793.2043 ANGLE = 26316.1848 DIHED = 38001.0695 1-4 NB = 12618.3650 1-4 EEL = 163261.3398 VDWAALS = 88266.0609 EELEC = -1235140.0329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 15352.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703177.4903 EKtot = 193451.2853 EPtot = -896628.7756 BOND = 9894.2096 ANGLE = 26111.4407 DIHED = 38012.8432 1-4 NB = 12676.1535 1-4 EEL = 163160.4855 VDWAALS = 88225.5238 EELEC = -1234709.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 15353.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703178.4149 EKtot = 193839.6303 EPtot = -897018.0452 BOND = 10035.6898 ANGLE = 26043.9700 DIHED = 37967.9787 1-4 NB = 12641.9946 1-4 EEL = 163249.9226 VDWAALS = 88131.3439 EELEC = -1235088.9448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8401E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 15354.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703181.2579 EKtot = 193512.3106 EPtot = -896693.5685 BOND = 9883.0164 ANGLE = 26183.7950 DIHED = 38005.6304 1-4 NB = 12700.5404 1-4 EEL = 163337.2593 VDWAALS = 88568.6978 EELEC = -1235372.5078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 15355.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703181.5319 EKtot = 193969.6136 EPtot = -897151.1455 BOND = 9728.3858 ANGLE = 26161.5854 DIHED = 38004.0359 1-4 NB = 12755.2758 1-4 EEL = 163406.4070 VDWAALS = 87686.5966 EELEC = -1234893.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 15356.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703179.2034 EKtot = 193737.4370 EPtot = -896916.6404 BOND = 9855.1803 ANGLE = 26263.3249 DIHED = 37998.3025 1-4 NB = 12628.0743 1-4 EEL = 163122.4948 VDWAALS = 88192.8688 EELEC = -1234976.8860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 15357.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703178.7644 EKtot = 193314.3833 EPtot = -896493.1477 BOND = 9832.6495 ANGLE = 26133.7856 DIHED = 38037.7677 1-4 NB = 12660.0453 1-4 EEL = 163206.3726 VDWAALS = 88622.8607 EELEC = -1234986.6292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 15358.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -703178.9304 EKtot = 194150.9729 EPtot = -897329.9033 BOND = 9911.4608 ANGLE = 26263.1650 DIHED = 38048.0371 1-4 NB = 12577.2524 1-4 EEL = 163120.7429 VDWAALS = 87896.5077 EELEC = -1235147.0692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 15359.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703181.5430 EKtot = 193496.2155 EPtot = -896677.7584 BOND = 9949.7967 ANGLE = 26255.2648 DIHED = 38099.0821 1-4 NB = 12583.3127 1-4 EEL = 163030.5154 VDWAALS = 88744.6627 EELEC = -1235340.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 15360.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703179.9541 EKtot = 193360.3773 EPtot = -896540.3314 BOND = 9952.4173 ANGLE = 26140.0791 DIHED = 38123.1344 1-4 NB = 12620.4868 1-4 EEL = 163151.6224 VDWAALS = 88518.3539 EELEC = -1235046.4254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 15361.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -703182.2520 EKtot = 194176.6872 EPtot = -897358.9392 BOND = 9786.1544 ANGLE = 26151.7278 DIHED = 37961.8422 1-4 NB = 12771.9016 1-4 EEL = 163285.1146 VDWAALS = 88369.9843 EELEC = -1235685.6642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 15362.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703180.0080 EKtot = 193527.4633 EPtot = -896707.4712 BOND = 9823.1123 ANGLE = 26260.8823 DIHED = 38063.5994 1-4 NB = 12594.7690 1-4 EEL = 162996.0479 VDWAALS = 88329.5372 EELEC = -1234775.4192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 15363.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -703178.1247 EKtot = 193220.7492 EPtot = -896398.8738 BOND = 9967.9321 ANGLE = 26379.4214 DIHED = 37884.4556 1-4 NB = 12649.6429 1-4 EEL = 163180.4094 VDWAALS = 88772.5222 EELEC = -1235233.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8284E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 15364.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703180.8466 EKtot = 193681.4297 EPtot = -896862.2763 BOND = 9811.5919 ANGLE = 26431.2013 DIHED = 38144.2506 1-4 NB = 12614.6685 1-4 EEL = 162960.1269 VDWAALS = 87784.9870 EELEC = -1234609.1024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 15365.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703179.5108 EKtot = 193610.5794 EPtot = -896790.0902 BOND = 10112.9306 ANGLE = 26357.3746 DIHED = 38064.1047 1-4 NB = 12643.5594 1-4 EEL = 163227.1151 VDWAALS = 87471.6916 EELEC = -1234666.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 15366.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703182.4813 EKtot = 193630.4355 EPtot = -896812.9168 BOND = 9963.7969 ANGLE = 26166.2043 DIHED = 38020.2806 1-4 NB = 12678.2448 1-4 EEL = 163397.4525 VDWAALS = 87555.4200 EELEC = -1234594.3159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 15367.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703180.4803 EKtot = 193941.3048 EPtot = -897121.7851 BOND = 9835.8674 ANGLE = 26448.0699 DIHED = 38089.4783 1-4 NB = 12595.5501 1-4 EEL = 163323.3028 VDWAALS = 87788.0895 EELEC = -1235202.1430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 15368.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703184.1233 EKtot = 193866.4450 EPtot = -897050.5683 BOND = 9917.0715 ANGLE = 26291.2174 DIHED = 38058.4344 1-4 NB = 12602.2448 1-4 EEL = 163246.0156 VDWAALS = 87650.1672 EELEC = -1234815.7191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8149E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 15369.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703181.7601 EKtot = 193910.0623 EPtot = -897091.8224 BOND = 9928.3936 ANGLE = 26371.4336 DIHED = 38030.3219 1-4 NB = 12676.6829 1-4 EEL = 163210.0918 VDWAALS = 88041.2824 EELEC = -1235350.0286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 15370.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703182.1577 EKtot = 193830.2823 EPtot = -897012.4400 BOND = 10023.9238 ANGLE = 26411.5330 DIHED = 37957.5138 1-4 NB = 12602.1960 1-4 EEL = 162948.9523 VDWAALS = 87343.7787 EELEC = -1234300.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 15371.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703179.1977 EKtot = 193790.1824 EPtot = -896969.3801 BOND = 9863.1671 ANGLE = 26356.9479 DIHED = 38129.8221 1-4 NB = 12608.6374 1-4 EEL = 163142.8776 VDWAALS = 88159.2460 EELEC = -1235230.0781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 15372.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703182.3732 EKtot = 193669.2834 EPtot = -896851.6566 BOND = 10036.2860 ANGLE = 26213.2859 DIHED = 38159.7028 1-4 NB = 12547.0209 1-4 EEL = 163037.5008 VDWAALS = 87161.5576 EELEC = -1234007.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 15373.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703182.2765 EKtot = 193941.3796 EPtot = -897123.6561 BOND = 9880.5947 ANGLE = 26163.7003 DIHED = 38027.4863 1-4 NB = 12645.4393 1-4 EEL = 163156.9644 VDWAALS = 88262.4966 EELEC = -1235260.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 15374.000 TEMP(K) = 303.76 PRESS = 0.0 Etot = -703181.6182 EKtot = 194119.1232 EPtot = -897300.7414 BOND = 9975.4093 ANGLE = 26212.8826 DIHED = 37941.1815 1-4 NB = 12561.8580 1-4 EEL = 163059.7294 VDWAALS = 86950.5529 EELEC = -1234002.3550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 15375.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703182.4836 EKtot = 193823.6295 EPtot = -897006.1131 BOND = 9805.5916 ANGLE = 26524.4169 DIHED = 38069.1917 1-4 NB = 12711.1676 1-4 EEL = 163147.5411 VDWAALS = 87808.2725 EELEC = -1235072.2945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 15376.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703186.3031 EKtot = 193403.9042 EPtot = -896590.2073 BOND = 9921.6940 ANGLE = 26110.0165 DIHED = 38065.4068 1-4 NB = 12623.9901 1-4 EEL = 163159.4626 VDWAALS = 88639.5218 EELEC = -1235110.2991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 15377.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703180.7198 EKtot = 193450.7332 EPtot = -896631.4531 BOND = 10001.0638 ANGLE = 26222.5307 DIHED = 37886.6867 1-4 NB = 12651.9061 1-4 EEL = 163037.4344 VDWAALS = 88451.8460 EELEC = -1234882.9208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 15378.000 TEMP(K) = 304.03 PRESS = 0.0 Etot = -703182.2323 EKtot = 194290.9106 EPtot = -897473.1428 BOND = 9924.3633 ANGLE = 26157.3750 DIHED = 37916.2011 1-4 NB = 12604.2973 1-4 EEL = 163248.3917 VDWAALS = 87899.9450 EELEC = -1235223.7161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 15379.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -703178.6069 EKtot = 192989.2032 EPtot = -896167.8102 BOND = 9835.3384 ANGLE = 26335.6142 DIHED = 38035.1517 1-4 NB = 12692.7068 1-4 EEL = 163121.0235 VDWAALS = 88744.3052 EELEC = -1234931.9499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 15380.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703177.7794 EKtot = 193730.4668 EPtot = -896908.2462 BOND = 9956.7057 ANGLE = 26251.3016 DIHED = 38004.6051 1-4 NB = 12626.7775 1-4 EEL = 163359.1010 VDWAALS = 87355.6454 EELEC = -1234462.3824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 15381.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703181.8447 EKtot = 193458.9586 EPtot = -896640.8033 BOND = 9870.1191 ANGLE = 26022.1551 DIHED = 37910.6330 1-4 NB = 12664.2163 1-4 EEL = 163234.5373 VDWAALS = 87814.7800 EELEC = -1234157.2440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 15382.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703180.2469 EKtot = 193765.3197 EPtot = -896945.5666 BOND = 9863.4827 ANGLE = 26144.9885 DIHED = 37967.7772 1-4 NB = 12697.3012 1-4 EEL = 163218.7786 VDWAALS = 88253.9769 EELEC = -1235091.8717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 15383.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703181.8025 EKtot = 193913.1756 EPtot = -897094.9781 BOND = 9896.0158 ANGLE = 25959.3337 DIHED = 37945.8804 1-4 NB = 12634.4283 1-4 EEL = 163189.0320 VDWAALS = 88355.4986 EELEC = -1235075.1669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 15384.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703180.2056 EKtot = 193437.7965 EPtot = -896618.0022 BOND = 9827.2466 ANGLE = 26271.9797 DIHED = 38015.9886 1-4 NB = 12699.7418 1-4 EEL = 163175.9479 VDWAALS = 88003.7470 EELEC = -1234612.6538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 15385.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -703182.6020 EKtot = 193974.8465 EPtot = -897157.4485 BOND = 10015.0926 ANGLE = 26065.9977 DIHED = 38060.3308 1-4 NB = 12570.3631 1-4 EEL = 163114.6354 VDWAALS = 89102.9110 EELEC = -1236086.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 15386.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703182.2017 EKtot = 193752.0982 EPtot = -896934.2999 BOND = 9972.7227 ANGLE = 26035.5862 DIHED = 38036.0989 1-4 NB = 12626.7943 1-4 EEL = 163276.8568 VDWAALS = 88267.6419 EELEC = -1235150.0006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 15387.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703178.5105 EKtot = 193704.3583 EPtot = -896882.8688 BOND = 9993.9118 ANGLE = 26281.4678 DIHED = 37968.6154 1-4 NB = 12597.4517 1-4 EEL = 163283.1636 VDWAALS = 89072.1225 EELEC = -1236079.6017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 15388.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703180.5347 EKtot = 193431.6318 EPtot = -896612.1665 BOND = 9748.5889 ANGLE = 26260.6174 DIHED = 38115.3319 1-4 NB = 12682.5097 1-4 EEL = 163313.2461 VDWAALS = 87850.9904 EELEC = -1234583.4510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 15389.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703180.0420 EKtot = 193440.3891 EPtot = -896620.4312 BOND = 9743.5930 ANGLE = 26281.4875 DIHED = 38029.4987 1-4 NB = 12682.8985 1-4 EEL = 163115.4837 VDWAALS = 87482.5442 EELEC = -1233955.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 15390.000 TEMP(K) = 302.04 PRESS = 0.0 Etot = -703179.9067 EKtot = 193021.7922 EPtot = -896201.6989 BOND = 9954.7076 ANGLE = 26064.9463 DIHED = 38088.5722 1-4 NB = 12693.4073 1-4 EEL = 163070.3015 VDWAALS = 87974.5451 EELEC = -1234048.1789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 15391.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703177.6439 EKtot = 193402.9440 EPtot = -896580.5880 BOND = 9961.1773 ANGLE = 26221.2163 DIHED = 38164.0117 1-4 NB = 12686.6683 1-4 EEL = 163070.9715 VDWAALS = 88301.0081 EELEC = -1234985.6410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 15392.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703181.1377 EKtot = 193486.7792 EPtot = -896667.9169 BOND = 9997.8897 ANGLE = 26188.3225 DIHED = 38085.1646 1-4 NB = 12590.3260 1-4 EEL = 162880.0050 VDWAALS = 87858.2780 EELEC = -1234267.9027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 15393.000 TEMP(K) = 303.62 PRESS = 0.0 Etot = -703181.7077 EKtot = 194034.7414 EPtot = -897216.4491 BOND = 9835.5807 ANGLE = 26094.6793 DIHED = 37965.0033 1-4 NB = 12695.3237 1-4 EEL = 163199.0042 VDWAALS = 88754.1907 EELEC = -1235760.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 15394.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703179.1042 EKtot = 193708.2335 EPtot = -896887.3377 BOND = 9913.0291 ANGLE = 26075.5364 DIHED = 37953.0597 1-4 NB = 12612.2014 1-4 EEL = 163263.5366 VDWAALS = 88327.4477 EELEC = -1235032.1486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 15395.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703175.5294 EKtot = 193806.8173 EPtot = -896982.3468 BOND = 9910.0829 ANGLE = 26068.9810 DIHED = 37968.2900 1-4 NB = 12642.2845 1-4 EEL = 163252.2714 VDWAALS = 87898.9844 EELEC = -1234723.2410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8465E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 15396.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703177.6160 EKtot = 193276.1474 EPtot = -896453.7634 BOND = 9993.1434 ANGLE = 26165.7868 DIHED = 38008.1866 1-4 NB = 12514.7649 1-4 EEL = 163043.4322 VDWAALS = 88361.9643 EELEC = -1234541.0415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 15397.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -703176.1999 EKtot = 193424.7021 EPtot = -896600.9019 BOND = 10068.6633 ANGLE = 26083.3362 DIHED = 38073.9958 1-4 NB = 12631.2834 1-4 EEL = 163203.8460 VDWAALS = 88309.4077 EELEC = -1234971.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 15398.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -703178.2766 EKtot = 193196.0605 EPtot = -896374.3371 BOND = 9960.0306 ANGLE = 25928.6553 DIHED = 38084.3891 1-4 NB = 12677.7064 1-4 EEL = 163229.6959 VDWAALS = 87370.0215 EELEC = -1233624.8358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 15399.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703181.2637 EKtot = 193619.6264 EPtot = -896800.8901 BOND = 9969.4581 ANGLE = 26164.3256 DIHED = 38042.3785 1-4 NB = 12638.7447 1-4 EEL = 163050.0272 VDWAALS = 88390.9983 EELEC = -1235056.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 15400.000 TEMP(K) = 303.80 PRESS = 0.0 Etot = -703180.4286 EKtot = 194146.9438 EPtot = -897327.3725 BOND = 9918.0303 ANGLE = 26175.0090 DIHED = 38139.9702 1-4 NB = 12618.5645 1-4 EEL = 163017.8498 VDWAALS = 88384.3360 EELEC = -1235581.1323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 15401.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703181.3990 EKtot = 193499.3848 EPtot = -896680.7838 BOND = 9840.1004 ANGLE = 26178.7682 DIHED = 37890.5134 1-4 NB = 12584.4480 1-4 EEL = 163104.0493 VDWAALS = 88607.3904 EELEC = -1234886.0535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 15402.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703183.2685 EKtot = 193734.5847 EPtot = -896917.8532 BOND = 9947.0869 ANGLE = 26155.4748 DIHED = 37999.5597 1-4 NB = 12612.4255 1-4 EEL = 163375.7080 VDWAALS = 88537.6965 EELEC = -1235545.8047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 15403.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -703181.1024 EKtot = 193208.9115 EPtot = -896390.0139 BOND = 10012.6610 ANGLE = 26378.1083 DIHED = 37952.7281 1-4 NB = 12632.6482 1-4 EEL = 163160.9724 VDWAALS = 88279.1363 EELEC = -1234806.2683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 15404.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703182.3694 EKtot = 193433.9622 EPtot = -896616.3316 BOND = 9808.3309 ANGLE = 26237.8988 DIHED = 37957.2207 1-4 NB = 12669.3939 1-4 EEL = 163174.7793 VDWAALS = 88197.9495 EELEC = -1234661.9048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 15405.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703181.0145 EKtot = 193729.2468 EPtot = -896910.2614 BOND = 9864.3942 ANGLE = 26304.9223 DIHED = 37930.0806 1-4 NB = 12671.0172 1-4 EEL = 163094.1539 VDWAALS = 88522.6299 EELEC = -1235297.4595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 15406.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703182.1507 EKtot = 193792.6867 EPtot = -896974.8374 BOND = 9984.2007 ANGLE = 26179.5528 DIHED = 37942.1136 1-4 NB = 12639.5904 1-4 EEL = 163366.9918 VDWAALS = 88273.1502 EELEC = -1235360.4369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 15407.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703181.1307 EKtot = 193533.9078 EPtot = -896715.0385 BOND = 9806.7927 ANGLE = 26258.9945 DIHED = 38007.8759 1-4 NB = 12674.1611 1-4 EEL = 163308.8909 VDWAALS = 88585.5494 EELEC = -1235357.3030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 15408.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -703182.0615 EKtot = 194160.2765 EPtot = -897342.3379 BOND = 9847.1195 ANGLE = 26221.5928 DIHED = 37964.5571 1-4 NB = 12620.1153 1-4 EEL = 163103.8470 VDWAALS = 87941.3306 EELEC = -1235040.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 15409.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703183.0345 EKtot = 193659.1038 EPtot = -896842.1383 BOND = 9942.5009 ANGLE = 26051.5286 DIHED = 37954.2722 1-4 NB = 12624.1223 1-4 EEL = 163197.2674 VDWAALS = 88003.8358 EELEC = -1234615.6655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 15410.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703183.1094 EKtot = 193887.3703 EPtot = -897070.4797 BOND = 9846.3378 ANGLE = 26371.3695 DIHED = 38163.7828 1-4 NB = 12661.7722 1-4 EEL = 163186.3183 VDWAALS = 87650.1898 EELEC = -1234950.2502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 15411.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703180.3634 EKtot = 193400.8147 EPtot = -896581.1781 BOND = 9957.3327 ANGLE = 26225.2654 DIHED = 37989.7271 1-4 NB = 12554.1084 1-4 EEL = 163017.3125 VDWAALS = 88326.9916 EELEC = -1234651.9158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 15412.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703181.7333 EKtot = 193867.7171 EPtot = -897049.4504 BOND = 9879.8720 ANGLE = 26183.1545 DIHED = 37864.2973 1-4 NB = 12598.9005 1-4 EEL = 163165.7652 VDWAALS = 88015.5364 EELEC = -1234756.9763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 15413.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703181.5146 EKtot = 193962.9827 EPtot = -897144.4973 BOND = 9873.2833 ANGLE = 26134.0269 DIHED = 37882.2977 1-4 NB = 12693.7140 1-4 EEL = 163417.4261 VDWAALS = 88448.7070 EELEC = -1235593.9523 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 15414.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703179.6682 EKtot = 193639.4314 EPtot = -896819.0996 BOND = 9937.8042 ANGLE = 26221.8013 DIHED = 37945.5652 1-4 NB = 12626.9534 1-4 EEL = 163117.9495 VDWAALS = 87558.5619 EELEC = -1234227.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 15415.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703178.4943 EKtot = 193612.8187 EPtot = -896791.3131 BOND = 9937.8071 ANGLE = 26062.5744 DIHED = 37963.5954 1-4 NB = 12622.5435 1-4 EEL = 163001.4339 VDWAALS = 87605.6907 EELEC = -1233984.9582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 15416.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703178.6289 EKtot = 193386.1314 EPtot = -896564.7603 BOND = 9827.0225 ANGLE = 26087.1175 DIHED = 38003.9856 1-4 NB = 12722.7870 1-4 EEL = 163122.8082 VDWAALS = 87982.0798 EELEC = -1234310.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8087E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 15417.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703185.1735 EKtot = 193730.5082 EPtot = -896915.6817 BOND = 9798.8059 ANGLE = 26037.1467 DIHED = 38026.9775 1-4 NB = 12645.4862 1-4 EEL = 163215.9235 VDWAALS = 87938.5779 EELEC = -1234578.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 15418.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -703179.9074 EKtot = 193252.6295 EPtot = -896432.5369 BOND = 9810.4249 ANGLE = 26129.5389 DIHED = 38092.5046 1-4 NB = 12589.1855 1-4 EEL = 163501.5165 VDWAALS = 87614.7745 EELEC = -1234170.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 15419.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -703177.4123 EKtot = 193226.3188 EPtot = -896403.7311 BOND = 9804.7494 ANGLE = 26203.0907 DIHED = 38001.4567 1-4 NB = 12678.3900 1-4 EEL = 163302.1038 VDWAALS = 88210.2188 EELEC = -1234603.7405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 15420.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703180.7346 EKtot = 193585.4785 EPtot = -896766.2130 BOND = 9869.2198 ANGLE = 26092.3102 DIHED = 37981.6799 1-4 NB = 12631.1354 1-4 EEL = 163097.9787 VDWAALS = 87665.8184 EELEC = -1234104.3555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8189E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 15421.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703179.2064 EKtot = 193653.0321 EPtot = -896832.2386 BOND = 9961.7414 ANGLE = 26076.2034 DIHED = 38045.4521 1-4 NB = 12688.3553 1-4 EEL = 163180.5390 VDWAALS = 88130.1394 EELEC = -1234914.6691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 15422.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703181.2030 EKtot = 193825.0107 EPtot = -897006.2137 BOND = 9803.7187 ANGLE = 26204.0682 DIHED = 37935.3070 1-4 NB = 12695.0978 1-4 EEL = 163142.0624 VDWAALS = 88911.7970 EELEC = -1235698.2649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 15423.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703181.9306 EKtot = 194039.8996 EPtot = -897221.8302 BOND = 9846.6757 ANGLE = 26142.1384 DIHED = 37994.9858 1-4 NB = 12656.0386 1-4 EEL = 163341.7191 VDWAALS = 87698.1739 EELEC = -1234901.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 15424.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703177.7372 EKtot = 193377.2442 EPtot = -896554.9815 BOND = 10014.3702 ANGLE = 26086.8996 DIHED = 37848.0098 1-4 NB = 12663.0674 1-4 EEL = 163326.2692 VDWAALS = 88236.9920 EELEC = -1234730.5896 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 15425.000 TEMP(K) = 302.42 PRESS = 0.0 Etot = -703176.5320 EKtot = 193266.7413 EPtot = -896443.2734 BOND = 9753.3150 ANGLE = 26162.0394 DIHED = 38067.3601 1-4 NB = 12720.5527 1-4 EEL = 163106.9789 VDWAALS = 87270.0608 EELEC = -1233523.5803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 15426.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703182.8854 EKtot = 193580.2903 EPtot = -896763.1757 BOND = 9870.9152 ANGLE = 26087.9320 DIHED = 38004.5910 1-4 NB = 12643.4851 1-4 EEL = 163303.6002 VDWAALS = 88549.2765 EELEC = -1235222.9757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 15427.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703178.7119 EKtot = 193455.7491 EPtot = -896634.4611 BOND = 9850.3795 ANGLE = 26403.4422 DIHED = 37956.0951 1-4 NB = 12653.1114 1-4 EEL = 163304.1973 VDWAALS = 88041.5867 EELEC = -1234843.2732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 15428.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703182.4921 EKtot = 193892.2994 EPtot = -897074.7915 BOND = 9887.0886 ANGLE = 26330.9617 DIHED = 38009.5775 1-4 NB = 12593.3299 1-4 EEL = 163109.0535 VDWAALS = 87845.6978 EELEC = -1234850.5005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 15429.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -703186.4034 EKtot = 194008.0821 EPtot = -897194.4855 BOND = 9767.1590 ANGLE = 26354.5427 DIHED = 38002.6050 1-4 NB = 12676.4159 1-4 EEL = 163146.1032 VDWAALS = 89173.4313 EELEC = -1236314.7426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 15430.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703181.8877 EKtot = 193960.7765 EPtot = -897142.6642 BOND = 9985.7779 ANGLE = 26217.8493 DIHED = 37913.0148 1-4 NB = 12634.5871 1-4 EEL = 163060.0699 VDWAALS = 88078.2995 EELEC = -1235032.2627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 15431.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703181.1598 EKtot = 193531.6931 EPtot = -896712.8529 BOND = 9814.6629 ANGLE = 26076.0055 DIHED = 38110.7758 1-4 NB = 12702.7096 1-4 EEL = 163224.3297 VDWAALS = 87638.5361 EELEC = -1234279.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 15432.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703182.6247 EKtot = 193617.5697 EPtot = -896800.1943 BOND = 10035.5244 ANGLE = 26074.4560 DIHED = 38074.0688 1-4 NB = 12645.2688 1-4 EEL = 163173.2065 VDWAALS = 88383.1346 EELEC = -1235185.8535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 15433.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703179.2852 EKtot = 193736.4573 EPtot = -896915.7425 BOND = 9905.4887 ANGLE = 26138.0236 DIHED = 38007.5151 1-4 NB = 12621.4157 1-4 EEL = 163273.4033 VDWAALS = 88081.0804 EELEC = -1234942.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 15434.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703178.7569 EKtot = 193451.8309 EPtot = -896630.5878 BOND = 9948.7765 ANGLE = 26360.3097 DIHED = 38078.6369 1-4 NB = 12579.1672 1-4 EEL = 163124.4963 VDWAALS = 87803.0600 EELEC = -1234525.0344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 15435.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703178.2960 EKtot = 193286.7436 EPtot = -896465.0396 BOND = 10055.1292 ANGLE = 26278.3254 DIHED = 37945.5771 1-4 NB = 12662.4843 1-4 EEL = 163187.5655 VDWAALS = 88435.0112 EELEC = -1235029.1324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 15436.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703179.5310 EKtot = 193880.1020 EPtot = -897059.6330 BOND = 9958.4745 ANGLE = 26327.0801 DIHED = 37884.4617 1-4 NB = 12705.8042 1-4 EEL = 163149.8275 VDWAALS = 88548.0151 EELEC = -1235633.2960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 15437.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703179.1382 EKtot = 193531.2985 EPtot = -896710.4367 BOND = 10040.1771 ANGLE = 26301.4803 DIHED = 38020.4764 1-4 NB = 12674.5523 1-4 EEL = 163274.9838 VDWAALS = 87048.9101 EELEC = -1234071.0166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 15438.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703175.7614 EKtot = 193311.9848 EPtot = -896487.7462 BOND = 9929.5672 ANGLE = 26343.4959 DIHED = 38065.1060 1-4 NB = 12670.5923 1-4 EEL = 163297.9288 VDWAALS = 88256.4860 EELEC = -1235050.9224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 15439.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703180.4941 EKtot = 193328.8196 EPtot = -896509.3137 BOND = 9903.8961 ANGLE = 26059.4947 DIHED = 37884.9667 1-4 NB = 12663.1912 1-4 EEL = 163300.1416 VDWAALS = 87428.6845 EELEC = -1233749.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 15440.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703179.3635 EKtot = 193614.6528 EPtot = -896794.0163 BOND = 9919.0649 ANGLE = 26056.0107 DIHED = 38010.3740 1-4 NB = 12722.1086 1-4 EEL = 163289.1016 VDWAALS = 88014.0687 EELEC = -1234804.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 15441.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703180.3726 EKtot = 193602.2036 EPtot = -896782.5762 BOND = 9884.1264 ANGLE = 26382.2700 DIHED = 37967.1507 1-4 NB = 12680.9870 1-4 EEL = 162994.3755 VDWAALS = 87983.8853 EELEC = -1234675.3711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 15442.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703181.3218 EKtot = 193957.0635 EPtot = -897138.3853 BOND = 9939.6750 ANGLE = 26249.5426 DIHED = 37923.9984 1-4 NB = 12682.6050 1-4 EEL = 163005.2071 VDWAALS = 87279.2294 EELEC = -1234218.6428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 15443.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703181.5037 EKtot = 193556.2489 EPtot = -896737.7525 BOND = 9930.8876 ANGLE = 26240.3466 DIHED = 37898.7619 1-4 NB = 12679.0352 1-4 EEL = 163174.2686 VDWAALS = 88077.3022 EELEC = -1234738.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 15444.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703180.9396 EKtot = 193649.3278 EPtot = -896830.2673 BOND = 9931.8704 ANGLE = 26139.3084 DIHED = 38007.0542 1-4 NB = 12694.3214 1-4 EEL = 163165.5595 VDWAALS = 88183.1165 EELEC = -1234951.4976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 15445.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703181.2749 EKtot = 193730.0506 EPtot = -896911.3255 BOND = 9937.1595 ANGLE = 26355.9593 DIHED = 37947.0914 1-4 NB = 12573.3193 1-4 EEL = 163286.1252 VDWAALS = 88227.4183 EELEC = -1235238.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 15446.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703176.3710 EKtot = 193638.6117 EPtot = -896814.9827 BOND = 10035.1939 ANGLE = 26272.6135 DIHED = 38004.7186 1-4 NB = 12619.2349 1-4 EEL = 163217.7237 VDWAALS = 88202.6679 EELEC = -1235167.1353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 15447.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703176.7351 EKtot = 193785.8917 EPtot = -896962.6268 BOND = 9873.8612 ANGLE = 26182.8305 DIHED = 38043.8607 1-4 NB = 12659.7522 1-4 EEL = 163188.5760 VDWAALS = 88579.3357 EELEC = -1235490.8431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 15448.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703180.4528 EKtot = 193307.5520 EPtot = -896488.0047 BOND = 10086.1351 ANGLE = 26000.4549 DIHED = 38047.5059 1-4 NB = 12646.2446 1-4 EEL = 163201.6548 VDWAALS = 88472.2249 EELEC = -1234942.2249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 15449.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -703182.3140 EKtot = 194022.3845 EPtot = -897204.6985 BOND = 9877.1534 ANGLE = 26191.7513 DIHED = 38075.7013 1-4 NB = 12690.7428 1-4 EEL = 163176.5191 VDWAALS = 89518.2436 EELEC = -1236734.8100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 15450.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703179.2117 EKtot = 193846.8590 EPtot = -897026.0707 BOND = 9824.7279 ANGLE = 26340.5781 DIHED = 37977.0905 1-4 NB = 12613.4392 1-4 EEL = 163130.6019 VDWAALS = 88280.6470 EELEC = -1235193.1553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 15451.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703182.9741 EKtot = 193788.4454 EPtot = -896971.4195 BOND = 9958.8599 ANGLE = 26234.0909 DIHED = 38100.0167 1-4 NB = 12626.2279 1-4 EEL = 163211.4926 VDWAALS = 88196.3013 EELEC = -1235298.4088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 15452.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703180.9180 EKtot = 193414.4617 EPtot = -896595.3797 BOND = 9758.3229 ANGLE = 26202.7288 DIHED = 37840.2396 1-4 NB = 12673.5369 1-4 EEL = 163260.7621 VDWAALS = 87264.6594 EELEC = -1233595.6295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8374E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 15453.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703183.2578 EKtot = 193759.2319 EPtot = -896942.4897 BOND = 9983.3033 ANGLE = 26249.9781 DIHED = 37919.9300 1-4 NB = 12602.7936 1-4 EEL = 163119.8888 VDWAALS = 88443.4562 EELEC = -1235261.8397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 15454.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -703180.4853 EKtot = 194067.9325 EPtot = -897248.4179 BOND = 9917.8841 ANGLE = 26018.6152 DIHED = 37993.4490 1-4 NB = 12690.9327 1-4 EEL = 163411.4107 VDWAALS = 87976.6634 EELEC = -1235257.3730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8307E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 15455.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703179.7980 EKtot = 193333.8519 EPtot = -896513.6499 BOND = 10041.6045 ANGLE = 26127.4401 DIHED = 37987.8083 1-4 NB = 12700.3328 1-4 EEL = 163274.7658 VDWAALS = 88302.0429 EELEC = -1234947.6443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 15456.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703178.0652 EKtot = 193277.0457 EPtot = -896455.1109 BOND = 9968.5483 ANGLE = 26012.6608 DIHED = 37898.7253 1-4 NB = 12664.0676 1-4 EEL = 163315.3103 VDWAALS = 87700.9834 EELEC = -1234015.4067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 15457.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -703175.7228 EKtot = 193109.2400 EPtot = -896284.9628 BOND = 9889.6719 ANGLE = 26273.1656 DIHED = 38033.4788 1-4 NB = 12667.9495 1-4 EEL = 163174.2023 VDWAALS = 88200.8039 EELEC = -1234524.2348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 15458.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703180.0014 EKtot = 193787.6135 EPtot = -896967.6150 BOND = 9818.8286 ANGLE = 26096.6051 DIHED = 38056.0003 1-4 NB = 12582.9866 1-4 EEL = 163285.7043 VDWAALS = 87411.4152 EELEC = -1234219.1549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 15459.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703176.4814 EKtot = 193604.1978 EPtot = -896780.6792 BOND = 9955.6260 ANGLE = 26096.4673 DIHED = 38097.1294 1-4 NB = 12659.5912 1-4 EEL = 163342.7641 VDWAALS = 87766.7360 EELEC = -1234698.9933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 15460.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703180.9549 EKtot = 193880.9613 EPtot = -897061.9162 BOND = 9675.2006 ANGLE = 26124.5152 DIHED = 38024.6808 1-4 NB = 12684.9347 1-4 EEL = 163356.4274 VDWAALS = 88060.6589 EELEC = -1234988.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 15461.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703177.5375 EKtot = 193485.9096 EPtot = -896663.4470 BOND = 9758.1416 ANGLE = 26307.2330 DIHED = 38076.9438 1-4 NB = 12717.7871 1-4 EEL = 163260.3295 VDWAALS = 88828.0448 EELEC = -1235611.9268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8209E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 15462.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703177.6945 EKtot = 193372.4741 EPtot = -896550.1687 BOND = 9796.6359 ANGLE = 26265.5935 DIHED = 38012.5940 1-4 NB = 12746.9111 1-4 EEL = 163460.2071 VDWAALS = 88224.1571 EELEC = -1235056.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 15463.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703181.0314 EKtot = 193273.8121 EPtot = -896454.8435 BOND = 10016.3827 ANGLE = 26150.0562 DIHED = 38105.0917 1-4 NB = 12577.0082 1-4 EEL = 163071.3999 VDWAALS = 88616.0067 EELEC = -1234990.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 15464.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703180.8779 EKtot = 193774.8174 EPtot = -896955.6953 BOND = 9760.0759 ANGLE = 26331.6160 DIHED = 38105.3568 1-4 NB = 12715.2197 1-4 EEL = 163315.1648 VDWAALS = 88032.5701 EELEC = -1235215.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 15465.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703179.2376 EKtot = 193605.7531 EPtot = -896784.9906 BOND = 9914.3664 ANGLE = 26185.2567 DIHED = 37957.5953 1-4 NB = 12590.1489 1-4 EEL = 163012.9015 VDWAALS = 87874.4661 EELEC = -1234319.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 15466.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703179.4698 EKtot = 193440.4888 EPtot = -896619.9586 BOND = 9988.2944 ANGLE = 26282.0148 DIHED = 37996.8993 1-4 NB = 12636.6130 1-4 EEL = 163208.0780 VDWAALS = 87790.7552 EELEC = -1234522.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8235E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 15467.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703178.6752 EKtot = 193418.0208 EPtot = -896596.6961 BOND = 9851.1238 ANGLE = 26298.3109 DIHED = 37998.0120 1-4 NB = 12704.0238 1-4 EEL = 163132.8747 VDWAALS = 87062.5488 EELEC = -1233643.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 15468.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703181.4691 EKtot = 193420.7677 EPtot = -896602.2368 BOND = 9755.5920 ANGLE = 26135.4639 DIHED = 38010.7717 1-4 NB = 12722.4899 1-4 EEL = 163367.0862 VDWAALS = 87789.1094 EELEC = -1234382.7499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 15469.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703179.1430 EKtot = 193576.0111 EPtot = -896755.1541 BOND = 9948.1472 ANGLE = 26076.9939 DIHED = 37907.7730 1-4 NB = 12673.3788 1-4 EEL = 163259.9837 VDWAALS = 88143.3610 EELEC = -1234764.7917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 15470.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703180.8857 EKtot = 193878.1197 EPtot = -897059.0054 BOND = 9904.3092 ANGLE = 26061.7498 DIHED = 38056.0369 1-4 NB = 12623.7165 1-4 EEL = 163088.0094 VDWAALS = 87376.4270 EELEC = -1234169.2542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 15471.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -703180.1080 EKtot = 193154.9464 EPtot = -896335.0544 BOND = 10019.8169 ANGLE = 26185.6827 DIHED = 38012.0580 1-4 NB = 12622.4395 1-4 EEL = 163029.1600 VDWAALS = 87894.6003 EELEC = -1234098.8119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 15472.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703178.4379 EKtot = 193649.0870 EPtot = -896827.5249 BOND = 9899.3415 ANGLE = 26371.6841 DIHED = 38055.8399 1-4 NB = 12677.8304 1-4 EEL = 162899.6290 VDWAALS = 88402.5432 EELEC = -1235134.3929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 15473.000 TEMP(K) = 301.73 PRESS = 0.0 Etot = -703177.4176 EKtot = 192821.4087 EPtot = -895998.8263 BOND = 9944.5228 ANGLE = 26390.7017 DIHED = 38013.2133 1-4 NB = 12638.7419 1-4 EEL = 162866.6750 VDWAALS = 87559.3357 EELEC = -1233412.0168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 15474.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703180.0697 EKtot = 193280.7687 EPtot = -896460.8383 BOND = 10022.9242 ANGLE = 26398.1972 DIHED = 38022.9322 1-4 NB = 12571.6701 1-4 EEL = 163096.8369 VDWAALS = 87909.2673 EELEC = -1234482.6661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 15475.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703180.7865 EKtot = 193562.6566 EPtot = -896743.4431 BOND = 9962.9185 ANGLE = 26136.6588 DIHED = 37932.6330 1-4 NB = 12599.2138 1-4 EEL = 162958.7555 VDWAALS = 87877.0741 EELEC = -1234210.6968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 15476.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703176.9718 EKtot = 193369.5618 EPtot = -896546.5337 BOND = 9900.1099 ANGLE = 26434.8726 DIHED = 37935.6513 1-4 NB = 12668.9400 1-4 EEL = 163161.7805 VDWAALS = 88390.3978 EELEC = -1235038.2858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 15477.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703180.8510 EKtot = 193617.9926 EPtot = -896798.8435 BOND = 9948.1521 ANGLE = 26167.6970 DIHED = 38155.2327 1-4 NB = 12570.6535 1-4 EEL = 163220.0052 VDWAALS = 88032.4721 EELEC = -1234893.0563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 15478.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703180.1429 EKtot = 193663.8203 EPtot = -896843.9632 BOND = 9999.9355 ANGLE = 26294.0185 DIHED = 37933.3301 1-4 NB = 12598.9110 1-4 EEL = 162870.6700 VDWAALS = 88069.9415 EELEC = -1234610.7698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 15479.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703180.3609 EKtot = 193497.9674 EPtot = -896678.3283 BOND = 9967.8223 ANGLE = 26166.5589 DIHED = 38137.9296 1-4 NB = 12688.4675 1-4 EEL = 163066.4122 VDWAALS = 88729.5375 EELEC = -1235435.0562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 15480.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703182.5449 EKtot = 193731.1079 EPtot = -896913.6528 BOND = 9994.7938 ANGLE = 26063.7236 DIHED = 38112.5974 1-4 NB = 12705.4666 1-4 EEL = 163039.4656 VDWAALS = 88396.7772 EELEC = -1235226.4771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 15481.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703182.1302 EKtot = 193535.6172 EPtot = -896717.7475 BOND = 9835.5343 ANGLE = 26256.8405 DIHED = 38211.3268 1-4 NB = 12660.5160 1-4 EEL = 163039.9248 VDWAALS = 87690.9666 EELEC = -1234412.8563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 15482.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703181.4307 EKtot = 193828.3561 EPtot = -897009.7868 BOND = 9732.3899 ANGLE = 26130.3140 DIHED = 37957.6739 1-4 NB = 12657.1126 1-4 EEL = 163053.0119 VDWAALS = 88866.3571 EELEC = -1235406.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 15483.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703179.2967 EKtot = 193597.2628 EPtot = -896776.5596 BOND = 9812.5397 ANGLE = 26423.4589 DIHED = 38016.4873 1-4 NB = 12687.1857 1-4 EEL = 163120.3123 VDWAALS = 88600.5219 EELEC = -1235437.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 15484.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -703174.9399 EKtot = 193259.7592 EPtot = -896434.6991 BOND = 9771.5816 ANGLE = 26401.9634 DIHED = 37977.3128 1-4 NB = 12622.7543 1-4 EEL = 163022.7333 VDWAALS = 88109.0165 EELEC = -1234340.0610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 15485.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703177.7571 EKtot = 193410.4879 EPtot = -896588.2450 BOND = 9936.9640 ANGLE = 26205.7729 DIHED = 38039.0978 1-4 NB = 12663.0076 1-4 EEL = 162988.3106 VDWAALS = 87423.0400 EELEC = -1233844.4380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 15486.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703176.1477 EKtot = 193578.2416 EPtot = -896754.3894 BOND = 10035.8528 ANGLE = 26175.0206 DIHED = 38141.5286 1-4 NB = 12607.4387 1-4 EEL = 163145.7131 VDWAALS = 88631.8196 EELEC = -1235491.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 15487.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703179.1213 EKtot = 193578.9497 EPtot = -896758.0710 BOND = 9952.4982 ANGLE = 26271.8738 DIHED = 37976.1072 1-4 NB = 12593.0582 1-4 EEL = 163168.8410 VDWAALS = 88447.4978 EELEC = -1235167.9471 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 15488.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703179.7818 EKtot = 193744.9411 EPtot = -896924.7229 BOND = 9877.0502 ANGLE = 26368.7293 DIHED = 38110.3658 1-4 NB = 12608.5092 1-4 EEL = 163014.4529 VDWAALS = 88781.1583 EELEC = -1235684.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 15489.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703180.4154 EKtot = 193377.3184 EPtot = -896557.7338 BOND = 9773.9763 ANGLE = 26250.9531 DIHED = 38017.7024 1-4 NB = 12647.1040 1-4 EEL = 163168.4019 VDWAALS = 87727.7699 EELEC = -1234143.6413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 15490.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703179.6620 EKtot = 193813.0847 EPtot = -896992.7467 BOND = 9859.6696 ANGLE = 26262.0475 DIHED = 37988.2202 1-4 NB = 12593.8646 1-4 EEL = 163090.9124 VDWAALS = 87893.0858 EELEC = -1234680.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 15491.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703178.1432 EKtot = 193750.1122 EPtot = -896928.2554 BOND = 9991.4951 ANGLE = 26295.4018 DIHED = 37967.8058 1-4 NB = 12618.5744 1-4 EEL = 163094.8300 VDWAALS = 88066.7939 EELEC = -1234963.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8231E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 15492.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703180.8810 EKtot = 193360.3254 EPtot = -896541.2064 BOND = 9813.4737 ANGLE = 26247.0033 DIHED = 38012.4493 1-4 NB = 12579.7826 1-4 EEL = 162950.2023 VDWAALS = 87589.7258 EELEC = -1233733.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 15493.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -703175.7695 EKtot = 192984.5066 EPtot = -896160.2761 BOND = 9917.4770 ANGLE = 25991.3735 DIHED = 37928.9801 1-4 NB = 12701.1226 1-4 EEL = 163298.0461 VDWAALS = 87984.2843 EELEC = -1233981.5597 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 15494.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703180.7350 EKtot = 193282.4398 EPtot = -896463.1749 BOND = 9899.8541 ANGLE = 26009.7703 DIHED = 37943.8358 1-4 NB = 12719.0330 1-4 EEL = 163261.6912 VDWAALS = 87664.2060 EELEC = -1233961.5653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 15495.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703181.0802 EKtot = 193750.1741 EPtot = -896931.2543 BOND = 9899.6262 ANGLE = 26101.9880 DIHED = 38003.4865 1-4 NB = 12649.0033 1-4 EEL = 163109.6706 VDWAALS = 87450.6704 EELEC = -1234145.6993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 15496.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703182.7760 EKtot = 193551.5657 EPtot = -896734.3418 BOND = 9867.1942 ANGLE = 26040.2351 DIHED = 38157.1607 1-4 NB = 12638.1354 1-4 EEL = 163107.0741 VDWAALS = 88288.9867 EELEC = -1234833.1281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 15497.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703181.0681 EKtot = 193951.1765 EPtot = -897132.2445 BOND = 9817.6858 ANGLE = 26204.7792 DIHED = 37908.1340 1-4 NB = 12604.5268 1-4 EEL = 163340.2402 VDWAALS = 88109.2515 EELEC = -1235116.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 15498.000 TEMP(K) = 301.99 PRESS = 0.0 Etot = -703178.3068 EKtot = 192993.3153 EPtot = -896171.6221 BOND = 10069.6976 ANGLE = 26124.7802 DIHED = 38122.9909 1-4 NB = 12557.0087 1-4 EEL = 163139.7116 VDWAALS = 88603.3530 EELEC = -1234789.1641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 15499.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703174.8371 EKtot = 193540.9057 EPtot = -896715.7428 BOND = 9871.4747 ANGLE = 26309.1240 DIHED = 38034.7801 1-4 NB = 12635.9389 1-4 EEL = 163143.1086 VDWAALS = 88066.2564 EELEC = -1234776.4255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 15500.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703175.0348 EKtot = 193535.0804 EPtot = -896710.1152 BOND = 9994.8206 ANGLE = 26190.2969 DIHED = 38085.9108 1-4 NB = 12668.0606 1-4 EEL = 163062.1937 VDWAALS = 88963.8039 EELEC = -1235675.2017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 15501.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703179.2780 EKtot = 193282.2510 EPtot = -896461.5290 BOND = 9765.1093 ANGLE = 26199.4221 DIHED = 38145.3425 1-4 NB = 12582.0365 1-4 EEL = 163058.9993 VDWAALS = 88252.4487 EELEC = -1234464.8873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 15502.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703179.5873 EKtot = 193788.2493 EPtot = -896967.8366 BOND = 9710.1286 ANGLE = 26379.5933 DIHED = 38048.7370 1-4 NB = 12668.7928 1-4 EEL = 163114.1149 VDWAALS = 88756.7190 EELEC = -1235645.9223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 15503.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703177.6563 EKtot = 193247.6887 EPtot = -896425.3450 BOND = 9953.6842 ANGLE = 26222.3114 DIHED = 38010.3589 1-4 NB = 12652.5202 1-4 EEL = 163012.3269 VDWAALS = 87865.8799 EELEC = -1234142.4266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 15504.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703178.7606 EKtot = 193404.7548 EPtot = -896583.5154 BOND = 9890.2341 ANGLE = 26245.1335 DIHED = 38013.4983 1-4 NB = 12648.0441 1-4 EEL = 162974.8377 VDWAALS = 88156.7558 EELEC = -1234512.0189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 15505.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703181.2063 EKtot = 194009.9748 EPtot = -897191.1811 BOND = 9925.2323 ANGLE = 26063.3296 DIHED = 37972.3266 1-4 NB = 12669.1449 1-4 EEL = 162904.7962 VDWAALS = 87404.3989 EELEC = -1234130.4097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8405E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 15506.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703178.1344 EKtot = 193927.7456 EPtot = -897105.8801 BOND = 9905.4003 ANGLE = 26170.1322 DIHED = 37963.2759 1-4 NB = 12677.7389 1-4 EEL = 163003.0416 VDWAALS = 88721.6459 EELEC = -1235547.1148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 15507.000 TEMP(K) = 302.05 PRESS = 0.0 Etot = -703176.7989 EKtot = 193028.5030 EPtot = -896205.3020 BOND = 9956.4347 ANGLE = 26380.3590 DIHED = 38172.3847 1-4 NB = 12655.5220 1-4 EEL = 162911.4812 VDWAALS = 87298.8401 EELEC = -1233580.3236 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 15508.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703182.6438 EKtot = 193668.3410 EPtot = -896850.9847 BOND = 9909.2266 ANGLE = 26083.3627 DIHED = 38048.4658 1-4 NB = 12665.5411 1-4 EEL = 163235.9130 VDWAALS = 88609.6865 EELEC = -1235403.1805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 15509.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -703177.9890 EKtot = 193212.1082 EPtot = -896390.0972 BOND = 9789.0408 ANGLE = 26346.0214 DIHED = 38010.9369 1-4 NB = 12673.0568 1-4 EEL = 163094.6188 VDWAALS = 87991.2840 EELEC = -1234295.0559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 15510.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703180.2404 EKtot = 193816.1857 EPtot = -896996.4260 BOND = 9959.8211 ANGLE = 26276.9446 DIHED = 38071.8298 1-4 NB = 12613.6113 1-4 EEL = 163060.2223 VDWAALS = 88101.9036 EELEC = -1235080.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8333E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 15511.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703175.7357 EKtot = 193675.1407 EPtot = -896850.8764 BOND = 9852.2142 ANGLE = 26279.6342 DIHED = 37950.9598 1-4 NB = 12668.9779 1-4 EEL = 163052.8987 VDWAALS = 88317.8090 EELEC = -1234973.3703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 15512.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -703172.4825 EKtot = 193294.6745 EPtot = -896467.1569 BOND = 9872.9039 ANGLE = 26356.9087 DIHED = 37905.1640 1-4 NB = 12610.7914 1-4 EEL = 162930.8344 VDWAALS = 88621.4705 EELEC = -1234765.2299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 15513.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703176.3337 EKtot = 193654.5737 EPtot = -896830.9074 BOND = 10094.6859 ANGLE = 26234.6801 DIHED = 38120.1418 1-4 NB = 12633.7937 1-4 EEL = 163054.0740 VDWAALS = 88229.4945 EELEC = -1235197.7774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8297E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 15514.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703180.5985 EKtot = 193305.2359 EPtot = -896485.8343 BOND = 9934.6684 ANGLE = 26145.5747 DIHED = 37943.7088 1-4 NB = 12750.0996 1-4 EEL = 163236.8343 VDWAALS = 88267.5570 EELEC = -1234764.2771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 15515.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -703180.3434 EKtot = 193921.3169 EPtot = -897101.6603 BOND = 9902.7947 ANGLE = 26080.7300 DIHED = 38036.9323 1-4 NB = 12555.7225 1-4 EEL = 163066.2079 VDWAALS = 87364.8769 EELEC = -1234108.9246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 15516.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703180.6491 EKtot = 193366.7201 EPtot = -896547.3692 BOND = 10016.5555 ANGLE = 26063.6820 DIHED = 37979.6614 1-4 NB = 12679.0697 1-4 EEL = 163067.0796 VDWAALS = 87476.5748 EELEC = -1233829.9921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 15517.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703178.9892 EKtot = 193500.0484 EPtot = -896679.0376 BOND = 9992.9192 ANGLE = 26124.2098 DIHED = 37975.2285 1-4 NB = 12692.4125 1-4 EEL = 163266.9456 VDWAALS = 87953.7936 EELEC = -1234684.5467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 15518.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703180.2986 EKtot = 193590.5700 EPtot = -896770.8686 BOND = 9930.7782 ANGLE = 26209.0009 DIHED = 38015.0137 1-4 NB = 12592.0883 1-4 EEL = 163045.7334 VDWAALS = 87672.1022 EELEC = -1234235.5852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8096E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 15519.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703179.0673 EKtot = 193636.8044 EPtot = -896815.8716 BOND = 9771.7711 ANGLE = 26278.3729 DIHED = 38047.7973 1-4 NB = 12726.0583 1-4 EEL = 163242.5085 VDWAALS = 87778.1999 EELEC = -1234660.5797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 15520.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703178.2396 EKtot = 193816.6902 EPtot = -896994.9298 BOND = 9849.5108 ANGLE = 26547.5145 DIHED = 38038.2017 1-4 NB = 12642.1529 1-4 EEL = 163111.1215 VDWAALS = 88618.3168 EELEC = -1235801.7479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 15521.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703177.4409 EKtot = 193302.7086 EPtot = -896480.1496 BOND = 9963.7871 ANGLE = 26529.6906 DIHED = 37991.7731 1-4 NB = 12560.8651 1-4 EEL = 163111.5546 VDWAALS = 88537.8669 EELEC = -1235175.6869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 15522.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703177.7492 EKtot = 193334.6251 EPtot = -896512.3744 BOND = 9842.7588 ANGLE = 26348.2031 DIHED = 37947.0238 1-4 NB = 12595.3097 1-4 EEL = 163168.3260 VDWAALS = 88231.8342 EELEC = -1234645.8301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 15523.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703176.6567 EKtot = 193590.5987 EPtot = -896767.2554 BOND = 9925.1653 ANGLE = 26326.7498 DIHED = 38045.9437 1-4 NB = 12662.5437 1-4 EEL = 162997.8915 VDWAALS = 88546.7111 EELEC = -1235272.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 15524.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703175.4877 EKtot = 193347.5061 EPtot = -896522.9938 BOND = 9954.0073 ANGLE = 26149.7200 DIHED = 37972.5989 1-4 NB = 12589.8820 1-4 EEL = 163211.4242 VDWAALS = 88279.2168 EELEC = -1234679.8430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 15525.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -703179.3708 EKtot = 193922.4791 EPtot = -897101.8499 BOND = 9808.3654 ANGLE = 26429.6684 DIHED = 38013.7856 1-4 NB = 12622.8904 1-4 EEL = 163193.4185 VDWAALS = 89344.3117 EELEC = -1236514.2901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 15526.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -703176.7777 EKtot = 193163.9163 EPtot = -896340.6940 BOND = 9949.6908 ANGLE = 26270.7437 DIHED = 38088.0379 1-4 NB = 12672.8466 1-4 EEL = 163225.7151 VDWAALS = 88878.2702 EELEC = -1235425.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 15527.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703175.9518 EKtot = 193645.7073 EPtot = -896821.6591 BOND = 9871.5788 ANGLE = 26287.4247 DIHED = 37964.2923 1-4 NB = 12678.0131 1-4 EEL = 163257.8931 VDWAALS = 88384.5145 EELEC = -1235265.3755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 15528.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703180.4303 EKtot = 193443.2394 EPtot = -896623.6698 BOND = 9934.8260 ANGLE = 26321.6499 DIHED = 38143.0947 1-4 NB = 12604.7042 1-4 EEL = 162843.2210 VDWAALS = 87693.4015 EELEC = -1234164.5670 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 15529.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703182.0132 EKtot = 193818.0940 EPtot = -897000.1072 BOND = 9804.4013 ANGLE = 26219.0546 DIHED = 37942.8078 1-4 NB = 12659.5646 1-4 EEL = 162992.6603 VDWAALS = 87267.2946 EELEC = -1233885.8903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 15530.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -703177.5275 EKtot = 192985.0381 EPtot = -896162.5656 BOND = 9934.3138 ANGLE = 26375.6551 DIHED = 38020.0877 1-4 NB = 12660.1322 1-4 EEL = 162960.2246 VDWAALS = 88154.0279 EELEC = -1234267.0069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 15531.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703177.2679 EKtot = 193785.9330 EPtot = -896963.2009 BOND = 9893.9828 ANGLE = 26149.0468 DIHED = 37997.5286 1-4 NB = 12635.2994 1-4 EEL = 163125.0612 VDWAALS = 88149.7961 EELEC = -1234913.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8238E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 15532.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703180.0940 EKtot = 193936.0244 EPtot = -897116.1183 BOND = 10006.1339 ANGLE = 26252.3184 DIHED = 37873.4052 1-4 NB = 12587.2674 1-4 EEL = 163114.5564 VDWAALS = 89081.1315 EELEC = -1236030.9311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 15533.000 TEMP(K) = 304.12 PRESS = 0.0 Etot = -703179.0299 EKtot = 194348.8134 EPtot = -897527.8433 BOND = 9801.8895 ANGLE = 26174.5194 DIHED = 37897.8167 1-4 NB = 12718.4367 1-4 EEL = 163150.2487 VDWAALS = 87842.9188 EELEC = -1235113.6730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 15534.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -703176.2257 EKtot = 193148.2573 EPtot = -896324.4830 BOND = 9810.7619 ANGLE = 26170.3585 DIHED = 37952.9087 1-4 NB = 12687.0681 1-4 EEL = 163127.5785 VDWAALS = 89091.5242 EELEC = -1235164.6829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 15535.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703182.3577 EKtot = 193576.7534 EPtot = -896759.1111 BOND = 9765.0265 ANGLE = 26251.7071 DIHED = 38006.2232 1-4 NB = 12683.3547 1-4 EEL = 163052.5136 VDWAALS = 88855.9216 EELEC = -1235373.8578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 15536.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703179.9677 EKtot = 193480.3708 EPtot = -896660.3385 BOND = 9975.6414 ANGLE = 26117.1427 DIHED = 37972.0790 1-4 NB = 12645.9190 1-4 EEL = 163161.9577 VDWAALS = 87766.3106 EELEC = -1234299.3889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 15537.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703176.8993 EKtot = 193603.7437 EPtot = -896780.6430 BOND = 9818.4554 ANGLE = 26085.1071 DIHED = 38078.2079 1-4 NB = 12693.7440 1-4 EEL = 163453.0068 VDWAALS = 87573.3072 EELEC = -1234482.4714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 15538.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703174.8037 EKtot = 193616.7469 EPtot = -896791.5506 BOND = 9901.4450 ANGLE = 26023.7992 DIHED = 37999.3744 1-4 NB = 12656.4952 1-4 EEL = 163173.4253 VDWAALS = 88594.9516 EELEC = -1235141.0413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 15539.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703178.3785 EKtot = 193631.5682 EPtot = -896809.9466 BOND = 9848.3152 ANGLE = 26423.7343 DIHED = 37959.1601 1-4 NB = 12591.1954 1-4 EEL = 163110.1286 VDWAALS = 88977.4936 EELEC = -1235719.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 15540.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703182.3192 EKtot = 193857.7986 EPtot = -897040.1178 BOND = 9898.2982 ANGLE = 25941.2631 DIHED = 37991.3057 1-4 NB = 12723.0515 1-4 EEL = 163104.4939 VDWAALS = 88027.4010 EELEC = -1234725.9313 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8472E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 15541.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703176.5577 EKtot = 193248.8082 EPtot = -896425.3659 BOND = 9896.7979 ANGLE = 26241.8498 DIHED = 38141.2053 1-4 NB = 12600.9444 1-4 EEL = 163052.3344 VDWAALS = 88282.7732 EELEC = -1234641.2709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 15542.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703176.0839 EKtot = 193390.7852 EPtot = -896566.8691 BOND = 9910.5401 ANGLE = 26119.4430 DIHED = 37932.6816 1-4 NB = 12565.2695 1-4 EEL = 163067.3384 VDWAALS = 88111.5331 EELEC = -1234273.6748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 15543.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703179.6392 EKtot = 193876.6571 EPtot = -897056.2963 BOND = 9922.3356 ANGLE = 26049.6367 DIHED = 37932.1833 1-4 NB = 12536.2786 1-4 EEL = 163002.5038 VDWAALS = 87929.0854 EELEC = -1234428.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8215E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 15544.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703175.9483 EKtot = 193272.8387 EPtot = -896448.7870 BOND = 10024.1684 ANGLE = 26083.2813 DIHED = 38084.1331 1-4 NB = 12616.5914 1-4 EEL = 163040.3186 VDWAALS = 88519.1652 EELEC = -1234816.4449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 15545.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703176.4318 EKtot = 193718.7670 EPtot = -896895.1988 BOND = 9998.9776 ANGLE = 26109.1502 DIHED = 37949.6384 1-4 NB = 12613.0117 1-4 EEL = 163228.3372 VDWAALS = 88489.8747 EELEC = -1235284.1886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 15546.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703180.0833 EKtot = 193526.7993 EPtot = -896706.8826 BOND = 9864.1457 ANGLE = 26211.0585 DIHED = 38067.0510 1-4 NB = 12695.3906 1-4 EEL = 163278.7049 VDWAALS = 88451.6126 EELEC = -1235274.8458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 15547.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703181.3973 EKtot = 193821.0413 EPtot = -897002.4386 BOND = 9931.0996 ANGLE = 26222.1648 DIHED = 38018.4900 1-4 NB = 12634.9588 1-4 EEL = 163176.9164 VDWAALS = 88206.8755 EELEC = -1235192.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 15548.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703175.0483 EKtot = 193327.8840 EPtot = -896502.9323 BOND = 9907.4386 ANGLE = 26217.0669 DIHED = 38000.9983 1-4 NB = 12611.3659 1-4 EEL = 162946.9012 VDWAALS = 88309.8973 EELEC = -1234496.6005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 15549.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703176.2954 EKtot = 193394.4363 EPtot = -896570.7317 BOND = 9803.0515 ANGLE = 26204.1228 DIHED = 37960.4130 1-4 NB = 12670.9200 1-4 EEL = 163318.7659 VDWAALS = 88298.0201 EELEC = -1234826.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 15550.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703179.5685 EKtot = 193917.7893 EPtot = -897097.3578 BOND = 9851.2377 ANGLE = 26167.4905 DIHED = 37981.4109 1-4 NB = 12589.8008 1-4 EEL = 163086.7234 VDWAALS = 87648.8008 EELEC = -1234422.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8053E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 15551.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703177.3738 EKtot = 193332.4982 EPtot = -896509.8720 BOND = 9913.6483 ANGLE = 26051.7242 DIHED = 38059.4494 1-4 NB = 12646.4292 1-4 EEL = 163306.1481 VDWAALS = 88277.9938 EELEC = -1234765.2650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8279E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 15552.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703178.7646 EKtot = 193437.1737 EPtot = -896615.9383 BOND = 9907.7026 ANGLE = 26121.7490 DIHED = 38030.1378 1-4 NB = 12688.3463 1-4 EEL = 163150.8774 VDWAALS = 88148.0062 EELEC = -1234662.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 15553.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703176.3225 EKtot = 193603.4418 EPtot = -896779.7642 BOND = 10059.7088 ANGLE = 26155.5317 DIHED = 37928.2521 1-4 NB = 12610.2601 1-4 EEL = 163190.0551 VDWAALS = 88300.6234 EELEC = -1235024.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 15554.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703180.3946 EKtot = 193853.0673 EPtot = -897033.4619 BOND = 9871.8992 ANGLE = 26099.9809 DIHED = 37966.5196 1-4 NB = 12655.9619 1-4 EEL = 163223.8110 VDWAALS = 87630.0151 EELEC = -1234481.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 15555.000 TEMP(K) = 303.69 PRESS = 0.0 Etot = -703180.4091 EKtot = 194078.1146 EPtot = -897258.5237 BOND = 9924.1467 ANGLE = 26254.7993 DIHED = 38069.8939 1-4 NB = 12611.1994 1-4 EEL = 163043.1392 VDWAALS = 88548.5665 EELEC = -1235710.2687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 15556.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -703178.4696 EKtot = 193253.9306 EPtot = -896432.4002 BOND = 9872.7585 ANGLE = 26416.2184 DIHED = 38087.2231 1-4 NB = 12599.6335 1-4 EEL = 163217.1392 VDWAALS = 88508.1110 EELEC = -1235133.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 15557.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703175.9764 EKtot = 193673.7508 EPtot = -896849.7272 BOND = 10057.9687 ANGLE = 26342.1331 DIHED = 38067.4452 1-4 NB = 12549.2705 1-4 EEL = 162918.3402 VDWAALS = 88455.7014 EELEC = -1235240.5863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 15558.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -703180.3960 EKtot = 194047.5661 EPtot = -897227.9621 BOND = 9932.5437 ANGLE = 26127.1680 DIHED = 37921.5137 1-4 NB = 12692.0452 1-4 EEL = 163109.9006 VDWAALS = 87703.3707 EELEC = -1234714.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 15559.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703179.4215 EKtot = 193402.8079 EPtot = -896582.2294 BOND = 9970.8292 ANGLE = 26117.7227 DIHED = 37903.3281 1-4 NB = 12660.2901 1-4 EEL = 163024.2992 VDWAALS = 87418.2642 EELEC = -1233676.9628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 15560.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -703178.2915 EKtot = 193352.9374 EPtot = -896531.2289 BOND = 10006.3273 ANGLE = 25983.6313 DIHED = 37945.0840 1-4 NB = 12627.6318 1-4 EEL = 163192.0016 VDWAALS = 88504.4019 EELEC = -1234790.3067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 15561.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703180.0697 EKtot = 193415.0655 EPtot = -896595.1352 BOND = 9850.6004 ANGLE = 26349.6323 DIHED = 37928.7926 1-4 NB = 12656.7523 1-4 EEL = 163090.1809 VDWAALS = 88623.1967 EELEC = -1235094.2905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 15562.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703177.6256 EKtot = 193863.6047 EPtot = -897041.2303 BOND = 10040.6233 ANGLE = 26076.0634 DIHED = 37934.3702 1-4 NB = 12662.4429 1-4 EEL = 163171.0117 VDWAALS = 88705.3758 EELEC = -1235631.1176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 15563.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703178.1216 EKtot = 193690.3874 EPtot = -896868.5090 BOND = 9941.8116 ANGLE = 26287.0113 DIHED = 37992.5771 1-4 NB = 12651.2168 1-4 EEL = 163290.2857 VDWAALS = 88265.0088 EELEC = -1235296.4201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 15564.000 TEMP(K) = 303.85 PRESS = 0.0 Etot = -703180.9627 EKtot = 194179.2778 EPtot = -897360.2405 BOND = 9924.2272 ANGLE = 26226.5358 DIHED = 37921.6407 1-4 NB = 12558.3307 1-4 EEL = 163179.0610 VDWAALS = 88141.9883 EELEC = -1235312.0242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 15565.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703176.7237 EKtot = 193504.2824 EPtot = -896681.0061 BOND = 9977.1789 ANGLE = 26291.2120 DIHED = 37958.4689 1-4 NB = 12684.5246 1-4 EEL = 163202.8572 VDWAALS = 87901.0653 EELEC = -1234696.3130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 15566.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703180.2420 EKtot = 193850.5246 EPtot = -897030.7666 BOND = 9939.0268 ANGLE = 26078.2689 DIHED = 37951.7852 1-4 NB = 12622.4602 1-4 EEL = 163148.9553 VDWAALS = 88404.5869 EELEC = -1235175.8499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 15567.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703177.8614 EKtot = 193712.6212 EPtot = -896890.4826 BOND = 9974.4386 ANGLE = 26135.6207 DIHED = 37917.9215 1-4 NB = 12625.7139 1-4 EEL = 163202.0984 VDWAALS = 88194.3578 EELEC = -1234940.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 15568.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703177.0292 EKtot = 193529.5882 EPtot = -896706.6174 BOND = 9786.0207 ANGLE = 26323.7431 DIHED = 37881.7932 1-4 NB = 12640.3518 1-4 EEL = 163097.9169 VDWAALS = 87237.6307 EELEC = -1233674.0739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 15569.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703177.4300 EKtot = 193499.4063 EPtot = -896676.8363 BOND = 9931.0812 ANGLE = 26227.0057 DIHED = 38005.1491 1-4 NB = 12690.3979 1-4 EEL = 163156.0653 VDWAALS = 87709.6018 EELEC = -1234396.1375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 15570.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703178.0956 EKtot = 193320.3155 EPtot = -896498.4111 BOND = 10070.4973 ANGLE = 26272.7962 DIHED = 37924.1794 1-4 NB = 12734.5508 1-4 EEL = 163318.5514 VDWAALS = 88438.9287 EELEC = -1235257.9149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 15571.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703182.4644 EKtot = 193544.5128 EPtot = -896726.9772 BOND = 9738.7256 ANGLE = 26130.9134 DIHED = 37973.5294 1-4 NB = 12715.6462 1-4 EEL = 163427.4606 VDWAALS = 87608.9038 EELEC = -1234322.1562 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8409E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 15572.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703179.3263 EKtot = 193412.5052 EPtot = -896591.8315 BOND = 9897.5175 ANGLE = 26385.8284 DIHED = 38027.9070 1-4 NB = 12748.6820 1-4 EEL = 163186.2598 VDWAALS = 88584.2995 EELEC = -1235422.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 15573.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703179.6130 EKtot = 193594.3744 EPtot = -896773.9874 BOND = 10062.0156 ANGLE = 26169.1705 DIHED = 37918.3681 1-4 NB = 12741.2759 1-4 EEL = 163167.9528 VDWAALS = 87852.5541 EELEC = -1234685.3244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 15574.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703181.2870 EKtot = 193539.4472 EPtot = -896720.7342 BOND = 9986.3980 ANGLE = 26271.8304 DIHED = 38051.7350 1-4 NB = 12614.8152 1-4 EEL = 163279.9897 VDWAALS = 87978.2770 EELEC = -1234903.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 15575.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703180.5292 EKtot = 193722.3407 EPtot = -896902.8699 BOND = 10008.4566 ANGLE = 26179.6954 DIHED = 38014.1573 1-4 NB = 12638.8724 1-4 EEL = 163015.8288 VDWAALS = 87977.7283 EELEC = -1234737.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 15576.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -703182.3285 EKtot = 194067.3378 EPtot = -897249.6663 BOND = 9882.3531 ANGLE = 26324.8016 DIHED = 37816.8556 1-4 NB = 12658.4510 1-4 EEL = 163204.9713 VDWAALS = 88189.4897 EELEC = -1235326.5886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8120E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 15577.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703182.7115 EKtot = 193694.4564 EPtot = -896877.1679 BOND = 9902.5234 ANGLE = 26533.2026 DIHED = 37992.2942 1-4 NB = 12571.8361 1-4 EEL = 163116.8044 VDWAALS = 88430.5944 EELEC = -1235424.4230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 15578.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703184.8514 EKtot = 193812.5916 EPtot = -896997.4431 BOND = 9935.5455 ANGLE = 26389.2074 DIHED = 38040.7808 1-4 NB = 12608.7101 1-4 EEL = 163147.2669 VDWAALS = 87921.6445 EELEC = -1235040.5983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 15579.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703180.6044 EKtot = 193348.6163 EPtot = -896529.2206 BOND = 9812.5321 ANGLE = 26423.3155 DIHED = 37951.8779 1-4 NB = 12719.0770 1-4 EEL = 163253.3670 VDWAALS = 88180.2339 EELEC = -1234869.6240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8265E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 15580.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703180.4545 EKtot = 193455.5443 EPtot = -896635.9988 BOND = 9989.9884 ANGLE = 26334.9269 DIHED = 37845.4433 1-4 NB = 12575.8832 1-4 EEL = 162998.3058 VDWAALS = 87845.8437 EELEC = -1234226.3901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 15581.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703183.0156 EKtot = 193826.9769 EPtot = -897009.9925 BOND = 9983.5487 ANGLE = 26135.2363 DIHED = 37989.4211 1-4 NB = 12633.8747 1-4 EEL = 163256.3811 VDWAALS = 88907.4312 EELEC = -1235915.8855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 15582.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703179.1856 EKtot = 193927.4459 EPtot = -897106.6315 BOND = 10106.7084 ANGLE = 26232.0859 DIHED = 38079.6211 1-4 NB = 12588.5664 1-4 EEL = 163040.9456 VDWAALS = 87914.1413 EELEC = -1235068.7003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 15583.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703179.4795 EKtot = 193574.8679 EPtot = -896754.3474 BOND = 9943.7691 ANGLE = 26144.6530 DIHED = 37976.2356 1-4 NB = 12616.3818 1-4 EEL = 163192.5319 VDWAALS = 88312.7032 EELEC = -1234940.6219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8233E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 15584.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -703182.9378 EKtot = 193298.1309 EPtot = -896481.0687 BOND = 9792.7262 ANGLE = 26291.2592 DIHED = 37994.5429 1-4 NB = 12717.2479 1-4 EEL = 163328.1741 VDWAALS = 87543.5488 EELEC = -1234148.5678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 15585.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703181.5233 EKtot = 193589.0774 EPtot = -896770.6008 BOND = 9969.3723 ANGLE = 26135.1217 DIHED = 37994.5877 1-4 NB = 12601.0048 1-4 EEL = 163040.6463 VDWAALS = 88413.6850 EELEC = -1234925.0186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 15586.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703181.4719 EKtot = 193577.1541 EPtot = -896758.6260 BOND = 10068.5516 ANGLE = 26033.7614 DIHED = 37978.9349 1-4 NB = 12670.3036 1-4 EEL = 163216.8072 VDWAALS = 87690.6423 EELEC = -1234417.6270 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 15587.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703179.7633 EKtot = 193415.6157 EPtot = -896595.3790 BOND = 9942.2713 ANGLE = 26188.3054 DIHED = 38016.5981 1-4 NB = 12666.9168 1-4 EEL = 163066.3903 VDWAALS = 88881.8197 EELEC = -1235357.6806 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 15588.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703180.6309 EKtot = 193747.7230 EPtot = -896928.3539 BOND = 9851.2715 ANGLE = 26442.5958 DIHED = 38107.7775 1-4 NB = 12743.8921 1-4 EEL = 163265.0173 VDWAALS = 87746.7472 EELEC = -1235085.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 15589.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703180.0688 EKtot = 193625.3724 EPtot = -896805.4412 BOND = 10047.1537 ANGLE = 26261.3139 DIHED = 38000.2836 1-4 NB = 12626.8452 1-4 EEL = 163008.5158 VDWAALS = 88207.4843 EELEC = -1234957.0376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8468E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 15590.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703178.7534 EKtot = 193646.1870 EPtot = -896824.9405 BOND = 9926.1567 ANGLE = 26489.3829 DIHED = 37986.9281 1-4 NB = 12629.0863 1-4 EEL = 163187.1688 VDWAALS = 87985.9150 EELEC = -1235029.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 15591.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -703181.6508 EKtot = 193291.9951 EPtot = -896473.6458 BOND = 9902.3337 ANGLE = 26359.4118 DIHED = 38009.9618 1-4 NB = 12753.5977 1-4 EEL = 163229.6255 VDWAALS = 88854.9721 EELEC = -1235583.5484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 15592.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703178.6408 EKtot = 193394.5523 EPtot = -896573.1931 BOND = 9935.2100 ANGLE = 26339.9551 DIHED = 37998.6556 1-4 NB = 12619.3707 1-4 EEL = 163179.1007 VDWAALS = 87221.3513 EELEC = -1233866.8365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 15593.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703178.8643 EKtot = 193450.6912 EPtot = -896629.5556 BOND = 9974.0139 ANGLE = 26313.9208 DIHED = 37981.6226 1-4 NB = 12667.9591 1-4 EEL = 163234.3541 VDWAALS = 87551.0481 EELEC = -1234352.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8202E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 15594.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703180.9111 EKtot = 193491.7105 EPtot = -896672.6216 BOND = 10006.2363 ANGLE = 26424.4352 DIHED = 37982.0647 1-4 NB = 12640.6808 1-4 EEL = 163124.8441 VDWAALS = 88274.8918 EELEC = -1235125.7743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8166E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 15595.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703181.8611 EKtot = 193847.4072 EPtot = -897029.2683 BOND = 9925.9692 ANGLE = 26183.6671 DIHED = 38022.8520 1-4 NB = 12699.3933 1-4 EEL = 163210.8434 VDWAALS = 87689.5620 EELEC = -1234761.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8367E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 15596.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703181.2193 EKtot = 193829.4542 EPtot = -897010.6735 BOND = 10009.2720 ANGLE = 26076.4813 DIHED = 38042.0008 1-4 NB = 12696.5342 1-4 EEL = 163374.6229 VDWAALS = 88153.7287 EELEC = -1235363.3134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 15597.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703180.3595 EKtot = 193760.9083 EPtot = -896941.2678 BOND = 9986.3765 ANGLE = 26315.4741 DIHED = 38047.8556 1-4 NB = 12653.8225 1-4 EEL = 163220.3364 VDWAALS = 87854.7621 EELEC = -1235019.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 15598.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703180.3901 EKtot = 193700.2752 EPtot = -896880.6653 BOND = 9815.3901 ANGLE = 26195.3571 DIHED = 38085.6730 1-4 NB = 12657.7826 1-4 EEL = 163283.5496 VDWAALS = 87518.4558 EELEC = -1234436.8736 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 15599.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703179.3949 EKtot = 193842.9143 EPtot = -897022.3092 BOND = 10020.5397 ANGLE = 26429.8895 DIHED = 38079.4037 1-4 NB = 12566.9182 1-4 EEL = 163188.7143 VDWAALS = 88515.0688 EELEC = -1235822.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 15600.000 TEMP(K) = 302.54 PRESS = 0.0 Etot = -703180.5806 EKtot = 193344.7421 EPtot = -896525.3228 BOND = 9881.8442 ANGLE = 26149.5965 DIHED = 38047.0581 1-4 NB = 12717.2636 1-4 EEL = 163198.5120 VDWAALS = 88160.7753 EELEC = -1234680.3725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 15601.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703180.1256 EKtot = 193365.6659 EPtot = -896545.7915 BOND = 9822.9744 ANGLE = 26325.9192 DIHED = 38105.7756 1-4 NB = 12649.4639 1-4 EEL = 163091.6837 VDWAALS = 87710.9913 EELEC = -1234252.5996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 15602.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703181.2649 EKtot = 193981.2446 EPtot = -897162.5095 BOND = 10078.7377 ANGLE = 26214.4828 DIHED = 38061.1776 1-4 NB = 12639.1267 1-4 EEL = 163185.1686 VDWAALS = 88515.9884 EELEC = -1235857.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 15603.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703181.1172 EKtot = 193797.3928 EPtot = -896978.5101 BOND = 9966.3781 ANGLE = 26334.1115 DIHED = 37873.7646 1-4 NB = 12691.5296 1-4 EEL = 163238.1058 VDWAALS = 88302.7985 EELEC = -1235385.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 15604.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703180.0747 EKtot = 193989.0983 EPtot = -897169.1730 BOND = 9969.2029 ANGLE = 26294.5834 DIHED = 37991.0634 1-4 NB = 12581.1310 1-4 EEL = 163269.3226 VDWAALS = 88228.1196 EELEC = -1235502.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 15605.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703178.1281 EKtot = 193571.3065 EPtot = -896749.4346 BOND = 10074.0612 ANGLE = 26273.6537 DIHED = 38049.1767 1-4 NB = 12624.5421 1-4 EEL = 163157.5315 VDWAALS = 88067.5660 EELEC = -1234995.9658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 15606.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703176.5913 EKtot = 193637.3503 EPtot = -896813.9417 BOND = 10034.5286 ANGLE = 26295.0179 DIHED = 38001.1983 1-4 NB = 12693.6741 1-4 EEL = 163236.9933 VDWAALS = 88705.3526 EELEC = -1235780.7065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 15607.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703181.5392 EKtot = 193495.4985 EPtot = -896677.0376 BOND = 9939.9266 ANGLE = 26183.3164 DIHED = 38165.7078 1-4 NB = 12604.0868 1-4 EEL = 163174.5650 VDWAALS = 88384.1619 EELEC = -1235128.8021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 15608.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703180.2991 EKtot = 193654.5783 EPtot = -896834.8775 BOND = 9925.1704 ANGLE = 26311.5602 DIHED = 38006.2187 1-4 NB = 12628.4114 1-4 EEL = 163067.3571 VDWAALS = 87534.1515 EELEC = -1234307.7468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 15609.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703181.4363 EKtot = 193808.1547 EPtot = -896989.5910 BOND = 9998.7668 ANGLE = 26201.9058 DIHED = 38084.9357 1-4 NB = 12631.9818 1-4 EEL = 163166.7573 VDWAALS = 88654.5503 EELEC = -1235728.4887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 15610.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703178.6822 EKtot = 193414.4062 EPtot = -896593.0884 BOND = 9970.4542 ANGLE = 26243.0006 DIHED = 37974.4411 1-4 NB = 12635.7244 1-4 EEL = 163233.9643 VDWAALS = 87534.9766 EELEC = -1234185.6496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 15611.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703181.1525 EKtot = 194062.6847 EPtot = -897243.8372 BOND = 9834.5293 ANGLE = 26114.7335 DIHED = 38004.8233 1-4 NB = 12706.0198 1-4 EEL = 163306.5086 VDWAALS = 88829.9654 EELEC = -1236040.4171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 15612.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703179.2410 EKtot = 193532.6627 EPtot = -896711.9038 BOND = 10039.7765 ANGLE = 26124.9569 DIHED = 38074.7567 1-4 NB = 12719.4881 1-4 EEL = 163233.7552 VDWAALS = 88932.3193 EELEC = -1235836.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 15613.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703178.4943 EKtot = 193772.2607 EPtot = -896950.7550 BOND = 9894.1525 ANGLE = 26345.6200 DIHED = 37978.0109 1-4 NB = 12647.9592 1-4 EEL = 163216.1034 VDWAALS = 88267.3733 EELEC = -1235299.9743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8330E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 15614.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703180.1157 EKtot = 193552.5984 EPtot = -896732.7141 BOND = 9851.7626 ANGLE = 26200.5569 DIHED = 38082.8251 1-4 NB = 12655.9879 1-4 EEL = 163354.5588 VDWAALS = 88591.1478 EELEC = -1235469.5533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 15615.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703176.4510 EKtot = 193475.3167 EPtot = -896651.7678 BOND = 9921.5725 ANGLE = 26373.2307 DIHED = 38014.5525 1-4 NB = 12591.2130 1-4 EEL = 163126.3262 VDWAALS = 87207.8088 EELEC = -1233886.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 15616.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703175.7902 EKtot = 193587.7771 EPtot = -896763.5673 BOND = 9995.5968 ANGLE = 26229.6556 DIHED = 37967.2580 1-4 NB = 12617.2316 1-4 EEL = 163361.7902 VDWAALS = 88168.0783 EELEC = -1235103.1778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 15617.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703180.8494 EKtot = 193528.2868 EPtot = -896709.1362 BOND = 9994.4736 ANGLE = 26213.1063 DIHED = 38072.6442 1-4 NB = 12630.7594 1-4 EEL = 163108.0211 VDWAALS = 87563.5841 EELEC = -1234291.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 15618.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703175.1113 EKtot = 193871.3853 EPtot = -897046.4966 BOND = 9879.2925 ANGLE = 26425.7243 DIHED = 38011.2876 1-4 NB = 12618.3126 1-4 EEL = 163116.3490 VDWAALS = 88461.5956 EELEC = -1235559.0582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 15619.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703176.3182 EKtot = 193806.3675 EPtot = -896982.6857 BOND = 10009.0761 ANGLE = 26284.0734 DIHED = 37975.7314 1-4 NB = 12610.0106 1-4 EEL = 163192.2903 VDWAALS = 87580.0882 EELEC = -1234633.9556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 15620.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703180.8734 EKtot = 193540.2514 EPtot = -896721.1248 BOND = 9892.7537 ANGLE = 26237.1505 DIHED = 37947.3834 1-4 NB = 12689.5922 1-4 EEL = 163215.5253 VDWAALS = 87930.0310 EELEC = -1234633.5610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 15621.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703178.0675 EKtot = 193545.1229 EPtot = -896723.1904 BOND = 9841.6384 ANGLE = 26190.3822 DIHED = 37977.1956 1-4 NB = 12603.8997 1-4 EEL = 163218.3146 VDWAALS = 87900.4681 EELEC = -1234455.0890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 15622.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703182.0481 EKtot = 193654.8122 EPtot = -896836.8604 BOND = 9851.0345 ANGLE = 26180.7343 DIHED = 38004.0951 1-4 NB = 12619.7690 1-4 EEL = 163233.4155 VDWAALS = 88718.9821 EELEC = -1235444.8909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 15623.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703179.7241 EKtot = 193525.1431 EPtot = -896704.8672 BOND = 9859.5892 ANGLE = 26244.5151 DIHED = 37980.8721 1-4 NB = 12666.2687 1-4 EEL = 163180.4960 VDWAALS = 87364.8792 EELEC = -1234001.4875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 15624.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703174.4932 EKtot = 193677.1616 EPtot = -896851.6549 BOND = 9979.9925 ANGLE = 26139.3289 DIHED = 37980.9589 1-4 NB = 12621.0583 1-4 EEL = 163349.7173 VDWAALS = 88171.5368 EELEC = -1235094.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 15625.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703178.4026 EKtot = 193615.4754 EPtot = -896793.8780 BOND = 9933.9626 ANGLE = 26121.5510 DIHED = 38111.1745 1-4 NB = 12607.7143 1-4 EEL = 163217.1883 VDWAALS = 88945.2951 EELEC = -1235730.7638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 15626.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703176.2696 EKtot = 193521.2452 EPtot = -896697.5148 BOND = 9900.6484 ANGLE = 26340.9043 DIHED = 37947.5925 1-4 NB = 12699.5544 1-4 EEL = 163190.8934 VDWAALS = 88368.5501 EELEC = -1235145.6578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 15627.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -703176.4778 EKtot = 193175.9660 EPtot = -896352.4439 BOND = 9888.6177 ANGLE = 26354.0001 DIHED = 37948.5837 1-4 NB = 12682.2473 1-4 EEL = 163227.9983 VDWAALS = 87726.9827 EELEC = -1234180.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 15628.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -703181.8669 EKtot = 194004.6610 EPtot = -897186.5279 BOND = 9764.4492 ANGLE = 26342.6528 DIHED = 38015.7400 1-4 NB = 12696.0552 1-4 EEL = 163113.0930 VDWAALS = 87653.9231 EELEC = -1234772.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 15629.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703178.0339 EKtot = 193525.7264 EPtot = -896703.7602 BOND = 10037.4651 ANGLE = 26308.1680 DIHED = 38084.8915 1-4 NB = 12682.8022 1-4 EEL = 163172.1288 VDWAALS = 88439.3449 EELEC = -1235428.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 15630.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703180.3712 EKtot = 193970.8609 EPtot = -897151.2321 BOND = 9937.1198 ANGLE = 25984.6911 DIHED = 37947.2690 1-4 NB = 12600.7039 1-4 EEL = 163215.9825 VDWAALS = 88302.1481 EELEC = -1235139.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 15631.000 TEMP(K) = 302.40 PRESS = 0.0 Etot = -703175.3821 EKtot = 193249.6734 EPtot = -896425.0555 BOND = 9824.2249 ANGLE = 26238.7234 DIHED = 38009.3652 1-4 NB = 12697.7480 1-4 EEL = 163186.4869 VDWAALS = 88762.6773 EELEC = -1235144.2812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 15632.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703177.4640 EKtot = 193904.1646 EPtot = -897081.6286 BOND = 9735.7384 ANGLE = 26280.5206 DIHED = 38100.6455 1-4 NB = 12637.2319 1-4 EEL = 163210.8651 VDWAALS = 87435.3815 EELEC = -1234482.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 15633.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703176.9933 EKtot = 193493.6751 EPtot = -896670.6684 BOND = 9941.1273 ANGLE = 26318.3852 DIHED = 37977.0485 1-4 NB = 12644.9676 1-4 EEL = 163367.9552 VDWAALS = 87369.1604 EELEC = -1234289.3126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 15634.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703178.7529 EKtot = 193738.6073 EPtot = -896917.3601 BOND = 9938.8093 ANGLE = 26136.5233 DIHED = 38016.9378 1-4 NB = 12683.3107 1-4 EEL = 163290.4787 VDWAALS = 88269.4387 EELEC = -1235252.8588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8473E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 15635.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703177.2059 EKtot = 193316.5156 EPtot = -896493.7215 BOND = 9910.6864 ANGLE = 26308.0019 DIHED = 37966.5740 1-4 NB = 12654.2724 1-4 EEL = 163156.5498 VDWAALS = 87649.9644 EELEC = -1234139.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 15636.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703177.7761 EKtot = 193480.8522 EPtot = -896658.6283 BOND = 9888.5074 ANGLE = 26129.8153 DIHED = 38122.5628 1-4 NB = 12661.4978 1-4 EEL = 163116.0875 VDWAALS = 87830.5388 EELEC = -1234407.6379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 15637.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703178.9946 EKtot = 193834.8287 EPtot = -897013.8233 BOND = 9839.8769 ANGLE = 26077.5379 DIHED = 37975.2161 1-4 NB = 12692.3814 1-4 EEL = 163306.0170 VDWAALS = 88905.8633 EELEC = -1235810.7159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 15638.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -703174.8685 EKtot = 193228.5304 EPtot = -896403.3989 BOND = 9753.2526 ANGLE = 26511.9291 DIHED = 37953.3903 1-4 NB = 12609.2038 1-4 EEL = 163243.4153 VDWAALS = 87894.3862 EELEC = -1234368.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 15639.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -703178.1884 EKtot = 193153.0449 EPtot = -896331.2333 BOND = 9969.8266 ANGLE = 26222.7913 DIHED = 38066.5372 1-4 NB = 12640.3766 1-4 EEL = 163276.9293 VDWAALS = 88137.6383 EELEC = -1234645.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 15640.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703175.8594 EKtot = 193837.0298 EPtot = -897012.8892 BOND = 9899.0412 ANGLE = 26309.2098 DIHED = 38120.7607 1-4 NB = 12661.4595 1-4 EEL = 163153.0050 VDWAALS = 88025.0070 EELEC = -1235181.3724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 15641.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703178.2853 EKtot = 193476.0283 EPtot = -896654.3135 BOND = 9881.8603 ANGLE = 26296.9462 DIHED = 37966.6215 1-4 NB = 12694.5036 1-4 EEL = 163175.2084 VDWAALS = 88292.8606 EELEC = -1234962.3140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 15642.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703175.5247 EKtot = 193451.9609 EPtot = -896627.4857 BOND = 10040.4454 ANGLE = 26129.0830 DIHED = 37976.7510 1-4 NB = 12632.1899 1-4 EEL = 163283.3156 VDWAALS = 87884.2476 EELEC = -1234573.5182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 15643.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703176.3830 EKtot = 193664.2465 EPtot = -896840.6295 BOND = 10043.8297 ANGLE = 26141.7853 DIHED = 37997.8640 1-4 NB = 12608.0276 1-4 EEL = 163280.5764 VDWAALS = 89150.7062 EELEC = -1236063.4187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 15644.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703174.7255 EKtot = 193468.4944 EPtot = -896643.2199 BOND = 9877.0823 ANGLE = 26204.6922 DIHED = 37962.5998 1-4 NB = 12631.4508 1-4 EEL = 163256.6660 VDWAALS = 88092.6230 EELEC = -1234668.3341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 15645.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703175.1260 EKtot = 193774.9782 EPtot = -896950.1042 BOND = 9905.1015 ANGLE = 26353.2752 DIHED = 37850.3271 1-4 NB = 12657.0191 1-4 EEL = 163095.6321 VDWAALS = 88652.9921 EELEC = -1235464.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 15646.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703181.4395 EKtot = 193809.8567 EPtot = -896991.2963 BOND = 9914.9179 ANGLE = 26141.0249 DIHED = 37830.3145 1-4 NB = 12685.7320 1-4 EEL = 163368.2379 VDWAALS = 88285.7406 EELEC = -1235217.2640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 15647.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703180.9474 EKtot = 193417.0561 EPtot = -896598.0034 BOND = 9890.2678 ANGLE = 26270.3523 DIHED = 38047.9439 1-4 NB = 12585.8485 1-4 EEL = 163357.2607 VDWAALS = 87737.1402 EELEC = -1234486.8168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 15648.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703178.9982 EKtot = 193711.5095 EPtot = -896890.5077 BOND = 9839.9754 ANGLE = 26031.1473 DIHED = 37992.1631 1-4 NB = 12673.1928 1-4 EEL = 163370.7510 VDWAALS = 87477.3734 EELEC = -1234275.1107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 15649.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703177.8093 EKtot = 193573.5117 EPtot = -896751.3210 BOND = 9886.8998 ANGLE = 26229.2015 DIHED = 37910.3575 1-4 NB = 12669.4923 1-4 EEL = 163319.4351 VDWAALS = 87944.2517 EELEC = -1234710.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8302E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 15650.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -703177.2707 EKtot = 193209.0352 EPtot = -896386.3059 BOND = 9846.3511 ANGLE = 26159.3270 DIHED = 37984.3484 1-4 NB = 12612.4772 1-4 EEL = 163209.0670 VDWAALS = 87992.7518 EELEC = -1234190.6283 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 15651.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703175.7712 EKtot = 193892.1948 EPtot = -897067.9660 BOND = 9973.9291 ANGLE = 26034.6230 DIHED = 37970.3190 1-4 NB = 12650.7664 1-4 EEL = 163249.2057 VDWAALS = 88428.1654 EELEC = -1235374.9745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 15652.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703175.8182 EKtot = 193585.8221 EPtot = -896761.6403 BOND = 9868.9288 ANGLE = 26054.7040 DIHED = 37956.7843 1-4 NB = 12676.2584 1-4 EEL = 163361.2352 VDWAALS = 87732.5307 EELEC = -1234412.0819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 15653.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703175.7854 EKtot = 193678.1874 EPtot = -896853.9728 BOND = 9969.8590 ANGLE = 26179.8009 DIHED = 37971.2807 1-4 NB = 12604.8933 1-4 EEL = 163335.1946 VDWAALS = 88091.2144 EELEC = -1235006.2157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 15654.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703176.4605 EKtot = 193559.8007 EPtot = -896736.2612 BOND = 9864.8050 ANGLE = 26202.8251 DIHED = 37900.5275 1-4 NB = 12665.8965 1-4 EEL = 163145.2112 VDWAALS = 88152.4553 EELEC = -1234667.9819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 15655.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703176.2670 EKtot = 193653.2201 EPtot = -896829.4871 BOND = 9989.5459 ANGLE = 26127.9282 DIHED = 37993.6714 1-4 NB = 12639.7424 1-4 EEL = 163222.2721 VDWAALS = 88391.5707 EELEC = -1235194.2178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8308E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 15656.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703176.3342 EKtot = 193473.5933 EPtot = -896649.9275 BOND = 9981.1016 ANGLE = 26270.8915 DIHED = 38036.0759 1-4 NB = 12597.4011 1-4 EEL = 163048.6184 VDWAALS = 87370.9153 EELEC = -1233954.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 15657.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703175.0610 EKtot = 193585.3226 EPtot = -896760.3836 BOND = 9797.9490 ANGLE = 25937.4716 DIHED = 37923.0166 1-4 NB = 12690.2366 1-4 EEL = 163329.3144 VDWAALS = 87172.7908 EELEC = -1233611.1626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 15658.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703180.5364 EKtot = 193619.2161 EPtot = -896799.7525 BOND = 9765.3143 ANGLE = 26299.8491 DIHED = 38161.1276 1-4 NB = 12725.4439 1-4 EEL = 162993.9258 VDWAALS = 87898.7359 EELEC = -1234644.1491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 15659.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703174.8921 EKtot = 193282.1419 EPtot = -896457.0340 BOND = 9908.5802 ANGLE = 26299.1288 DIHED = 37926.0863 1-4 NB = 12649.8279 1-4 EEL = 163206.8286 VDWAALS = 88049.8690 EELEC = -1234497.3548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 15660.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703177.7166 EKtot = 193402.2534 EPtot = -896579.9701 BOND = 9830.5687 ANGLE = 26070.1232 DIHED = 37980.0354 1-4 NB = 12754.8513 1-4 EEL = 163150.1088 VDWAALS = 87828.9091 EELEC = -1234194.5666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 15661.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703179.2724 EKtot = 193701.8167 EPtot = -896881.0891 BOND = 9805.8240 ANGLE = 25990.6262 DIHED = 37998.9921 1-4 NB = 12632.5907 1-4 EEL = 163276.7667 VDWAALS = 88687.6612 EELEC = -1235273.5499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 15662.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703178.5023 EKtot = 193806.3328 EPtot = -896984.8351 BOND = 9936.2282 ANGLE = 26080.5453 DIHED = 37930.6628 1-4 NB = 12633.2842 1-4 EEL = 163153.1522 VDWAALS = 88532.3347 EELEC = -1235251.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 15663.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703176.3688 EKtot = 193525.8738 EPtot = -896702.2427 BOND = 9961.9602 ANGLE = 26278.0438 DIHED = 37944.4378 1-4 NB = 12615.0338 1-4 EEL = 163213.0898 VDWAALS = 88134.1571 EELEC = -1234848.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 15664.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703177.4841 EKtot = 193666.7734 EPtot = -896844.2575 BOND = 9765.5718 ANGLE = 26324.2966 DIHED = 37986.5895 1-4 NB = 12646.5736 1-4 EEL = 163289.3638 VDWAALS = 87946.9606 EELEC = -1234803.6133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 15665.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703175.8164 EKtot = 193853.6515 EPtot = -897029.4679 BOND = 9829.4550 ANGLE = 26057.5817 DIHED = 38003.3020 1-4 NB = 12735.6976 1-4 EEL = 163413.5909 VDWAALS = 88084.2023 EELEC = -1235153.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 15666.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703177.0553 EKtot = 193648.0741 EPtot = -896825.1295 BOND = 9911.5495 ANGLE = 25918.7895 DIHED = 37967.8037 1-4 NB = 12705.5048 1-4 EEL = 163362.7080 VDWAALS = 88483.6766 EELEC = -1235175.1616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8425E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 15667.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703179.8260 EKtot = 193813.2435 EPtot = -896993.0695 BOND = 9815.5540 ANGLE = 26217.6139 DIHED = 38049.7394 1-4 NB = 12613.3957 1-4 EEL = 163077.8131 VDWAALS = 88946.1522 EELEC = -1235713.3377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 15668.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703177.6694 EKtot = 193870.8453 EPtot = -897048.5147 BOND = 9766.2733 ANGLE = 26273.2417 DIHED = 37966.0486 1-4 NB = 12635.3409 1-4 EEL = 163377.1300 VDWAALS = 88526.3650 EELEC = -1235592.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 15669.000 TEMP(K) = 302.08 PRESS = 0.0 Etot = -703171.8490 EKtot = 193048.6443 EPtot = -896220.4933 BOND = 9979.4563 ANGLE = 26378.4540 DIHED = 37923.9508 1-4 NB = 12568.7888 1-4 EEL = 163322.2990 VDWAALS = 87761.6794 EELEC = -1234155.1216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 15670.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703179.9726 EKtot = 194065.3007 EPtot = -897245.2733 BOND = 9823.1110 ANGLE = 26456.3082 DIHED = 37872.8052 1-4 NB = 12594.5475 1-4 EEL = 163088.7167 VDWAALS = 88259.6285 EELEC = -1235340.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 15671.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703179.2929 EKtot = 193721.3694 EPtot = -896900.6622 BOND = 9892.8384 ANGLE = 26349.9660 DIHED = 37877.4171 1-4 NB = 12596.9259 1-4 EEL = 163112.8192 VDWAALS = 88220.2457 EELEC = -1234950.8745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7963E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 15672.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -703178.2746 EKtot = 193164.9995 EPtot = -896343.2740 BOND = 9815.8627 ANGLE = 26388.3553 DIHED = 37982.0343 1-4 NB = 12682.1215 1-4 EEL = 163330.3476 VDWAALS = 88362.6591 EELEC = -1234904.6546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 15673.000 TEMP(K) = 304.01 PRESS = 0.0 Etot = -703182.7536 EKtot = 194279.1494 EPtot = -897461.9030 BOND = 9928.9805 ANGLE = 26232.5653 DIHED = 38006.9076 1-4 NB = 12633.1623 1-4 EEL = 163180.2474 VDWAALS = 87890.2491 EELEC = -1235334.0153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 15674.000 TEMP(K) = 303.40 PRESS = 0.0 Etot = -703181.8021 EKtot = 193888.8626 EPtot = -897070.6647 BOND = 9906.0417 ANGLE = 26170.4877 DIHED = 37814.4900 1-4 NB = 12651.6994 1-4 EEL = 163094.8992 VDWAALS = 87975.7254 EELEC = -1234684.0081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 15675.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703180.4325 EKtot = 193318.9119 EPtot = -896499.3444 BOND = 9890.1879 ANGLE = 26083.4764 DIHED = 37926.2203 1-4 NB = 12647.9247 1-4 EEL = 163163.6296 VDWAALS = 87169.0149 EELEC = -1233379.7983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 15676.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703185.9949 EKtot = 193802.4389 EPtot = -896988.4339 BOND = 9772.1275 ANGLE = 26131.5882 DIHED = 37886.7226 1-4 NB = 12651.0162 1-4 EEL = 163234.3293 VDWAALS = 88827.4674 EELEC = -1235491.6852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 15677.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703175.1015 EKtot = 193367.7752 EPtot = -896542.8767 BOND = 9928.6748 ANGLE = 26150.8252 DIHED = 37878.1105 1-4 NB = 12638.3256 1-4 EEL = 163204.1831 VDWAALS = 87616.1925 EELEC = -1233959.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8135E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 15678.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703179.8462 EKtot = 193762.0938 EPtot = -896941.9400 BOND = 9835.5510 ANGLE = 26088.8133 DIHED = 37957.7373 1-4 NB = 12602.2864 1-4 EEL = 163207.8316 VDWAALS = 88424.4709 EELEC = -1235058.6304 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 15679.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703180.3042 EKtot = 193750.1555 EPtot = -896930.4597 BOND = 9896.1359 ANGLE = 25793.1932 DIHED = 37984.4219 1-4 NB = 12651.5989 1-4 EEL = 163258.5177 VDWAALS = 87514.0185 EELEC = -1234028.3458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 15680.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -703174.2467 EKtot = 193175.3219 EPtot = -896349.5686 BOND = 9884.5698 ANGLE = 26126.0246 DIHED = 37926.4217 1-4 NB = 12717.3985 1-4 EEL = 163322.8533 VDWAALS = 88535.0771 EELEC = -1234861.9136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 15681.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703173.6344 EKtot = 193471.8308 EPtot = -896645.4652 BOND = 9883.4208 ANGLE = 26126.0645 DIHED = 37933.6804 1-4 NB = 12582.2288 1-4 EEL = 163397.4679 VDWAALS = 88132.4448 EELEC = -1234700.7724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 15682.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703180.7027 EKtot = 193305.6588 EPtot = -896486.3614 BOND = 9714.8227 ANGLE = 26202.3439 DIHED = 37911.6780 1-4 NB = 12583.5205 1-4 EEL = 163229.8516 VDWAALS = 87419.3640 EELEC = -1233547.9422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 15683.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703182.4768 EKtot = 193725.4548 EPtot = -896907.9316 BOND = 9801.5620 ANGLE = 26097.5905 DIHED = 37920.7914 1-4 NB = 12576.3308 1-4 EEL = 163367.3503 VDWAALS = 87545.3495 EELEC = -1234216.9061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 15684.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703184.4693 EKtot = 193767.3255 EPtot = -896951.7948 BOND = 9847.5323 ANGLE = 25929.9418 DIHED = 37997.8906 1-4 NB = 12684.8586 1-4 EEL = 163347.6395 VDWAALS = 88149.0076 EELEC = -1234908.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 15685.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -703180.7287 EKtot = 194041.9867 EPtot = -897222.7154 BOND = 9744.1903 ANGLE = 26005.9391 DIHED = 38003.5033 1-4 NB = 12767.5825 1-4 EEL = 163550.1204 VDWAALS = 88689.5106 EELEC = -1235983.5615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 15686.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703175.7877 EKtot = 193631.1252 EPtot = -896806.9129 BOND = 9917.7766 ANGLE = 26204.6571 DIHED = 38061.4429 1-4 NB = 12619.4328 1-4 EEL = 163230.5366 VDWAALS = 88602.4353 EELEC = -1235443.1941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8257E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 15687.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703178.3235 EKtot = 193943.4815 EPtot = -897121.8049 BOND = 9805.6102 ANGLE = 26007.5942 DIHED = 37912.6084 1-4 NB = 12645.3023 1-4 EEL = 163277.5322 VDWAALS = 87759.2820 EELEC = -1234529.7344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 15688.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703182.0679 EKtot = 193928.0150 EPtot = -897110.0828 BOND = 9793.2853 ANGLE = 25868.9245 DIHED = 37926.7325 1-4 NB = 12761.9252 1-4 EEL = 163278.9622 VDWAALS = 87930.9878 EELEC = -1234670.9003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 15689.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703175.9181 EKtot = 193460.7179 EPtot = -896636.6360 BOND = 9961.2301 ANGLE = 26447.9536 DIHED = 38049.5429 1-4 NB = 12576.1364 1-4 EEL = 163124.0886 VDWAALS = 87809.1572 EELEC = -1234604.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 15690.000 TEMP(K) = 301.87 PRESS = 0.0 Etot = -703176.8344 EKtot = 192915.9430 EPtot = -896092.7774 BOND = 9967.2617 ANGLE = 26224.0546 DIHED = 38071.9036 1-4 NB = 12688.3829 1-4 EEL = 163260.6235 VDWAALS = 87836.6147 EELEC = -1234141.6183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 15691.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -703179.5928 EKtot = 194091.6583 EPtot = -897271.2511 BOND = 9894.8124 ANGLE = 26296.9085 DIHED = 37979.3387 1-4 NB = 12634.9411 1-4 EEL = 163154.3736 VDWAALS = 87800.4767 EELEC = -1235032.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 15692.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703178.0736 EKtot = 193546.4859 EPtot = -896724.5596 BOND = 9905.0380 ANGLE = 26247.9527 DIHED = 37933.6694 1-4 NB = 12663.5454 1-4 EEL = 163142.2916 VDWAALS = 88054.1787 EELEC = -1234671.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 15693.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703179.8414 EKtot = 193433.8228 EPtot = -896613.6642 BOND = 9997.6299 ANGLE = 26113.9170 DIHED = 38022.8477 1-4 NB = 12676.6533 1-4 EEL = 163292.1938 VDWAALS = 87659.2417 EELEC = -1234376.1475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 15694.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703176.7633 EKtot = 193578.6708 EPtot = -896755.4341 BOND = 9943.7990 ANGLE = 26288.8931 DIHED = 37856.8350 1-4 NB = 12604.6351 1-4 EEL = 162997.3754 VDWAALS = 88033.8422 EELEC = -1234480.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 15695.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703177.7788 EKtot = 193676.8124 EPtot = -896854.5912 BOND = 9826.1561 ANGLE = 26365.8329 DIHED = 37936.1963 1-4 NB = 12644.8684 1-4 EEL = 163354.7445 VDWAALS = 88162.0654 EELEC = -1235144.4548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 15696.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703179.5380 EKtot = 193376.5324 EPtot = -896556.0705 BOND = 9874.1970 ANGLE = 26298.8758 DIHED = 38001.0343 1-4 NB = 12701.0401 1-4 EEL = 163260.2920 VDWAALS = 87971.2079 EELEC = -1234662.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 15697.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703177.0980 EKtot = 193532.2260 EPtot = -896709.3240 BOND = 9967.2069 ANGLE = 26281.9506 DIHED = 38071.2590 1-4 NB = 12668.7812 1-4 EEL = 163371.0078 VDWAALS = 87992.1534 EELEC = -1235061.6830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 15698.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703176.8134 EKtot = 193527.7606 EPtot = -896704.5739 BOND = 9811.1090 ANGLE = 26140.1223 DIHED = 37995.7778 1-4 NB = 12710.1285 1-4 EEL = 163355.5611 VDWAALS = 88223.7430 EELEC = -1234941.0155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 15699.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703177.5872 EKtot = 193817.7150 EPtot = -896995.3022 BOND = 10075.8926 ANGLE = 26290.7787 DIHED = 37940.9017 1-4 NB = 12588.6958 1-4 EEL = 163110.4340 VDWAALS = 87859.0274 EELEC = -1234861.0322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 15700.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703179.5113 EKtot = 193715.3277 EPtot = -896894.8390 BOND = 10002.4405 ANGLE = 26268.6398 DIHED = 37993.0070 1-4 NB = 12675.4567 1-4 EEL = 163257.2795 VDWAALS = 88140.4682 EELEC = -1235232.1308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 15701.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703176.9048 EKtot = 193443.7472 EPtot = -896620.6520 BOND = 9856.7131 ANGLE = 26496.0931 DIHED = 37962.5387 1-4 NB = 12673.2204 1-4 EEL = 163277.9799 VDWAALS = 88291.9487 EELEC = -1235179.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 15702.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703176.8641 EKtot = 193885.3197 EPtot = -897062.1839 BOND = 9955.4621 ANGLE = 26264.2099 DIHED = 38044.9490 1-4 NB = 12605.6832 1-4 EEL = 163256.1813 VDWAALS = 88394.0668 EELEC = -1235582.7362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 15703.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703177.6427 EKtot = 193759.1545 EPtot = -896936.7972 BOND = 9843.6447 ANGLE = 26138.7433 DIHED = 37975.1173 1-4 NB = 12812.8559 1-4 EEL = 163381.5796 VDWAALS = 88321.7658 EELEC = -1235410.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 15704.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703177.7777 EKtot = 193609.0249 EPtot = -896786.8026 BOND = 9967.8748 ANGLE = 26333.1321 DIHED = 38119.8633 1-4 NB = 12553.4803 1-4 EEL = 163156.4125 VDWAALS = 88782.0339 EELEC = -1235699.5995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 15705.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703175.3499 EKtot = 193637.0140 EPtot = -896812.3640 BOND = 10035.4889 ANGLE = 26239.5833 DIHED = 38036.9114 1-4 NB = 12587.1342 1-4 EEL = 163148.8173 VDWAALS = 88028.6281 EELEC = -1234888.9271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 15706.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703179.3984 EKtot = 193869.3901 EPtot = -897048.7884 BOND = 9911.2343 ANGLE = 26305.0591 DIHED = 37991.1624 1-4 NB = 12631.7281 1-4 EEL = 163235.0192 VDWAALS = 87380.8548 EELEC = -1234503.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 15707.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703180.8949 EKtot = 193943.3272 EPtot = -897124.2220 BOND = 10004.9884 ANGLE = 26123.3803 DIHED = 37972.1146 1-4 NB = 12689.9591 1-4 EEL = 163414.2157 VDWAALS = 88274.8832 EELEC = -1235603.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 15708.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -703178.3683 EKtot = 193159.3126 EPtot = -896337.6809 BOND = 9912.6529 ANGLE = 26237.7241 DIHED = 38094.6846 1-4 NB = 12639.4317 1-4 EEL = 163223.4926 VDWAALS = 88031.0573 EELEC = -1234476.7239 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 15709.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703175.7095 EKtot = 193952.9327 EPtot = -897128.6422 BOND = 10011.0663 ANGLE = 26264.3728 DIHED = 37893.5490 1-4 NB = 12584.6138 1-4 EEL = 163162.3359 VDWAALS = 88374.2407 EELEC = -1235418.8208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8410E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 15710.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703177.4599 EKtot = 193389.0508 EPtot = -896566.5107 BOND = 10024.4083 ANGLE = 26370.2941 DIHED = 37987.7413 1-4 NB = 12595.1999 1-4 EEL = 163050.2689 VDWAALS = 88321.7798 EELEC = -1234916.2031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 15711.000 TEMP(K) = 302.57 PRESS = 0.0 Etot = -703177.6224 EKtot = 193358.2037 EPtot = -896535.8261 BOND = 9907.0622 ANGLE = 26339.1671 DIHED = 38092.5598 1-4 NB = 12614.0890 1-4 EEL = 163079.2148 VDWAALS = 88205.5426 EELEC = -1234773.4616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 15712.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703177.4638 EKtot = 193803.4277 EPtot = -896980.8915 BOND = 9952.0716 ANGLE = 26187.8152 DIHED = 37959.6382 1-4 NB = 12602.7550 1-4 EEL = 163194.9639 VDWAALS = 88221.5275 EELEC = -1235099.6629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 15713.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -703175.5428 EKtot = 194087.6613 EPtot = -897263.2042 BOND = 9929.5240 ANGLE = 26141.6091 DIHED = 38076.8313 1-4 NB = 12561.1578 1-4 EEL = 163176.5598 VDWAALS = 88121.2365 EELEC = -1235270.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 15714.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703178.2014 EKtot = 193857.7318 EPtot = -897035.9332 BOND = 9919.7391 ANGLE = 26262.5044 DIHED = 37922.6560 1-4 NB = 12691.1526 1-4 EEL = 163239.0772 VDWAALS = 87575.8732 EELEC = -1234646.9358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 15715.000 TEMP(K) = 303.84 PRESS = 0.0 Etot = -703181.6396 EKtot = 194174.9214 EPtot = -897356.5609 BOND = 9872.2144 ANGLE = 26279.5454 DIHED = 37962.1771 1-4 NB = 12629.2133 1-4 EEL = 163148.3315 VDWAALS = 87290.9236 EELEC = -1234538.9662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 15716.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703179.7244 EKtot = 193643.3846 EPtot = -896823.1090 BOND = 10005.6044 ANGLE = 26234.0263 DIHED = 38028.9464 1-4 NB = 12588.6328 1-4 EEL = 163057.3677 VDWAALS = 88277.7239 EELEC = -1235015.4105 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 15717.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703179.9087 EKtot = 193428.6930 EPtot = -896608.6017 BOND = 9980.0409 ANGLE = 26261.2734 DIHED = 37950.5187 1-4 NB = 12688.1210 1-4 EEL = 163123.3048 VDWAALS = 88038.6697 EELEC = -1234650.5303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 15718.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -703179.5226 EKtot = 193192.2528 EPtot = -896371.7754 BOND = 10019.2900 ANGLE = 26155.4670 DIHED = 38052.3919 1-4 NB = 12623.9716 1-4 EEL = 163095.0834 VDWAALS = 87682.7342 EELEC = -1234000.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 15719.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703178.5633 EKtot = 193813.7308 EPtot = -896992.2941 BOND = 9940.2581 ANGLE = 26273.6597 DIHED = 37993.1936 1-4 NB = 12694.1397 1-4 EEL = 163146.8387 VDWAALS = 87656.6070 EELEC = -1234696.9910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 15720.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703179.7987 EKtot = 193568.3433 EPtot = -896748.1420 BOND = 9946.0804 ANGLE = 26238.4967 DIHED = 37890.7472 1-4 NB = 12694.6814 1-4 EEL = 163159.3646 VDWAALS = 88431.7084 EELEC = -1235109.2207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 15721.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703178.6634 EKtot = 193767.9862 EPtot = -896946.6496 BOND = 10009.9384 ANGLE = 26172.6269 DIHED = 38007.1360 1-4 NB = 12699.8326 1-4 EEL = 163125.5704 VDWAALS = 88268.4399 EELEC = -1235230.1937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 15722.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -703177.1448 EKtot = 193260.0548 EPtot = -896437.1996 BOND = 9977.4908 ANGLE = 26548.4732 DIHED = 38029.2960 1-4 NB = 12565.2142 1-4 EEL = 163140.7692 VDWAALS = 88361.5701 EELEC = -1235060.0132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 15723.000 TEMP(K) = 303.45 PRESS = 0.0 Etot = -703181.0007 EKtot = 193920.8972 EPtot = -897101.8979 BOND = 10001.0998 ANGLE = 26140.0769 DIHED = 37952.6998 1-4 NB = 12594.3474 1-4 EEL = 163161.7864 VDWAALS = 88418.6807 EELEC = -1235370.5889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 15724.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703177.5505 EKtot = 193702.2131 EPtot = -896879.7636 BOND = 10028.2632 ANGLE = 26377.4942 DIHED = 38023.2288 1-4 NB = 12650.4999 1-4 EEL = 163145.9323 VDWAALS = 88011.6171 EELEC = -1235116.7990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 15725.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703180.6895 EKtot = 193752.3151 EPtot = -896933.0046 BOND = 9989.0304 ANGLE = 26215.9858 DIHED = 38060.7711 1-4 NB = 12629.4273 1-4 EEL = 163224.1820 VDWAALS = 87956.3506 EELEC = -1235008.7519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 15726.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703179.7511 EKtot = 193764.8711 EPtot = -896944.6222 BOND = 9956.7196 ANGLE = 26175.1348 DIHED = 38085.2254 1-4 NB = 12658.5854 1-4 EEL = 163240.5038 VDWAALS = 88167.5483 EELEC = -1235228.3393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 15727.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703177.3576 EKtot = 193936.2087 EPtot = -897113.5662 BOND = 9796.5080 ANGLE = 26282.2097 DIHED = 37943.9828 1-4 NB = 12743.0839 1-4 EEL = 163482.2218 VDWAALS = 88127.7944 EELEC = -1235489.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 15728.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -703177.3982 EKtot = 193287.8818 EPtot = -896465.2800 BOND = 9963.2711 ANGLE = 26203.5073 DIHED = 38005.9428 1-4 NB = 12664.5203 1-4 EEL = 163358.3472 VDWAALS = 87641.6941 EELEC = -1234302.5627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 15729.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703179.8641 EKtot = 193599.2640 EPtot = -896779.1281 BOND = 9876.4436 ANGLE = 26297.2979 DIHED = 37950.2975 1-4 NB = 12647.1640 1-4 EEL = 163319.3883 VDWAALS = 88013.1642 EELEC = -1234882.8835 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 15730.000 TEMP(K) = 302.27 PRESS = 0.0 Etot = -703176.2952 EKtot = 193170.2667 EPtot = -896346.5619 BOND = 9861.6493 ANGLE = 26270.1306 DIHED = 38090.6284 1-4 NB = 12649.7317 1-4 EEL = 163221.5663 VDWAALS = 88055.0100 EELEC = -1234495.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 15731.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703174.2555 EKtot = 193762.5124 EPtot = -896936.7679 BOND = 9949.1906 ANGLE = 26177.2548 DIHED = 38119.2733 1-4 NB = 12683.3627 1-4 EEL = 163252.7928 VDWAALS = 88168.1976 EELEC = -1235286.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 15732.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703178.4478 EKtot = 193819.9027 EPtot = -896998.3504 BOND = 9952.2338 ANGLE = 26128.0682 DIHED = 37904.1647 1-4 NB = 12687.2977 1-4 EEL = 163136.8164 VDWAALS = 87995.8359 EELEC = -1234802.7671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 15733.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703175.4975 EKtot = 193754.6872 EPtot = -896930.1847 BOND = 9890.0035 ANGLE = 26223.2581 DIHED = 38010.5904 1-4 NB = 12575.7979 1-4 EEL = 163259.0269 VDWAALS = 88646.6616 EELEC = -1235535.5232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 15734.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703180.7842 EKtot = 193449.1571 EPtot = -896629.9413 BOND = 9959.0999 ANGLE = 26306.6561 DIHED = 37937.6730 1-4 NB = 12639.7759 1-4 EEL = 163205.2390 VDWAALS = 87532.3993 EELEC = -1234210.7844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 15735.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703178.8477 EKtot = 193313.7161 EPtot = -896492.5638 BOND = 9900.6649 ANGLE = 26281.3429 DIHED = 38024.7703 1-4 NB = 12633.4517 1-4 EEL = 163267.3640 VDWAALS = 87457.8260 EELEC = -1234057.9837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8165E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 15736.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703181.2259 EKtot = 193789.0669 EPtot = -896970.2928 BOND = 9942.8333 ANGLE = 26140.6051 DIHED = 37918.8492 1-4 NB = 12729.7175 1-4 EEL = 163458.3081 VDWAALS = 88612.4054 EELEC = -1235773.0115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 15737.000 TEMP(K) = 302.09 PRESS = 0.0 Etot = -703175.9829 EKtot = 193052.6191 EPtot = -896228.6020 BOND = 9946.3687 ANGLE = 26225.9217 DIHED = 38051.6974 1-4 NB = 12680.9411 1-4 EEL = 163312.0659 VDWAALS = 88699.7298 EELEC = -1235145.3266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 15738.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703174.9346 EKtot = 193600.9481 EPtot = -896775.8827 BOND = 10083.1177 ANGLE = 26321.5007 DIHED = 37966.8050 1-4 NB = 12552.1367 1-4 EEL = 163258.2559 VDWAALS = 88865.5039 EELEC = -1235823.2026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8437E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 15739.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703177.2265 EKtot = 193822.0124 EPtot = -896999.2389 BOND = 9838.1770 ANGLE = 26411.3852 DIHED = 38043.1173 1-4 NB = 12716.6045 1-4 EEL = 163397.7393 VDWAALS = 87948.5655 EELEC = -1235354.8277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 15740.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703179.5867 EKtot = 193952.8423 EPtot = -897132.4290 BOND = 9988.3024 ANGLE = 26282.6423 DIHED = 38052.0580 1-4 NB = 12664.2129 1-4 EEL = 163295.0621 VDWAALS = 88060.8537 EELEC = -1235475.5605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 15741.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703176.2769 EKtot = 193632.0404 EPtot = -896808.3173 BOND = 9939.4362 ANGLE = 26394.4510 DIHED = 38003.4179 1-4 NB = 12648.1009 1-4 EEL = 163245.5913 VDWAALS = 88843.7779 EELEC = -1235883.0924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 15742.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703177.8577 EKtot = 193244.2648 EPtot = -896422.1225 BOND = 9909.3637 ANGLE = 26566.1637 DIHED = 37978.0918 1-4 NB = 12652.4136 1-4 EEL = 162963.4028 VDWAALS = 87250.6960 EELEC = -1233742.2540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 15743.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -703180.3458 EKtot = 194006.5084 EPtot = -897186.8542 BOND = 9899.2613 ANGLE = 26276.3927 DIHED = 37974.3334 1-4 NB = 12692.7684 1-4 EEL = 163286.1982 VDWAALS = 88650.1972 EELEC = -1235966.0053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 15744.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703178.3534 EKtot = 193912.2095 EPtot = -897090.5629 BOND = 9891.3547 ANGLE = 26306.9683 DIHED = 38013.9383 1-4 NB = 12638.6072 1-4 EEL = 163181.7521 VDWAALS = 88133.7351 EELEC = -1235256.9187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8193E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 15745.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703182.4990 EKtot = 194013.8093 EPtot = -897196.3082 BOND = 9843.1308 ANGLE = 26346.6772 DIHED = 38063.0309 1-4 NB = 12663.5317 1-4 EEL = 163392.1410 VDWAALS = 88269.3806 EELEC = -1235774.2004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 15746.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703180.4364 EKtot = 193685.3179 EPtot = -896865.7543 BOND = 9838.4522 ANGLE = 26257.3409 DIHED = 38020.0695 1-4 NB = 12641.7610 1-4 EEL = 163237.2770 VDWAALS = 87849.6113 EELEC = -1234710.2662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 15747.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703180.3290 EKtot = 193416.4408 EPtot = -896596.7699 BOND = 9904.8670 ANGLE = 26372.8537 DIHED = 37982.7203 1-4 NB = 12704.9244 1-4 EEL = 163274.8489 VDWAALS = 87026.1042 EELEC = -1233863.0883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 15748.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703174.3741 EKtot = 193561.5986 EPtot = -896735.9728 BOND = 9895.9620 ANGLE = 26381.8972 DIHED = 38010.0221 1-4 NB = 12676.5390 1-4 EEL = 163250.4991 VDWAALS = 88513.4861 EELEC = -1235464.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 15749.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703182.0587 EKtot = 193373.4835 EPtot = -896555.5423 BOND = 9847.2652 ANGLE = 26337.4086 DIHED = 37901.9996 1-4 NB = 12657.4080 1-4 EEL = 162906.5352 VDWAALS = 87533.1341 EELEC = -1233739.2930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 15750.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703180.0726 EKtot = 193741.4840 EPtot = -896921.5567 BOND = 9999.5249 ANGLE = 26153.2431 DIHED = 38067.6796 1-4 NB = 12598.6786 1-4 EEL = 163014.0599 VDWAALS = 88005.6727 EELEC = -1234760.4154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 15751.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703176.7437 EKtot = 193541.1189 EPtot = -896717.8627 BOND = 9992.0883 ANGLE = 26374.6891 DIHED = 38097.9763 1-4 NB = 12587.3215 1-4 EEL = 163107.1070 VDWAALS = 88096.2362 EELEC = -1234973.2810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 15752.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703179.8411 EKtot = 193457.7139 EPtot = -896637.5550 BOND = 9890.9238 ANGLE = 26216.6460 DIHED = 38063.6786 1-4 NB = 12713.8794 1-4 EEL = 163373.7270 VDWAALS = 87954.8053 EELEC = -1234851.2150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 15753.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703177.6245 EKtot = 193577.1216 EPtot = -896754.7461 BOND = 10012.6565 ANGLE = 26241.1613 DIHED = 37995.8539 1-4 NB = 12565.6171 1-4 EEL = 163330.7713 VDWAALS = 88384.4551 EELEC = -1235285.2611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 15754.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703175.6243 EKtot = 193456.7271 EPtot = -896632.3515 BOND = 9781.0221 ANGLE = 26205.1899 DIHED = 38058.2185 1-4 NB = 12685.0996 1-4 EEL = 163316.4235 VDWAALS = 87997.3484 EELEC = -1234675.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 15755.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703176.2327 EKtot = 193406.9051 EPtot = -896583.1378 BOND = 10007.7717 ANGLE = 26220.1678 DIHED = 38108.7454 1-4 NB = 12659.7225 1-4 EEL = 163291.5286 VDWAALS = 88325.1740 EELEC = -1235196.2478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 15756.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703179.1046 EKtot = 193605.9968 EPtot = -896785.1014 BOND = 9962.0386 ANGLE = 26020.3541 DIHED = 38013.0720 1-4 NB = 12673.6982 1-4 EEL = 163131.0772 VDWAALS = 88428.6928 EELEC = -1235014.0342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 15757.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703176.3632 EKtot = 193849.6968 EPtot = -897026.0600 BOND = 9907.7523 ANGLE = 26270.8575 DIHED = 37872.9548 1-4 NB = 12603.3538 1-4 EEL = 163196.1072 VDWAALS = 88465.8952 EELEC = -1235342.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 15758.000 TEMP(K) = 302.37 PRESS = 0.0 Etot = -703179.7957 EKtot = 193235.0896 EPtot = -896414.8853 BOND = 10038.0044 ANGLE = 26106.7948 DIHED = 37933.4806 1-4 NB = 12670.3879 1-4 EEL = 163050.5478 VDWAALS = 88668.0608 EELEC = -1234882.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8237E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 15759.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703176.1704 EKtot = 193627.1955 EPtot = -896803.3659 BOND = 9935.8129 ANGLE = 26479.9053 DIHED = 37887.1184 1-4 NB = 12661.0726 1-4 EEL = 163146.9057 VDWAALS = 86809.4902 EELEC = -1233723.6710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 15760.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -703174.7164 EKtot = 193005.9759 EPtot = -896180.6923 BOND = 9987.6398 ANGLE = 26185.6665 DIHED = 37988.9882 1-4 NB = 12688.7045 1-4 EEL = 163369.8144 VDWAALS = 87838.5798 EELEC = -1234240.0855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 15761.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703177.1765 EKtot = 193812.6825 EPtot = -896989.8590 BOND = 9911.5412 ANGLE = 26233.0450 DIHED = 37994.8844 1-4 NB = 12627.3977 1-4 EEL = 163293.5737 VDWAALS = 87297.8599 EELEC = -1234348.1608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 15762.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703177.6612 EKtot = 193759.3236 EPtot = -896936.9848 BOND = 9998.9919 ANGLE = 26214.4451 DIHED = 38058.1049 1-4 NB = 12628.4189 1-4 EEL = 163110.9009 VDWAALS = 88334.5043 EELEC = -1235282.3508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 15763.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -703178.5860 EKtot = 193291.3637 EPtot = -896469.9497 BOND = 9865.5154 ANGLE = 26141.0626 DIHED = 37987.0779 1-4 NB = 12635.0514 1-4 EEL = 163257.9198 VDWAALS = 87820.5989 EELEC = -1234177.1757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 15764.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703181.8343 EKtot = 193868.9272 EPtot = -897050.7615 BOND = 9928.4083 ANGLE = 26083.8160 DIHED = 38073.5419 1-4 NB = 12708.5861 1-4 EEL = 163149.1814 VDWAALS = 88487.8775 EELEC = -1235482.1725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 15765.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703178.0459 EKtot = 193657.6602 EPtot = -896835.7062 BOND = 9838.2422 ANGLE = 26161.9581 DIHED = 38093.3678 1-4 NB = 12722.2705 1-4 EEL = 163379.0453 VDWAALS = 88166.9713 EELEC = -1235197.5614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 15766.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703176.5799 EKtot = 193945.7789 EPtot = -897122.3587 BOND = 9917.5281 ANGLE = 26086.4788 DIHED = 38061.8101 1-4 NB = 12642.0993 1-4 EEL = 163211.8185 VDWAALS = 88069.1270 EELEC = -1235111.2205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 15767.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703175.5765 EKtot = 193502.3691 EPtot = -896677.9456 BOND = 9972.0469 ANGLE = 26190.3125 DIHED = 38115.2018 1-4 NB = 12674.3767 1-4 EEL = 163401.9167 VDWAALS = 89112.7251 EELEC = -1236144.5253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 15768.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703174.4524 EKtot = 193675.5253 EPtot = -896849.9777 BOND = 9945.2803 ANGLE = 26214.7245 DIHED = 38019.1582 1-4 NB = 12622.3390 1-4 EEL = 163217.4353 VDWAALS = 87816.1516 EELEC = -1234685.0667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 15769.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703175.4037 EKtot = 193842.6201 EPtot = -897018.0238 BOND = 9960.5472 ANGLE = 26196.3961 DIHED = 37982.7069 1-4 NB = 12684.7584 1-4 EEL = 163296.3086 VDWAALS = 88060.0311 EELEC = -1235198.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9027E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 15770.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703175.7071 EKtot = 193526.3562 EPtot = -896702.0633 BOND = 9891.8845 ANGLE = 26435.1029 DIHED = 38045.9506 1-4 NB = 12615.4493 1-4 EEL = 163021.6920 VDWAALS = 87648.3431 EELEC = -1234360.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 15771.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703175.9745 EKtot = 193685.1584 EPtot = -896861.1330 BOND = 9859.6846 ANGLE = 26452.1739 DIHED = 38009.1134 1-4 NB = 12654.9540 1-4 EEL = 163186.8290 VDWAALS = 88481.7246 EELEC = -1235505.6125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 15772.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703176.5337 EKtot = 193886.8024 EPtot = -897063.3361 BOND = 9904.2933 ANGLE = 26455.2212 DIHED = 38007.0037 1-4 NB = 12640.6883 1-4 EEL = 163295.6851 VDWAALS = 88727.4502 EELEC = -1236093.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 15773.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703177.7065 EKtot = 193956.5313 EPtot = -897134.2378 BOND = 9900.7335 ANGLE = 26448.4357 DIHED = 38045.9775 1-4 NB = 12664.4349 1-4 EEL = 163220.6743 VDWAALS = 88601.5744 EELEC = -1236016.0681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 15774.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703178.2636 EKtot = 193991.1725 EPtot = -897169.4361 BOND = 10067.2074 ANGLE = 26078.3590 DIHED = 37996.9925 1-4 NB = 12635.0551 1-4 EEL = 163063.6841 VDWAALS = 88539.5104 EELEC = -1235550.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 15775.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703177.2789 EKtot = 193728.0812 EPtot = -896905.3600 BOND = 9898.2794 ANGLE = 26091.2727 DIHED = 38085.8955 1-4 NB = 12720.4817 1-4 EEL = 163286.7242 VDWAALS = 88263.8510 EELEC = -1235251.8645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 15776.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -703174.4958 EKtot = 193226.2076 EPtot = -896400.7034 BOND = 9941.8900 ANGLE = 26207.9849 DIHED = 37919.9972 1-4 NB = 12730.2796 1-4 EEL = 163228.4165 VDWAALS = 88246.0852 EELEC = -1234675.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 15777.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703177.2823 EKtot = 193775.7723 EPtot = -896953.0547 BOND = 9926.8832 ANGLE = 26295.6290 DIHED = 38014.5676 1-4 NB = 12622.0498 1-4 EEL = 163218.7050 VDWAALS = 88120.7792 EELEC = -1235151.6684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8204E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 15778.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703175.8474 EKtot = 193716.4977 EPtot = -896892.3451 BOND = 9911.1002 ANGLE = 26303.4757 DIHED = 37969.7628 1-4 NB = 12721.1886 1-4 EEL = 163272.6943 VDWAALS = 87529.3264 EELEC = -1234599.8931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 15779.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703175.2331 EKtot = 193823.7588 EPtot = -896998.9919 BOND = 9983.9498 ANGLE = 26142.3305 DIHED = 38068.5579 1-4 NB = 12686.8861 1-4 EEL = 163066.1359 VDWAALS = 87990.3612 EELEC = -1234937.2133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 15780.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703178.4915 EKtot = 193428.8905 EPtot = -896607.3820 BOND = 10045.0246 ANGLE = 26246.7263 DIHED = 38046.2047 1-4 NB = 12675.2710 1-4 EEL = 163199.5626 VDWAALS = 89090.8831 EELEC = -1235911.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8145E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 15781.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703177.9359 EKtot = 193926.9605 EPtot = -897104.8964 BOND = 9796.2091 ANGLE = 26257.3584 DIHED = 38016.5288 1-4 NB = 12666.6069 1-4 EEL = 163234.7095 VDWAALS = 87935.4701 EELEC = -1235011.7791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 15782.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703178.4590 EKtot = 193761.0374 EPtot = -896939.4964 BOND = 9935.8205 ANGLE = 26108.2071 DIHED = 38009.3780 1-4 NB = 12702.9886 1-4 EEL = 163489.6214 VDWAALS = 88351.2601 EELEC = -1235536.7721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 15783.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703179.5682 EKtot = 193653.2320 EPtot = -896832.8001 BOND = 9897.6061 ANGLE = 26340.0609 DIHED = 37983.0974 1-4 NB = 12613.7202 1-4 EEL = 163067.1303 VDWAALS = 87323.8555 EELEC = -1234058.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8449E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 15784.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703174.7747 EKtot = 193765.2820 EPtot = -896940.0567 BOND = 9861.1872 ANGLE = 26146.4968 DIHED = 37982.0212 1-4 NB = 12638.9632 1-4 EEL = 163395.7117 VDWAALS = 87830.6852 EELEC = -1234795.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 15785.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -703177.3035 EKtot = 193257.3476 EPtot = -896434.6511 BOND = 10047.1859 ANGLE = 26193.4424 DIHED = 37968.6455 1-4 NB = 12594.2029 1-4 EEL = 163176.4587 VDWAALS = 88182.3355 EELEC = -1234596.9220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 15786.000 TEMP(K) = 302.18 PRESS = 0.0 Etot = -703175.9098 EKtot = 193109.2014 EPtot = -896285.1112 BOND = 9865.7458 ANGLE = 26353.2274 DIHED = 37909.6961 1-4 NB = 12616.7605 1-4 EEL = 163201.7498 VDWAALS = 88615.2791 EELEC = -1234847.5699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 15787.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703177.2324 EKtot = 193639.2694 EPtot = -896816.5018 BOND = 10006.5832 ANGLE = 25986.8047 DIHED = 37946.6680 1-4 NB = 12616.1796 1-4 EEL = 163288.9101 VDWAALS = 88590.9670 EELEC = -1235252.6145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 15788.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703173.9285 EKtot = 193718.2358 EPtot = -896892.1643 BOND = 9894.4746 ANGLE = 26190.3861 DIHED = 37950.0757 1-4 NB = 12630.4255 1-4 EEL = 163232.9001 VDWAALS = 87910.2080 EELEC = -1234700.6343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 15789.000 TEMP(K) = 302.13 PRESS = 0.0 Etot = -703171.7217 EKtot = 193080.5302 EPtot = -896252.2519 BOND = 9854.8466 ANGLE = 26275.6849 DIHED = 37888.8362 1-4 NB = 12646.3442 1-4 EEL = 163407.0863 VDWAALS = 87691.3241 EELEC = -1234016.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 15790.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -703176.6394 EKtot = 193202.6761 EPtot = -896379.3154 BOND = 9961.2508 ANGLE = 26092.2416 DIHED = 38112.6108 1-4 NB = 12620.8018 1-4 EEL = 163295.5874 VDWAALS = 88096.9623 EELEC = -1234558.7700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 15791.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703179.3012 EKtot = 193838.0676 EPtot = -897017.3687 BOND = 9869.6934 ANGLE = 26143.6652 DIHED = 37923.1753 1-4 NB = 12730.9987 1-4 EEL = 163473.9073 VDWAALS = 87821.3918 EELEC = -1234980.2005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 15792.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703178.0081 EKtot = 193938.7904 EPtot = -897116.7985 BOND = 9728.0082 ANGLE = 25924.4150 DIHED = 37982.4963 1-4 NB = 12590.2573 1-4 EEL = 163293.1582 VDWAALS = 87599.9040 EELEC = -1234235.0374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 15793.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703173.4109 EKtot = 193416.5662 EPtot = -896589.9772 BOND = 9869.5599 ANGLE = 26046.6822 DIHED = 37958.1913 1-4 NB = 12657.3089 1-4 EEL = 163370.1004 VDWAALS = 87508.8865 EELEC = -1234000.7063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 15794.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703177.3619 EKtot = 193823.6649 EPtot = -897001.0268 BOND = 9784.6001 ANGLE = 26279.3193 DIHED = 37953.3013 1-4 NB = 12619.9223 1-4 EEL = 163089.1262 VDWAALS = 87848.2218 EELEC = -1234575.5178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 15795.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703176.9919 EKtot = 193246.2657 EPtot = -896423.2576 BOND = 9809.1774 ANGLE = 26097.0218 DIHED = 37993.6839 1-4 NB = 12678.4215 1-4 EEL = 163528.5999 VDWAALS = 87951.9172 EELEC = -1234482.0793 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 15796.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703177.3104 EKtot = 193786.4385 EPtot = -896963.7490 BOND = 9870.2106 ANGLE = 26120.9485 DIHED = 37862.0404 1-4 NB = 12676.8804 1-4 EEL = 163300.0497 VDWAALS = 88259.8667 EELEC = -1235053.7452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 15797.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703176.1769 EKtot = 193667.7633 EPtot = -896843.9401 BOND = 9864.7124 ANGLE = 26133.4680 DIHED = 37959.6322 1-4 NB = 12616.7377 1-4 EEL = 163407.0612 VDWAALS = 88154.2097 EELEC = -1234979.7614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8371E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 15798.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703174.9185 EKtot = 193388.6676 EPtot = -896563.5861 BOND = 9970.8563 ANGLE = 26232.8138 DIHED = 37980.1920 1-4 NB = 12581.0413 1-4 EEL = 163235.0321 VDWAALS = 88287.3483 EELEC = -1234850.8698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 15799.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703175.5852 EKtot = 193461.1097 EPtot = -896636.6949 BOND = 9907.7320 ANGLE = 26118.3949 DIHED = 38099.0723 1-4 NB = 12621.6529 1-4 EEL = 163336.1650 VDWAALS = 88278.9076 EELEC = -1234998.6197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 15800.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703178.5853 EKtot = 193673.5091 EPtot = -896852.0943 BOND = 9978.7293 ANGLE = 26163.8309 DIHED = 38075.1535 1-4 NB = 12669.3029 1-4 EEL = 163145.6159 VDWAALS = 88201.1707 EELEC = -1235085.8976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8285E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 501000 TIME(PS) = 15801.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703179.8417 EKtot = 193951.1670 EPtot = -897131.0088 BOND = 9954.7408 ANGLE = 26245.3748 DIHED = 38029.6856 1-4 NB = 12662.0036 1-4 EEL = 163066.1154 VDWAALS = 87856.3474 EELEC = -1234945.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 502000 TIME(PS) = 15802.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703176.8147 EKtot = 193560.8578 EPtot = -896737.6726 BOND = 9804.1226 ANGLE = 26317.9164 DIHED = 38043.5471 1-4 NB = 12654.2482 1-4 EEL = 163339.0181 VDWAALS = 87790.4123 EELEC = -1234686.9373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 503000 TIME(PS) = 15803.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703178.1599 EKtot = 193745.2300 EPtot = -896923.3898 BOND = 9989.6760 ANGLE = 26154.2267 DIHED = 37885.6262 1-4 NB = 12628.9217 1-4 EEL = 163424.8450 VDWAALS = 88959.6442 EELEC = -1235966.3296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 504000 TIME(PS) = 15804.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703175.9477 EKtot = 193762.6642 EPtot = -896938.6119 BOND = 10040.2949 ANGLE = 26148.4994 DIHED = 37989.9134 1-4 NB = 12651.7723 1-4 EEL = 163165.8212 VDWAALS = 88628.4358 EELEC = -1235563.3489 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 505000 TIME(PS) = 15805.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703178.2593 EKtot = 193670.6305 EPtot = -896848.8897 BOND = 9864.8195 ANGLE = 26356.4321 DIHED = 37955.7316 1-4 NB = 12621.0566 1-4 EEL = 162955.8460 VDWAALS = 87554.9227 EELEC = -1234157.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 506000 TIME(PS) = 15806.000 TEMP(K) = 303.65 PRESS = 0.0 Etot = -703177.9693 EKtot = 194053.1581 EPtot = -897231.1274 BOND = 9884.2374 ANGLE = 26100.5973 DIHED = 38035.0344 1-4 NB = 12672.2641 1-4 EEL = 163036.6994 VDWAALS = 87678.3823 EELEC = -1234638.3422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8249E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 507000 TIME(PS) = 15807.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703173.6507 EKtot = 193414.3293 EPtot = -896587.9800 BOND = 9915.8866 ANGLE = 26271.5475 DIHED = 37999.2878 1-4 NB = 12714.3860 1-4 EEL = 163237.6120 VDWAALS = 88478.5675 EELEC = -1235205.2675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8293E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 508000 TIME(PS) = 15808.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703180.7579 EKtot = 193832.2101 EPtot = -897012.9680 BOND = 9823.7130 ANGLE = 26048.4919 DIHED = 38081.9332 1-4 NB = 12758.9337 1-4 EEL = 163359.1876 VDWAALS = 88617.0084 EELEC = -1235702.2360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 509000 TIME(PS) = 15809.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703180.2472 EKtot = 193678.0982 EPtot = -896858.3454 BOND = 9971.1494 ANGLE = 25821.4889 DIHED = 37911.7105 1-4 NB = 12733.7577 1-4 EEL = 163507.5199 VDWAALS = 88834.7043 EELEC = -1235638.6761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8572E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 510000 TIME(PS) = 15810.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703174.5942 EKtot = 193469.4368 EPtot = -896644.0311 BOND = 9926.0986 ANGLE = 26230.7182 DIHED = 38076.0808 1-4 NB = 12621.7271 1-4 EEL = 163154.2164 VDWAALS = 87902.1345 EELEC = -1234555.0067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 511000 TIME(PS) = 15811.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703180.1101 EKtot = 193655.1543 EPtot = -896835.2644 BOND = 9868.5864 ANGLE = 26155.2169 DIHED = 37933.2309 1-4 NB = 12665.5930 1-4 EEL = 163128.5274 VDWAALS = 87244.5382 EELEC = -1233830.9572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 512000 TIME(PS) = 15812.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703176.4697 EKtot = 193649.3970 EPtot = -896825.8667 BOND = 9906.7583 ANGLE = 26151.0837 DIHED = 37986.3946 1-4 NB = 12606.5479 1-4 EEL = 163142.6602 VDWAALS = 88777.3608 EELEC = -1235396.6722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8157E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 513000 TIME(PS) = 15813.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703176.8034 EKtot = 193963.7745 EPtot = -897140.5779 BOND = 9986.8337 ANGLE = 26257.2942 DIHED = 37876.9590 1-4 NB = 12557.7621 1-4 EEL = 163082.2199 VDWAALS = 88527.9020 EELEC = -1235429.5487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8378E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 514000 TIME(PS) = 15814.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703178.0988 EKtot = 193769.0093 EPtot = -896947.1080 BOND = 9912.1134 ANGLE = 26141.7195 DIHED = 37963.2154 1-4 NB = 12657.9103 1-4 EEL = 163418.0915 VDWAALS = 88152.4386 EELEC = -1235192.5967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 515000 TIME(PS) = 15815.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703175.2963 EKtot = 193490.4350 EPtot = -896665.7313 BOND = 9776.7332 ANGLE = 26241.8677 DIHED = 38044.5729 1-4 NB = 12618.6614 1-4 EEL = 163258.0562 VDWAALS = 87657.4342 EELEC = -1234263.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 516000 TIME(PS) = 15816.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703177.1073 EKtot = 193609.5671 EPtot = -896786.6743 BOND = 9835.8240 ANGLE = 26168.7006 DIHED = 37906.9514 1-4 NB = 12576.6699 1-4 EEL = 163278.6593 VDWAALS = 88614.5759 EELEC = -1235168.0554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 517000 TIME(PS) = 15817.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -703181.5307 EKtot = 193295.0546 EPtot = -896476.5853 BOND = 9678.4743 ANGLE = 26039.6998 DIHED = 37911.1900 1-4 NB = 12689.7546 1-4 EEL = 163364.1754 VDWAALS = 88346.6154 EELEC = -1234506.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8448E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 518000 TIME(PS) = 15818.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703176.7167 EKtot = 193666.5453 EPtot = -896843.2620 BOND = 9955.5873 ANGLE = 26141.8568 DIHED = 37942.4928 1-4 NB = 12654.1852 1-4 EEL = 163321.7670 VDWAALS = 88495.6441 EELEC = -1235354.7953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 519000 TIME(PS) = 15819.000 TEMP(K) = 302.86 PRESS = 0.0 Etot = -703176.7755 EKtot = 193545.3518 EPtot = -896722.1273 BOND = 9797.3063 ANGLE = 26278.1995 DIHED = 37900.2471 1-4 NB = 12675.2354 1-4 EEL = 163303.2624 VDWAALS = 88005.5410 EELEC = -1234681.9191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 520000 TIME(PS) = 15820.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703177.7572 EKtot = 193409.9898 EPtot = -896587.7470 BOND = 9989.4320 ANGLE = 26133.8667 DIHED = 37949.0838 1-4 NB = 12674.8168 1-4 EEL = 163203.7401 VDWAALS = 88447.6092 EELEC = -1234986.2956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 521000 TIME(PS) = 15821.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -703179.0369 EKtot = 193151.9948 EPtot = -896331.0317 BOND = 9812.0584 ANGLE = 26173.2303 DIHED = 38176.5782 1-4 NB = 12675.3457 1-4 EEL = 163261.3520 VDWAALS = 87720.7644 EELEC = -1234150.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 522000 TIME(PS) = 15822.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703176.5703 EKtot = 193580.4171 EPtot = -896756.9874 BOND = 9896.7523 ANGLE = 26084.1426 DIHED = 37998.3871 1-4 NB = 12628.8714 1-4 EEL = 163318.8468 VDWAALS = 87627.6008 EELEC = -1234311.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 523000 TIME(PS) = 15823.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703176.7113 EKtot = 193488.7356 EPtot = -896665.4469 BOND = 9780.2571 ANGLE = 26257.5623 DIHED = 37910.1126 1-4 NB = 12603.0547 1-4 EEL = 163007.9859 VDWAALS = 87655.2749 EELEC = -1233879.6945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 524000 TIME(PS) = 15824.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703174.4885 EKtot = 193708.2235 EPtot = -896882.7120 BOND = 10044.4684 ANGLE = 25889.9730 DIHED = 38054.9605 1-4 NB = 12543.6411 1-4 EEL = 163290.7554 VDWAALS = 87534.9665 EELEC = -1234241.4768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 525000 TIME(PS) = 15825.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703174.6906 EKtot = 193537.4557 EPtot = -896712.1463 BOND = 9996.6200 ANGLE = 26115.7274 DIHED = 37844.9730 1-4 NB = 12657.9129 1-4 EEL = 163247.4867 VDWAALS = 87884.8758 EELEC = -1234459.7422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 526000 TIME(PS) = 15826.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703177.6819 EKtot = 193501.0859 EPtot = -896678.7679 BOND = 9842.2342 ANGLE = 26123.9677 DIHED = 37959.9247 1-4 NB = 12612.1188 1-4 EEL = 163267.7942 VDWAALS = 88750.1300 EELEC = -1235234.9376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 527000 TIME(PS) = 15827.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703177.2661 EKtot = 193540.4148 EPtot = -896717.6809 BOND = 10108.8880 ANGLE = 26162.6709 DIHED = 37953.1131 1-4 NB = 12593.0482 1-4 EEL = 163183.3978 VDWAALS = 88592.3942 EELEC = -1235311.1930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 528000 TIME(PS) = 15828.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -703177.1719 EKtot = 193125.6923 EPtot = -896302.8642 BOND = 9970.9734 ANGLE = 26300.8148 DIHED = 38032.2976 1-4 NB = 12641.2109 1-4 EEL = 163175.0369 VDWAALS = 87956.2072 EELEC = -1234379.4050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 529000 TIME(PS) = 15829.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703180.4047 EKtot = 193652.1294 EPtot = -896832.5341 BOND = 9984.7144 ANGLE = 25979.8552 DIHED = 38053.6437 1-4 NB = 12576.6270 1-4 EEL = 162974.4946 VDWAALS = 87697.4435 EELEC = -1234099.3125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 530000 TIME(PS) = 15830.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -703179.3234 EKtot = 194234.8052 EPtot = -897414.1286 BOND = 10013.7673 ANGLE = 26252.0495 DIHED = 38036.0702 1-4 NB = 12701.6426 1-4 EEL = 163263.7808 VDWAALS = 87907.3438 EELEC = -1235588.7828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8211E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 531000 TIME(PS) = 15831.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703178.5718 EKtot = 193656.5236 EPtot = -896835.0954 BOND = 9690.7383 ANGLE = 26297.9089 DIHED = 37987.0905 1-4 NB = 12728.2772 1-4 EEL = 163322.5876 VDWAALS = 88060.5397 EELEC = -1234922.2377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 532000 TIME(PS) = 15832.000 TEMP(K) = 301.80 PRESS = 0.0 Etot = -703174.7676 EKtot = 192868.3692 EPtot = -896043.1368 BOND = 9971.3198 ANGLE = 26105.4900 DIHED = 38030.4235 1-4 NB = 12696.6705 1-4 EEL = 163069.4774 VDWAALS = 88126.4713 EELEC = -1234042.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 533000 TIME(PS) = 15833.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703173.2262 EKtot = 193501.4775 EPtot = -896674.7037 BOND = 9965.4989 ANGLE = 26132.2334 DIHED = 38001.5836 1-4 NB = 12650.9493 1-4 EEL = 163306.8733 VDWAALS = 87858.4019 EELEC = -1234590.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 534000 TIME(PS) = 15834.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -703179.5016 EKtot = 194162.7680 EPtot = -897342.2695 BOND = 10028.4811 ANGLE = 26094.6008 DIHED = 37931.6986 1-4 NB = 12651.2875 1-4 EEL = 163281.9655 VDWAALS = 88242.8376 EELEC = -1235573.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8252E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 535000 TIME(PS) = 15835.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703177.7851 EKtot = 193523.0629 EPtot = -896700.8479 BOND = 9892.1649 ANGLE = 26084.7760 DIHED = 38033.5428 1-4 NB = 12712.1056 1-4 EEL = 163319.5117 VDWAALS = 88734.5470 EELEC = -1235477.4959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 536000 TIME(PS) = 15836.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703178.8860 EKtot = 193539.6379 EPtot = -896718.5239 BOND = 9866.0210 ANGLE = 26270.4895 DIHED = 38032.6414 1-4 NB = 12678.1599 1-4 EEL = 163212.3564 VDWAALS = 88086.8331 EELEC = -1234865.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8320E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 537000 TIME(PS) = 15837.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703180.2279 EKtot = 193619.5008 EPtot = -896799.7286 BOND = 9907.1756 ANGLE = 26127.9903 DIHED = 38060.8177 1-4 NB = 12593.9328 1-4 EEL = 163347.0015 VDWAALS = 87858.7833 EELEC = -1234695.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 538000 TIME(PS) = 15838.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703180.9082 EKtot = 193756.1943 EPtot = -896937.1025 BOND = 9934.6331 ANGLE = 26053.2339 DIHED = 37976.1886 1-4 NB = 12599.6766 1-4 EEL = 163185.9542 VDWAALS = 88451.8514 EELEC = -1235138.6403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 539000 TIME(PS) = 15839.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703171.6058 EKtot = 193470.9068 EPtot = -896642.5126 BOND = 9894.9923 ANGLE = 26323.0251 DIHED = 38019.2795 1-4 NB = 12582.6706 1-4 EEL = 163262.2681 VDWAALS = 87775.9620 EELEC = -1234500.7103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 540000 TIME(PS) = 15840.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703176.6495 EKtot = 193929.8753 EPtot = -897106.5249 BOND = 9839.2033 ANGLE = 25959.5735 DIHED = 37979.6143 1-4 NB = 12730.1945 1-4 EEL = 163086.2258 VDWAALS = 87633.4099 EELEC = -1234334.7460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 541000 TIME(PS) = 15841.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -703174.5059 EKtot = 193189.2645 EPtot = -896363.7704 BOND = 10018.2849 ANGLE = 26046.7405 DIHED = 38028.5585 1-4 NB = 12633.7703 1-4 EEL = 163291.6051 VDWAALS = 88106.2865 EELEC = -1234489.0162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 542000 TIME(PS) = 15842.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703175.8626 EKtot = 193368.8182 EPtot = -896544.6808 BOND = 9906.5833 ANGLE = 26267.2449 DIHED = 37897.1302 1-4 NB = 12594.1440 1-4 EEL = 163260.0457 VDWAALS = 87787.1760 EELEC = -1234257.0050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 543000 TIME(PS) = 15843.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703177.5734 EKtot = 193567.1746 EPtot = -896744.7480 BOND = 9844.3057 ANGLE = 26233.4338 DIHED = 38068.8590 1-4 NB = 12593.2450 1-4 EEL = 163190.5445 VDWAALS = 87594.0304 EELEC = -1234269.1664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 544000 TIME(PS) = 15844.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703177.8131 EKtot = 193506.9944 EPtot = -896684.8076 BOND = 9962.1005 ANGLE = 26143.6309 DIHED = 37938.7971 1-4 NB = 12650.2457 1-4 EEL = 163350.1290 VDWAALS = 88311.0589 EELEC = -1235040.7696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 545000 TIME(PS) = 15845.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703177.2293 EKtot = 193323.1264 EPtot = -896500.3557 BOND = 9811.3910 ANGLE = 26178.4324 DIHED = 38069.8180 1-4 NB = 12666.3094 1-4 EEL = 163170.3140 VDWAALS = 87554.7835 EELEC = -1233951.4040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 546000 TIME(PS) = 15846.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -703176.6478 EKtot = 193423.0734 EPtot = -896599.7211 BOND = 9942.2849 ANGLE = 26227.4640 DIHED = 38069.3635 1-4 NB = 12696.5705 1-4 EEL = 163139.1765 VDWAALS = 87912.4466 EELEC = -1234587.0272 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 547000 TIME(PS) = 15847.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703178.7257 EKtot = 193594.6940 EPtot = -896773.4198 BOND = 9796.0439 ANGLE = 25996.7312 DIHED = 38039.3412 1-4 NB = 12757.3917 1-4 EEL = 163447.1303 VDWAALS = 88783.8206 EELEC = -1235593.8787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 548000 TIME(PS) = 15848.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703180.0744 EKtot = 193433.7613 EPtot = -896613.8357 BOND = 9932.7830 ANGLE = 26205.4468 DIHED = 37870.4839 1-4 NB = 12668.3813 1-4 EEL = 163159.3302 VDWAALS = 87652.5960 EELEC = -1234102.8568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 549000 TIME(PS) = 15849.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -703179.2982 EKtot = 194016.0625 EPtot = -897195.3607 BOND = 9789.7001 ANGLE = 26126.1794 DIHED = 38005.7889 1-4 NB = 12562.8489 1-4 EEL = 163085.1056 VDWAALS = 88526.8506 EELEC = -1235291.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8300E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 550000 TIME(PS) = 15850.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703177.6032 EKtot = 193796.5177 EPtot = -896974.1209 BOND = 9855.3356 ANGLE = 26211.2754 DIHED = 38074.8651 1-4 NB = 12698.5356 1-4 EEL = 163155.5771 VDWAALS = 88512.9324 EELEC = -1235482.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 551000 TIME(PS) = 15851.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703181.4301 EKtot = 193954.1974 EPtot = -897135.6276 BOND = 9866.0726 ANGLE = 26148.8331 DIHED = 38009.7265 1-4 NB = 12681.3442 1-4 EEL = 163079.9325 VDWAALS = 87660.3720 EELEC = -1234581.9085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8290E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 552000 TIME(PS) = 15852.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703175.0654 EKtot = 193744.5736 EPtot = -896919.6390 BOND = 9905.5356 ANGLE = 26170.7144 DIHED = 38030.0932 1-4 NB = 12646.6284 1-4 EEL = 163204.3844 VDWAALS = 87214.0726 EELEC = -1234091.0677 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 553000 TIME(PS) = 15853.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703177.9520 EKtot = 193632.3056 EPtot = -896810.2576 BOND = 9839.2972 ANGLE = 26299.4066 DIHED = 38114.6361 1-4 NB = 12620.9615 1-4 EEL = 163259.3470 VDWAALS = 88562.0500 EELEC = -1235505.9561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 554000 TIME(PS) = 15854.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703172.5229 EKtot = 193575.6801 EPtot = -896748.2030 BOND = 9938.0189 ANGLE = 26383.0009 DIHED = 38050.4304 1-4 NB = 12649.6987 1-4 EEL = 163273.0388 VDWAALS = 87922.9908 EELEC = -1234965.3816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 555000 TIME(PS) = 15855.000 TEMP(K) = 302.31 PRESS = 0.0 Etot = -703172.5088 EKtot = 193195.1108 EPtot = -896367.6196 BOND = 10065.3156 ANGLE = 26504.7272 DIHED = 38018.5117 1-4 NB = 12628.4130 1-4 EEL = 163225.3534 VDWAALS = 88051.1463 EELEC = -1234861.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 556000 TIME(PS) = 15856.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703173.1596 EKtot = 193284.3288 EPtot = -896457.4884 BOND = 9916.3679 ANGLE = 26381.5753 DIHED = 38055.2001 1-4 NB = 12595.8192 1-4 EEL = 163330.9837 VDWAALS = 87957.3465 EELEC = -1234694.7810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 557000 TIME(PS) = 15857.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703174.5817 EKtot = 193724.6651 EPtot = -896899.2469 BOND = 9948.6117 ANGLE = 26090.4335 DIHED = 38112.2837 1-4 NB = 12704.1600 1-4 EEL = 163397.4701 VDWAALS = 88037.6567 EELEC = -1235189.8626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 558000 TIME(PS) = 15858.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703175.6757 EKtot = 193643.5084 EPtot = -896819.1841 BOND = 10003.3690 ANGLE = 26252.1029 DIHED = 38087.7754 1-4 NB = 12704.5159 1-4 EEL = 163142.8397 VDWAALS = 87511.0212 EELEC = -1234520.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 559000 TIME(PS) = 15859.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703180.4707 EKtot = 193919.9538 EPtot = -897100.4245 BOND = 9821.6480 ANGLE = 26265.6123 DIHED = 38113.3359 1-4 NB = 12750.5552 1-4 EEL = 163125.8828 VDWAALS = 87530.6369 EELEC = -1234708.0957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 560000 TIME(PS) = 15860.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703175.1053 EKtot = 194100.8507 EPtot = -897275.9560 BOND = 10080.5736 ANGLE = 26102.5671 DIHED = 38115.7679 1-4 NB = 12666.9242 1-4 EEL = 163175.1380 VDWAALS = 88315.3955 EELEC = -1235732.3223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 561000 TIME(PS) = 15861.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703174.9764 EKtot = 193829.5290 EPtot = -897004.5054 BOND = 9798.1905 ANGLE = 26245.2284 DIHED = 37979.0829 1-4 NB = 12661.3112 1-4 EEL = 163333.9339 VDWAALS = 87590.8927 EELEC = -1234613.1451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 562000 TIME(PS) = 15862.000 TEMP(K) = 303.07 PRESS = 0.0 Etot = -703175.3630 EKtot = 193681.7479 EPtot = -896857.1109 BOND = 9816.6263 ANGLE = 26345.4937 DIHED = 38014.7811 1-4 NB = 12697.7593 1-4 EEL = 163153.0893 VDWAALS = 87936.1766 EELEC = -1234821.0373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 563000 TIME(PS) = 15863.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703175.8334 EKtot = 193450.4744 EPtot = -896626.3077 BOND = 10029.0504 ANGLE = 26089.0603 DIHED = 38000.0554 1-4 NB = 12729.5118 1-4 EEL = 163199.1129 VDWAALS = 88819.9123 EELEC = -1235493.0109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 564000 TIME(PS) = 15864.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703179.6474 EKtot = 193338.4770 EPtot = -896518.1245 BOND = 9967.7649 ANGLE = 26326.5213 DIHED = 38025.0518 1-4 NB = 12538.9820 1-4 EEL = 163145.0834 VDWAALS = 87476.1553 EELEC = -1233997.6832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 565000 TIME(PS) = 15865.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703177.3272 EKtot = 193811.2140 EPtot = -896988.5412 BOND = 10054.2249 ANGLE = 26259.5937 DIHED = 37972.1736 1-4 NB = 12574.7004 1-4 EEL = 163159.6564 VDWAALS = 88325.3596 EELEC = -1235334.2497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8303E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 566000 TIME(PS) = 15866.000 TEMP(K) = 302.24 PRESS = 0.0 Etot = -703171.7495 EKtot = 193147.9745 EPtot = -896319.7240 BOND = 10034.2174 ANGLE = 26239.3126 DIHED = 37993.2478 1-4 NB = 12610.8207 1-4 EEL = 163226.6946 VDWAALS = 87373.0951 EELEC = -1233797.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 567000 TIME(PS) = 15867.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703177.2519 EKtot = 193954.2910 EPtot = -897131.5428 BOND = 9955.2886 ANGLE = 26167.0770 DIHED = 38014.0798 1-4 NB = 12607.9944 1-4 EEL = 163199.2650 VDWAALS = 88569.5210 EELEC = -1235644.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 568000 TIME(PS) = 15868.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703176.8425 EKtot = 193584.1316 EPtot = -896760.9741 BOND = 10001.7890 ANGLE = 26119.5714 DIHED = 38047.5201 1-4 NB = 12610.8738 1-4 EEL = 163088.7130 VDWAALS = 88174.3204 EELEC = -1234803.7618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 569000 TIME(PS) = 15869.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703176.9539 EKtot = 193817.5977 EPtot = -896994.5515 BOND = 9933.9223 ANGLE = 26193.5160 DIHED = 37989.4625 1-4 NB = 12752.5980 1-4 EEL = 163370.1933 VDWAALS = 88037.6891 EELEC = -1235271.9327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 570000 TIME(PS) = 15870.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703176.6284 EKtot = 193789.4678 EPtot = -896966.0963 BOND = 9822.7840 ANGLE = 26082.1033 DIHED = 37995.3128 1-4 NB = 12732.2849 1-4 EEL = 163224.0206 VDWAALS = 88170.5510 EELEC = -1234993.1530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 571000 TIME(PS) = 15871.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703175.3015 EKtot = 193656.8230 EPtot = -896832.1245 BOND = 9862.7991 ANGLE = 26379.2104 DIHED = 37976.0859 1-4 NB = 12627.5084 1-4 EEL = 163145.9180 VDWAALS = 88021.6702 EELEC = -1234845.3165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8277E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 572000 TIME(PS) = 15872.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703177.9559 EKtot = 193799.4714 EPtot = -896977.4273 BOND = 9921.7593 ANGLE = 26205.1936 DIHED = 38058.2668 1-4 NB = 12573.0245 1-4 EEL = 162964.9436 VDWAALS = 87982.3198 EELEC = -1234682.9349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 573000 TIME(PS) = 15873.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703180.1306 EKtot = 193646.2326 EPtot = -896826.3632 BOND = 9914.3890 ANGLE = 26058.0633 DIHED = 38014.1576 1-4 NB = 12606.2709 1-4 EEL = 163064.7721 VDWAALS = 87581.2234 EELEC = -1234065.2395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 574000 TIME(PS) = 15874.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703177.2624 EKtot = 193322.2823 EPtot = -896499.5447 BOND = 9937.0853 ANGLE = 26259.6754 DIHED = 38090.3465 1-4 NB = 12632.2109 1-4 EEL = 163104.9273 VDWAALS = 88024.7652 EELEC = -1234548.5552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8688E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 575000 TIME(PS) = 15875.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -703177.8611 EKtot = 193900.2394 EPtot = -897078.1005 BOND = 10071.1992 ANGLE = 25995.9816 DIHED = 37968.5199 1-4 NB = 12646.4885 1-4 EEL = 163095.1615 VDWAALS = 88201.7518 EELEC = -1235057.2030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 576000 TIME(PS) = 15876.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703174.9867 EKtot = 193731.0430 EPtot = -896906.0297 BOND = 9940.6028 ANGLE = 26273.5987 DIHED = 37964.4252 1-4 NB = 12720.9230 1-4 EEL = 163242.8764 VDWAALS = 88551.4402 EELEC = -1235599.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 577000 TIME(PS) = 15877.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703178.2180 EKtot = 193830.5154 EPtot = -897008.7334 BOND = 9872.8457 ANGLE = 26013.1369 DIHED = 38029.5338 1-4 NB = 12694.9686 1-4 EEL = 163298.2936 VDWAALS = 87367.6603 EELEC = -1234285.1723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 578000 TIME(PS) = 15878.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -703180.4559 EKtot = 194089.3434 EPtot = -897269.7993 BOND = 9912.0475 ANGLE = 26137.7631 DIHED = 37971.1371 1-4 NB = 12618.4275 1-4 EEL = 163000.5806 VDWAALS = 88137.3906 EELEC = -1235047.1457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 579000 TIME(PS) = 15879.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703176.2644 EKtot = 193638.9225 EPtot = -896815.1869 BOND = 10078.3370 ANGLE = 26211.3616 DIHED = 38083.8515 1-4 NB = 12576.2780 1-4 EEL = 163236.7521 VDWAALS = 88253.5658 EELEC = -1235255.3328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8304E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 580000 TIME(PS) = 15880.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703170.3301 EKtot = 193915.7220 EPtot = -897086.0521 BOND = 10104.1579 ANGLE = 26314.3634 DIHED = 37997.4330 1-4 NB = 12636.5762 1-4 EEL = 163144.8601 VDWAALS = 88045.2419 EELEC = -1235328.6846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8455E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 581000 TIME(PS) = 15881.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -703173.7692 EKtot = 193095.8201 EPtot = -896269.5892 BOND = 9964.2442 ANGLE = 26245.4138 DIHED = 38091.4276 1-4 NB = 12686.6425 1-4 EEL = 163171.2148 VDWAALS = 88529.4043 EELEC = -1234957.9363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 582000 TIME(PS) = 15882.000 TEMP(K) = 302.32 PRESS = 0.0 Etot = -703176.6501 EKtot = 193200.2511 EPtot = -896376.9012 BOND = 9946.4902 ANGLE = 26168.0160 DIHED = 37997.8799 1-4 NB = 12604.5667 1-4 EEL = 163116.4380 VDWAALS = 89067.4708 EELEC = -1235277.7628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 583000 TIME(PS) = 15883.000 TEMP(K) = 303.58 PRESS = 0.0 Etot = -703176.6138 EKtot = 194005.5367 EPtot = -897182.1505 BOND = 9978.8024 ANGLE = 26186.2845 DIHED = 38009.1069 1-4 NB = 12689.2560 1-4 EEL = 163209.2418 VDWAALS = 88502.8053 EELEC = -1235757.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 584000 TIME(PS) = 15884.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703175.5151 EKtot = 193466.1939 EPtot = -896641.7090 BOND = 9906.0918 ANGLE = 26268.1495 DIHED = 38109.2907 1-4 NB = 12632.9960 1-4 EEL = 163143.1090 VDWAALS = 88199.7139 EELEC = -1234901.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 585000 TIME(PS) = 15885.000 TEMP(K) = 303.67 PRESS = 0.0 Etot = -703179.9209 EKtot = 194062.3238 EPtot = -897242.2447 BOND = 10001.2428 ANGLE = 26262.0523 DIHED = 37992.9838 1-4 NB = 12713.3289 1-4 EEL = 163249.3065 VDWAALS = 88186.9690 EELEC = -1235648.1282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 586000 TIME(PS) = 15886.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703178.0655 EKtot = 193720.1879 EPtot = -896898.2533 BOND = 10117.1767 ANGLE = 26158.1919 DIHED = 38008.8077 1-4 NB = 12628.0369 1-4 EEL = 163130.6218 VDWAALS = 88115.4220 EELEC = -1235056.5103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 587000 TIME(PS) = 15887.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -703176.5456 EKtot = 194142.0213 EPtot = -897318.5670 BOND = 10010.3089 ANGLE = 26294.1702 DIHED = 38074.5532 1-4 NB = 12678.1935 1-4 EEL = 163130.9613 VDWAALS = 88385.9827 EELEC = -1235892.7367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 588000 TIME(PS) = 15888.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703175.5078 EKtot = 193871.5987 EPtot = -897047.1065 BOND = 9930.7552 ANGLE = 26168.3288 DIHED = 37983.2273 1-4 NB = 12686.7218 1-4 EEL = 163363.3901 VDWAALS = 87757.8843 EELEC = -1234937.4139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 589000 TIME(PS) = 15889.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703169.8072 EKtot = 193606.1292 EPtot = -896775.9364 BOND = 9884.7115 ANGLE = 26317.2713 DIHED = 37990.7425 1-4 NB = 12634.0183 1-4 EEL = 163275.3072 VDWAALS = 87895.5613 EELEC = -1234773.5486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 590000 TIME(PS) = 15890.000 TEMP(K) = 303.44 PRESS = 0.0 Etot = -703172.7084 EKtot = 193918.2164 EPtot = -897090.9248 BOND = 9847.9986 ANGLE = 26282.1588 DIHED = 38062.6249 1-4 NB = 12644.5285 1-4 EEL = 163257.8975 VDWAALS = 88336.6741 EELEC = -1235522.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 591000 TIME(PS) = 15891.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703177.1686 EKtot = 193516.9876 EPtot = -896694.1563 BOND = 10049.2130 ANGLE = 26340.7412 DIHED = 38092.6939 1-4 NB = 12577.1654 1-4 EEL = 163242.6849 VDWAALS = 88042.5521 EELEC = -1235039.2067 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8213E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 592000 TIME(PS) = 15892.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -703176.6187 EKtot = 193211.5922 EPtot = -896388.2109 BOND = 9908.3715 ANGLE = 26231.8331 DIHED = 38092.8662 1-4 NB = 12669.3691 1-4 EEL = 163178.3682 VDWAALS = 88312.8250 EELEC = -1234781.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 593000 TIME(PS) = 15893.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703172.9307 EKtot = 193492.0861 EPtot = -896665.0168 BOND = 10048.2657 ANGLE = 26397.0495 DIHED = 37935.2905 1-4 NB = 12594.8056 1-4 EEL = 163066.6602 VDWAALS = 87630.9769 EELEC = -1234338.0652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 594000 TIME(PS) = 15894.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703179.1693 EKtot = 193325.3300 EPtot = -896504.4993 BOND = 9925.5492 ANGLE = 26291.6065 DIHED = 38027.3906 1-4 NB = 12659.9750 1-4 EEL = 163191.8297 VDWAALS = 88120.5487 EELEC = -1234721.3990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8132E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 595000 TIME(PS) = 15895.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703176.4642 EKtot = 193820.8678 EPtot = -896997.3319 BOND = 9881.4467 ANGLE = 26301.4914 DIHED = 37953.4672 1-4 NB = 12633.1273 1-4 EEL = 163304.6141 VDWAALS = 88394.3784 EELEC = -1235465.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 596000 TIME(PS) = 15896.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703179.9305 EKtot = 193807.5969 EPtot = -896987.5273 BOND = 9892.5823 ANGLE = 26222.1797 DIHED = 38073.2443 1-4 NB = 12639.3117 1-4 EEL = 163211.0297 VDWAALS = 87791.4028 EELEC = -1234817.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 597000 TIME(PS) = 15897.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703178.5768 EKtot = 193584.3042 EPtot = -896762.8809 BOND = 9941.1603 ANGLE = 26198.6006 DIHED = 38010.8545 1-4 NB = 12666.2152 1-4 EEL = 163225.3386 VDWAALS = 88916.3987 EELEC = -1235721.4488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 598000 TIME(PS) = 15898.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703174.3142 EKtot = 193454.5386 EPtot = -896628.8527 BOND = 9944.9503 ANGLE = 26256.5109 DIHED = 38055.4511 1-4 NB = 12522.0988 1-4 EEL = 163097.6386 VDWAALS = 88053.2533 EELEC = -1234558.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 599000 TIME(PS) = 15899.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703176.5994 EKtot = 193887.5497 EPtot = -897064.1491 BOND = 9764.9469 ANGLE = 26241.6961 DIHED = 37986.4735 1-4 NB = 12669.1042 1-4 EEL = 163211.5389 VDWAALS = 87728.8366 EELEC = -1234666.7453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 600000 TIME(PS) = 15900.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703173.9234 EKtot = 193701.9561 EPtot = -896875.8795 BOND = 9986.8003 ANGLE = 26117.8051 DIHED = 38077.4948 1-4 NB = 12657.4795 1-4 EEL = 163390.2105 VDWAALS = 88334.9444 EELEC = -1235440.6141 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 601000 TIME(PS) = 15901.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703176.4797 EKtot = 193622.7520 EPtot = -896799.2317 BOND = 10042.0896 ANGLE = 26231.4109 DIHED = 38121.7341 1-4 NB = 12539.0188 1-4 EEL = 163176.1327 VDWAALS = 88196.8172 EELEC = -1235106.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 602000 TIME(PS) = 15902.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703175.6818 EKtot = 193509.8184 EPtot = -896685.5002 BOND = 9969.1168 ANGLE = 26245.6150 DIHED = 38007.0437 1-4 NB = 12582.4618 1-4 EEL = 163088.1283 VDWAALS = 88567.9997 EELEC = -1235145.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8310E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 603000 TIME(PS) = 15903.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703175.1488 EKtot = 193701.5594 EPtot = -896876.7081 BOND = 9974.8724 ANGLE = 26173.5210 DIHED = 37978.5388 1-4 NB = 12640.0649 1-4 EEL = 163221.4401 VDWAALS = 88235.5847 EELEC = -1235100.7300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 604000 TIME(PS) = 15904.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703175.6366 EKtot = 193692.5747 EPtot = -896868.2113 BOND = 9905.0656 ANGLE = 26206.6716 DIHED = 37972.0093 1-4 NB = 12683.2536 1-4 EEL = 163035.0505 VDWAALS = 88677.6022 EELEC = -1235347.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 605000 TIME(PS) = 15905.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703176.4099 EKtot = 193687.2639 EPtot = -896863.6738 BOND = 10036.8479 ANGLE = 26356.2466 DIHED = 38040.9967 1-4 NB = 12686.2221 1-4 EEL = 163042.7229 VDWAALS = 87882.9094 EELEC = -1234909.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8530E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 606000 TIME(PS) = 15906.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703176.4723 EKtot = 193684.5786 EPtot = -896861.0509 BOND = 9913.9475 ANGLE = 26233.3356 DIHED = 38106.9985 1-4 NB = 12735.0667 1-4 EEL = 163234.1888 VDWAALS = 88309.9135 EELEC = -1235394.5016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 607000 TIME(PS) = 15907.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703177.3085 EKtot = 193654.0484 EPtot = -896831.3569 BOND = 9889.9583 ANGLE = 26463.8649 DIHED = 38043.4382 1-4 NB = 12588.1506 1-4 EEL = 163172.9043 VDWAALS = 87747.6136 EELEC = -1234737.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8181E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 608000 TIME(PS) = 15908.000 TEMP(K) = 303.86 PRESS = 0.0 Etot = -703178.8214 EKtot = 194185.8758 EPtot = -897364.6972 BOND = 9962.7195 ANGLE = 26130.8012 DIHED = 38037.3606 1-4 NB = 12645.0268 1-4 EEL = 163238.3490 VDWAALS = 88028.4463 EELEC = -1235407.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 609000 TIME(PS) = 15909.000 TEMP(K) = 303.05 PRESS = 0.0 Etot = -703177.3987 EKtot = 193668.8680 EPtot = -896846.2666 BOND = 9935.3375 ANGLE = 26243.5795 DIHED = 38039.2572 1-4 NB = 12640.3571 1-4 EEL = 163402.2180 VDWAALS = 88273.9821 EELEC = -1235380.9980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 610000 TIME(PS) = 15910.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703176.7792 EKtot = 193438.3206 EPtot = -896615.0998 BOND = 10092.2948 ANGLE = 26114.4539 DIHED = 38089.2673 1-4 NB = 12638.2611 1-4 EEL = 163349.6268 VDWAALS = 88474.2750 EELEC = -1235373.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8370E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 611000 TIME(PS) = 15911.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703175.3836 EKtot = 193631.5221 EPtot = -896806.9057 BOND = 10096.3398 ANGLE = 26253.3047 DIHED = 37993.2094 1-4 NB = 12622.7482 1-4 EEL = 163204.3498 VDWAALS = 88089.2082 EELEC = -1235066.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 612000 TIME(PS) = 15912.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703175.2886 EKtot = 193408.4621 EPtot = -896583.7507 BOND = 10027.8131 ANGLE = 26490.3716 DIHED = 38124.7770 1-4 NB = 12487.0026 1-4 EEL = 163099.3122 VDWAALS = 87741.2346 EELEC = -1234554.2618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 613000 TIME(PS) = 15913.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703175.5727 EKtot = 193493.1551 EPtot = -896668.7278 BOND = 10051.3878 ANGLE = 26148.1772 DIHED = 38013.8287 1-4 NB = 12555.3998 1-4 EEL = 163276.9639 VDWAALS = 87936.0550 EELEC = -1234650.5402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 614000 TIME(PS) = 15914.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703176.4397 EKtot = 193905.3554 EPtot = -897081.7951 BOND = 9962.0366 ANGLE = 26194.3770 DIHED = 37937.6807 1-4 NB = 12655.6325 1-4 EEL = 163189.8639 VDWAALS = 89010.9271 EELEC = -1236032.3129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 615000 TIME(PS) = 15915.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703174.9853 EKtot = 193719.3207 EPtot = -896894.3060 BOND = 9882.3434 ANGLE = 26329.2299 DIHED = 37922.7499 1-4 NB = 12682.8816 1-4 EEL = 163291.5352 VDWAALS = 88072.2970 EELEC = -1235075.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 616000 TIME(PS) = 15916.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703177.9913 EKtot = 193641.1232 EPtot = -896819.1145 BOND = 9930.9468 ANGLE = 26314.1450 DIHED = 38034.8527 1-4 NB = 12580.3977 1-4 EEL = 163245.6106 VDWAALS = 88011.7421 EELEC = -1234936.8094 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 617000 TIME(PS) = 15917.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703174.7870 EKtot = 193987.9228 EPtot = -897162.7098 BOND = 9997.7923 ANGLE = 26242.7319 DIHED = 37960.2802 1-4 NB = 12659.5643 1-4 EEL = 163123.5817 VDWAALS = 88443.9731 EELEC = -1235590.6333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 618000 TIME(PS) = 15918.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703178.4171 EKtot = 193732.3909 EPtot = -896910.8080 BOND = 9984.4303 ANGLE = 26363.9415 DIHED = 38043.9881 1-4 NB = 12565.2209 1-4 EEL = 163240.8479 VDWAALS = 88216.0995 EELEC = -1235325.3361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8343E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 619000 TIME(PS) = 15919.000 TEMP(K) = 302.12 PRESS = 0.0 Etot = -703173.3224 EKtot = 193072.2659 EPtot = -896245.5883 BOND = 10028.7570 ANGLE = 26201.1609 DIHED = 37933.9842 1-4 NB = 12642.3255 1-4 EEL = 163187.0781 VDWAALS = 87246.0949 EELEC = -1233484.9890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 620000 TIME(PS) = 15920.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703180.7552 EKtot = 193970.7713 EPtot = -897151.5265 BOND = 9922.4286 ANGLE = 26076.7700 DIHED = 37951.7760 1-4 NB = 12647.2556 1-4 EEL = 163166.7733 VDWAALS = 88879.9448 EELEC = -1235796.4749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8188E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 621000 TIME(PS) = 15921.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703179.5353 EKtot = 193804.8718 EPtot = -896984.4070 BOND = 9960.0302 ANGLE = 26095.5582 DIHED = 38062.2460 1-4 NB = 12657.3646 1-4 EEL = 163382.1823 VDWAALS = 87130.5272 EELEC = -1234272.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 622000 TIME(PS) = 15922.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -703181.4069 EKtot = 194241.8717 EPtot = -897423.2786 BOND = 9912.4989 ANGLE = 26086.9930 DIHED = 38027.4684 1-4 NB = 12694.4479 1-4 EEL = 163297.9239 VDWAALS = 87517.0390 EELEC = -1234959.6497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 623000 TIME(PS) = 15923.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703179.7133 EKtot = 193620.8854 EPtot = -896800.5987 BOND = 9978.0096 ANGLE = 26147.9124 DIHED = 38100.0313 1-4 NB = 12664.2249 1-4 EEL = 163194.5950 VDWAALS = 87903.7942 EELEC = -1234789.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 624000 TIME(PS) = 15924.000 TEMP(K) = 303.83 PRESS = 0.0 Etot = -703178.1968 EKtot = 194163.2730 EPtot = -897341.4698 BOND = 9963.0281 ANGLE = 26247.3871 DIHED = 38017.3813 1-4 NB = 12679.4859 1-4 EEL = 163282.9951 VDWAALS = 88045.4962 EELEC = -1235577.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 625000 TIME(PS) = 15925.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703177.3927 EKtot = 193755.8814 EPtot = -896933.2742 BOND = 10009.3266 ANGLE = 26256.0036 DIHED = 37956.1554 1-4 NB = 12707.9079 1-4 EEL = 163254.3609 VDWAALS = 88205.7305 EELEC = -1235322.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 626000 TIME(PS) = 15926.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703180.6507 EKtot = 194095.2639 EPtot = -897275.9146 BOND = 9915.1762 ANGLE = 26129.6515 DIHED = 37988.2435 1-4 NB = 12641.2236 1-4 EEL = 163190.2011 VDWAALS = 88039.1771 EELEC = -1235179.5875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 627000 TIME(PS) = 15927.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703180.6383 EKtot = 193771.0318 EPtot = -896951.6701 BOND = 9971.5623 ANGLE = 25925.5749 DIHED = 37948.3962 1-4 NB = 12670.7397 1-4 EEL = 163353.8277 VDWAALS = 88688.2280 EELEC = -1235509.9989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 628000 TIME(PS) = 15928.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703178.7558 EKtot = 193784.7354 EPtot = -896963.4912 BOND = 10018.6582 ANGLE = 26188.2517 DIHED = 37977.1473 1-4 NB = 12617.5123 1-4 EEL = 163123.8909 VDWAALS = 87837.2482 EELEC = -1234726.1998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 629000 TIME(PS) = 15929.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703180.3170 EKtot = 193793.2554 EPtot = -896973.5724 BOND = 9873.7686 ANGLE = 26372.5343 DIHED = 38039.2847 1-4 NB = 12651.5446 1-4 EEL = 163202.9357 VDWAALS = 87806.3967 EELEC = -1234920.0370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8259E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 630000 TIME(PS) = 15930.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703181.7429 EKtot = 193939.3349 EPtot = -897121.0778 BOND = 9924.2164 ANGLE = 26205.7556 DIHED = 38076.6738 1-4 NB = 12621.4493 1-4 EEL = 163194.5363 VDWAALS = 87838.8245 EELEC = -1234982.5338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 631000 TIME(PS) = 15931.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703178.8137 EKtot = 193529.8407 EPtot = -896708.6544 BOND = 9970.1881 ANGLE = 26141.8113 DIHED = 38085.5781 1-4 NB = 12545.3815 1-4 EEL = 163227.7391 VDWAALS = 86946.5337 EELEC = -1233625.8863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 632000 TIME(PS) = 15932.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703180.5201 EKtot = 193722.0245 EPtot = -896902.5446 BOND = 9802.4749 ANGLE = 26447.3969 DIHED = 38098.9900 1-4 NB = 12595.9422 1-4 EEL = 163053.5899 VDWAALS = 86188.2112 EELEC = -1233089.1498 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 633000 TIME(PS) = 15933.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703178.0915 EKtot = 193467.1958 EPtot = -896645.2874 BOND = 9835.4269 ANGLE = 26255.0267 DIHED = 38007.0636 1-4 NB = 12717.9693 1-4 EEL = 163198.6499 VDWAALS = 87980.4040 EELEC = -1234639.8278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 634000 TIME(PS) = 15934.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -703179.1267 EKtot = 193242.2222 EPtot = -896421.3489 BOND = 9972.8354 ANGLE = 26371.7221 DIHED = 37953.2135 1-4 NB = 12622.3780 1-4 EEL = 163138.0235 VDWAALS = 87785.2030 EELEC = -1234264.7244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 635000 TIME(PS) = 15935.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703177.9614 EKtot = 193951.0825 EPtot = -897129.0439 BOND = 10011.6654 ANGLE = 26201.2898 DIHED = 38112.5086 1-4 NB = 12636.7034 1-4 EEL = 163274.8293 VDWAALS = 88433.4596 EELEC = -1235799.4999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 636000 TIME(PS) = 15936.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703179.0669 EKtot = 193269.7233 EPtot = -896448.7902 BOND = 9807.7890 ANGLE = 26472.5310 DIHED = 38022.6963 1-4 NB = 12627.7918 1-4 EEL = 162888.5780 VDWAALS = 87624.5343 EELEC = -1233892.7106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8272E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 637000 TIME(PS) = 15937.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -703176.6017 EKtot = 194086.8939 EPtot = -897263.4956 BOND = 10043.6410 ANGLE = 26239.4191 DIHED = 38069.2210 1-4 NB = 12560.5200 1-4 EEL = 163088.4961 VDWAALS = 87720.9763 EELEC = -1234985.7691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 638000 TIME(PS) = 15938.000 TEMP(K) = 303.23 PRESS = 0.0 Etot = -703174.1733 EKtot = 193781.0467 EPtot = -896955.2200 BOND = 9938.0676 ANGLE = 26242.2145 DIHED = 38000.8421 1-4 NB = 12621.8132 1-4 EEL = 163198.1886 VDWAALS = 87566.5869 EELEC = -1234522.9329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 639000 TIME(PS) = 15939.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703174.6896 EKtot = 193346.7435 EPtot = -896521.4330 BOND = 9994.5637 ANGLE = 26092.9271 DIHED = 38128.3386 1-4 NB = 12698.5362 1-4 EEL = 163186.9962 VDWAALS = 88115.2031 EELEC = -1234737.9979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 640000 TIME(PS) = 15940.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703175.6202 EKtot = 193659.6041 EPtot = -896835.2243 BOND = 9818.8838 ANGLE = 26283.9923 DIHED = 38105.2997 1-4 NB = 12595.6716 1-4 EEL = 163222.8420 VDWAALS = 88752.5571 EELEC = -1235614.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 641000 TIME(PS) = 15941.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703178.1767 EKtot = 193576.0714 EPtot = -896754.2480 BOND = 9959.6907 ANGLE = 26217.4411 DIHED = 38071.8845 1-4 NB = 12610.4088 1-4 EEL = 163162.5493 VDWAALS = 88340.5031 EELEC = -1235116.7257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 642000 TIME(PS) = 15942.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703177.3422 EKtot = 193835.6859 EPtot = -897013.0281 BOND = 9767.0246 ANGLE = 26253.5499 DIHED = 38189.3965 1-4 NB = 12734.0025 1-4 EEL = 163308.7708 VDWAALS = 88144.8885 EELEC = -1235410.6609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7974E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 643000 TIME(PS) = 15943.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703174.9489 EKtot = 193658.8844 EPtot = -896833.8332 BOND = 9803.2203 ANGLE = 26366.4464 DIHED = 38079.4899 1-4 NB = 12634.6845 1-4 EEL = 163189.7264 VDWAALS = 89178.9361 EELEC = -1236086.3369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 644000 TIME(PS) = 15944.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703179.8824 EKtot = 193866.0455 EPtot = -897045.9278 BOND = 9901.4083 ANGLE = 26143.0413 DIHED = 37962.1828 1-4 NB = 12706.3837 1-4 EEL = 163134.4356 VDWAALS = 88655.3929 EELEC = -1235548.7725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 645000 TIME(PS) = 15945.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703177.7614 EKtot = 193600.0183 EPtot = -896777.7797 BOND = 9937.8866 ANGLE = 26268.6898 DIHED = 38065.6568 1-4 NB = 12672.3332 1-4 EEL = 163233.5873 VDWAALS = 88592.1356 EELEC = -1235548.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 646000 TIME(PS) = 15946.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703175.3833 EKtot = 193697.0141 EPtot = -896872.3973 BOND = 9884.0475 ANGLE = 26290.7311 DIHED = 37988.5529 1-4 NB = 12638.5231 1-4 EEL = 163304.5968 VDWAALS = 88293.4840 EELEC = -1235272.3326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 647000 TIME(PS) = 15947.000 TEMP(K) = 302.25 PRESS = 0.0 Etot = -703174.8055 EKtot = 193153.5894 EPtot = -896328.3949 BOND = 10060.7501 ANGLE = 26098.3017 DIHED = 38052.2881 1-4 NB = 12621.7775 1-4 EEL = 163305.3112 VDWAALS = 88054.3314 EELEC = -1234521.1550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 648000 TIME(PS) = 15948.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -703176.8608 EKtot = 193208.3046 EPtot = -896385.1654 BOND = 9914.4055 ANGLE = 26161.8327 DIHED = 38015.1039 1-4 NB = 12691.9254 1-4 EEL = 163268.1925 VDWAALS = 88806.5162 EELEC = -1235243.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8386E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 649000 TIME(PS) = 15949.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703180.3344 EKtot = 193648.0918 EPtot = -896828.4262 BOND = 9938.2485 ANGLE = 26132.7141 DIHED = 38141.4522 1-4 NB = 12611.4159 1-4 EEL = 163454.0570 VDWAALS = 87276.7703 EELEC = -1234383.0841 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 650000 TIME(PS) = 15950.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -703180.6766 EKtot = 193424.4019 EPtot = -896605.0784 BOND = 9973.3520 ANGLE = 26195.5046 DIHED = 38053.4537 1-4 NB = 12596.1768 1-4 EEL = 163309.2235 VDWAALS = 87679.4075 EELEC = -1234412.1965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 651000 TIME(PS) = 15951.000 TEMP(K) = 302.21 PRESS = 0.0 Etot = -703179.9195 EKtot = 193133.8771 EPtot = -896313.7965 BOND = 9899.7354 ANGLE = 26460.5367 DIHED = 38094.9108 1-4 NB = 12678.9992 1-4 EEL = 163131.2086 VDWAALS = 87892.9756 EELEC = -1234472.1629 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 652000 TIME(PS) = 15952.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703176.7741 EKtot = 193671.4285 EPtot = -896848.2026 BOND = 9985.2963 ANGLE = 26139.6645 DIHED = 38022.5190 1-4 NB = 12706.4026 1-4 EEL = 163174.9005 VDWAALS = 88199.6383 EELEC = -1235076.6238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 653000 TIME(PS) = 15953.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703181.6195 EKtot = 193671.9388 EPtot = -896853.5583 BOND = 9955.4328 ANGLE = 26303.9727 DIHED = 38130.6468 1-4 NB = 12579.3126 1-4 EEL = 163252.1305 VDWAALS = 87811.1385 EELEC = -1234886.1923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 654000 TIME(PS) = 15954.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703175.0803 EKtot = 193694.8629 EPtot = -896869.9432 BOND = 9869.3080 ANGLE = 26328.6280 DIHED = 38010.8152 1-4 NB = 12640.1872 1-4 EEL = 163248.3461 VDWAALS = 88296.7167 EELEC = -1235263.9444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8350E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 655000 TIME(PS) = 15955.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703176.0420 EKtot = 193609.3487 EPtot = -896785.3908 BOND = 9983.4799 ANGLE = 26179.3846 DIHED = 38028.9255 1-4 NB = 12648.7921 1-4 EEL = 163198.9129 VDWAALS = 87834.1113 EELEC = -1234658.9972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 656000 TIME(PS) = 15956.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703183.6261 EKtot = 193817.7718 EPtot = -897001.3979 BOND = 10062.4686 ANGLE = 25955.5344 DIHED = 37996.0172 1-4 NB = 12672.9613 1-4 EEL = 163194.8966 VDWAALS = 88590.7053 EELEC = -1235473.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 657000 TIME(PS) = 15957.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703176.4488 EKtot = 193310.7628 EPtot = -896487.2116 BOND = 9955.5699 ANGLE = 26343.0983 DIHED = 37927.4115 1-4 NB = 12612.8680 1-4 EEL = 163466.6042 VDWAALS = 89196.8178 EELEC = -1235989.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 658000 TIME(PS) = 15958.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703173.3821 EKtot = 193481.4228 EPtot = -896654.8049 BOND = 10062.2810 ANGLE = 26208.8411 DIHED = 38096.3412 1-4 NB = 12680.5121 1-4 EEL = 163190.1662 VDWAALS = 88717.2517 EELEC = -1235610.1980 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 659000 TIME(PS) = 15959.000 TEMP(K) = 303.22 PRESS = 0.0 Etot = -703176.2338 EKtot = 193776.8043 EPtot = -896953.0381 BOND = 10053.6180 ANGLE = 26016.0053 DIHED = 38060.8801 1-4 NB = 12642.5087 1-4 EEL = 163157.4494 VDWAALS = 87771.8341 EELEC = -1234655.3338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 660000 TIME(PS) = 15960.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703178.5092 EKtot = 193674.4855 EPtot = -896852.9947 BOND = 9888.5204 ANGLE = 26048.5180 DIHED = 38025.5400 1-4 NB = 12652.1613 1-4 EEL = 163432.4938 VDWAALS = 88707.4569 EELEC = -1235607.6850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 661000 TIME(PS) = 15961.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703177.5026 EKtot = 193394.2092 EPtot = -896571.7118 BOND = 9976.9996 ANGLE = 26119.9176 DIHED = 38039.7130 1-4 NB = 12635.2979 1-4 EEL = 163065.7286 VDWAALS = 86844.3472 EELEC = -1233253.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 662000 TIME(PS) = 15962.000 TEMP(K) = 303.81 PRESS = 0.0 Etot = -703176.9835 EKtot = 194154.4277 EPtot = -897331.4112 BOND = 9948.0422 ANGLE = 26134.3300 DIHED = 38055.5255 1-4 NB = 12595.2996 1-4 EEL = 163147.7516 VDWAALS = 88532.7807 EELEC = -1235745.1409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 663000 TIME(PS) = 15963.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703179.9287 EKtot = 193634.2624 EPtot = -896814.1911 BOND = 9839.9429 ANGLE = 26227.9446 DIHED = 38038.8087 1-4 NB = 12603.2933 1-4 EEL = 163118.6653 VDWAALS = 87913.7821 EELEC = -1234556.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 664000 TIME(PS) = 15964.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703173.9017 EKtot = 193381.3780 EPtot = -896555.2797 BOND = 9867.5953 ANGLE = 26115.6578 DIHED = 38084.6600 1-4 NB = 12622.9980 1-4 EEL = 163098.9141 VDWAALS = 88113.6922 EELEC = -1234458.7971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 665000 TIME(PS) = 15965.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703178.9984 EKtot = 193673.3625 EPtot = -896852.3609 BOND = 9680.9417 ANGLE = 26199.9129 DIHED = 38129.8345 1-4 NB = 12732.2673 1-4 EEL = 163241.1187 VDWAALS = 87736.5379 EELEC = -1234572.9739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 666000 TIME(PS) = 15966.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -703177.8957 EKtot = 194233.7399 EPtot = -897411.6356 BOND = 9921.1852 ANGLE = 26210.6427 DIHED = 37987.6604 1-4 NB = 12723.1770 1-4 EEL = 163110.1919 VDWAALS = 87909.7910 EELEC = -1235274.2838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 667000 TIME(PS) = 15967.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703180.5363 EKtot = 193705.8474 EPtot = -896886.3837 BOND = 9923.2602 ANGLE = 26206.1563 DIHED = 37946.4830 1-4 NB = 12699.5193 1-4 EEL = 163428.1221 VDWAALS = 88016.8683 EELEC = -1235106.7929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 668000 TIME(PS) = 15968.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703179.8082 EKtot = 193659.2817 EPtot = -896839.0898 BOND = 9784.3069 ANGLE = 25978.6722 DIHED = 37993.8124 1-4 NB = 12659.7685 1-4 EEL = 163282.6150 VDWAALS = 88167.2009 EELEC = -1234705.4658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 669000 TIME(PS) = 15969.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703183.5256 EKtot = 193563.2681 EPtot = -896746.7938 BOND = 9852.9319 ANGLE = 26136.6270 DIHED = 37969.4027 1-4 NB = 12605.4022 1-4 EEL = 163121.6953 VDWAALS = 87725.6848 EELEC = -1234158.5377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 670000 TIME(PS) = 15970.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703181.7505 EKtot = 193526.4033 EPtot = -896708.1538 BOND = 9834.7008 ANGLE = 26015.3653 DIHED = 37969.6313 1-4 NB = 12764.3133 1-4 EEL = 163348.9306 VDWAALS = 88137.4393 EELEC = -1234778.5344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 671000 TIME(PS) = 15971.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703176.7046 EKtot = 193445.7605 EPtot = -896622.4651 BOND = 10004.6675 ANGLE = 26026.2434 DIHED = 38103.8897 1-4 NB = 12697.9838 1-4 EEL = 163228.4948 VDWAALS = 88237.9400 EELEC = -1234921.6842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 672000 TIME(PS) = 15972.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703177.2508 EKtot = 193735.8554 EPtot = -896913.1062 BOND = 10001.0085 ANGLE = 26000.4089 DIHED = 37953.9659 1-4 NB = 12637.8772 1-4 EEL = 163299.2933 VDWAALS = 88147.0027 EELEC = -1234952.6625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 673000 TIME(PS) = 15973.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703177.2919 EKtot = 193961.0435 EPtot = -897138.3353 BOND = 9922.0042 ANGLE = 26286.1209 DIHED = 38077.5294 1-4 NB = 12669.5624 1-4 EEL = 163268.4869 VDWAALS = 87274.7163 EELEC = -1234636.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 674000 TIME(PS) = 15974.000 TEMP(K) = 302.35 PRESS = 0.0 Etot = -703176.6853 EKtot = 193221.5902 EPtot = -896398.2754 BOND = 9944.7994 ANGLE = 26368.4482 DIHED = 38066.7617 1-4 NB = 12576.6730 1-4 EEL = 163235.8887 VDWAALS = 88049.0462 EELEC = -1234639.8927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 675000 TIME(PS) = 15975.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703178.3673 EKtot = 193526.5213 EPtot = -896704.8886 BOND = 10001.1035 ANGLE = 26368.0215 DIHED = 38085.5192 1-4 NB = 12648.7417 1-4 EEL = 163234.3169 VDWAALS = 88669.4382 EELEC = -1235712.0295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 676000 TIME(PS) = 15976.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703177.2528 EKtot = 193830.8305 EPtot = -897008.0833 BOND = 9955.8113 ANGLE = 26240.1441 DIHED = 37991.0128 1-4 NB = 12685.8152 1-4 EEL = 163247.3363 VDWAALS = 87950.2520 EELEC = -1235078.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8388E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 677000 TIME(PS) = 15977.000 TEMP(K) = 302.38 PRESS = 0.0 Etot = -703175.1112 EKtot = 193240.5630 EPtot = -896415.6742 BOND = 9931.1622 ANGLE = 26373.4771 DIHED = 37955.4417 1-4 NB = 12762.7381 1-4 EEL = 163364.2034 VDWAALS = 87643.8537 EELEC = -1234446.5504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 678000 TIME(PS) = 15978.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703174.6026 EKtot = 193331.7774 EPtot = -896506.3800 BOND = 10074.6212 ANGLE = 26350.2635 DIHED = 38039.4114 1-4 NB = 12669.9916 1-4 EEL = 163217.5408 VDWAALS = 88477.4100 EELEC = -1235335.6184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 679000 TIME(PS) = 15979.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703177.6161 EKtot = 193557.4730 EPtot = -896735.0891 BOND = 9945.9130 ANGLE = 26137.8815 DIHED = 38093.9792 1-4 NB = 12662.8912 1-4 EEL = 163528.4968 VDWAALS = 87497.9206 EELEC = -1234602.1715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 680000 TIME(PS) = 15980.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703178.8058 EKtot = 193983.0969 EPtot = -897161.9027 BOND = 9971.2228 ANGLE = 26034.3486 DIHED = 37989.6568 1-4 NB = 12640.0559 1-4 EEL = 163397.9672 VDWAALS = 88735.7270 EELEC = -1235930.8810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 681000 TIME(PS) = 15981.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703179.3402 EKtot = 193627.1599 EPtot = -896806.5000 BOND = 9988.5355 ANGLE = 26261.2217 DIHED = 37944.3851 1-4 NB = 12565.0962 1-4 EEL = 163225.2339 VDWAALS = 87909.8608 EELEC = -1234700.8332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 682000 TIME(PS) = 15982.000 TEMP(K) = 302.41 PRESS = 0.0 Etot = -703176.7959 EKtot = 193258.2827 EPtot = -896435.0786 BOND = 9827.8027 ANGLE = 26435.3321 DIHED = 38114.6996 1-4 NB = 12695.6438 1-4 EEL = 163391.9020 VDWAALS = 88600.8138 EELEC = -1235501.2726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 683000 TIME(PS) = 15983.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703177.0406 EKtot = 193524.2816 EPtot = -896701.3221 BOND = 9971.1282 ANGLE = 26274.3738 DIHED = 37997.2712 1-4 NB = 12622.7935 1-4 EEL = 163320.7565 VDWAALS = 87668.6703 EELEC = -1234556.3157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8504E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 684000 TIME(PS) = 15984.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -703182.2967 EKtot = 193164.9253 EPtot = -896347.2219 BOND = 9864.5757 ANGLE = 26290.0571 DIHED = 38157.0769 1-4 NB = 12728.0148 1-4 EEL = 163328.6903 VDWAALS = 87866.3816 EELEC = -1234582.0183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 685000 TIME(PS) = 15985.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703177.4555 EKtot = 193438.7324 EPtot = -896616.1879 BOND = 9945.4009 ANGLE = 26245.2917 DIHED = 38042.0916 1-4 NB = 12605.5852 1-4 EEL = 163412.0180 VDWAALS = 87888.6753 EELEC = -1234755.2506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 686000 TIME(PS) = 15986.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -703179.3257 EKtot = 193214.5358 EPtot = -896393.8615 BOND = 9904.7609 ANGLE = 26253.5765 DIHED = 38105.3691 1-4 NB = 12640.0415 1-4 EEL = 163163.8689 VDWAALS = 88496.1935 EELEC = -1234957.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8406E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 687000 TIME(PS) = 15987.000 TEMP(K) = 303.95 PRESS = 0.0 Etot = -703179.2812 EKtot = 194240.0522 EPtot = -897419.3334 BOND = 9970.2389 ANGLE = 26306.9370 DIHED = 38088.9849 1-4 NB = 12630.6161 1-4 EEL = 163214.4751 VDWAALS = 88300.7557 EELEC = -1235931.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8228E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 688000 TIME(PS) = 15988.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703177.7810 EKtot = 193599.6456 EPtot = -896777.4266 BOND = 9969.2648 ANGLE = 26240.6926 DIHED = 38029.5721 1-4 NB = 12553.5601 1-4 EEL = 163268.7719 VDWAALS = 88245.3324 EELEC = -1235084.6206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 689000 TIME(PS) = 15989.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703175.9529 EKtot = 193610.3702 EPtot = -896786.3231 BOND = 9986.7868 ANGLE = 26453.3308 DIHED = 37934.3790 1-4 NB = 12606.7736 1-4 EEL = 163072.9313 VDWAALS = 88257.0134 EELEC = -1235097.5380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 690000 TIME(PS) = 15990.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703172.6817 EKtot = 193466.9533 EPtot = -896639.6350 BOND = 9996.5357 ANGLE = 26320.4836 DIHED = 37992.7824 1-4 NB = 12658.2931 1-4 EEL = 163278.4937 VDWAALS = 88952.3810 EELEC = -1235838.6046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 691000 TIME(PS) = 15991.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703179.2706 EKtot = 193617.5579 EPtot = -896796.8284 BOND = 9918.0331 ANGLE = 26321.7219 DIHED = 38123.6504 1-4 NB = 12637.0814 1-4 EEL = 163479.7257 VDWAALS = 88058.3092 EELEC = -1235335.3502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 692000 TIME(PS) = 15992.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -703176.9016 EKtot = 193299.5973 EPtot = -896476.4989 BOND = 10107.2466 ANGLE = 26150.3288 DIHED = 38009.5953 1-4 NB = 12685.5958 1-4 EEL = 163259.4187 VDWAALS = 87912.8655 EELEC = -1234601.5497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 693000 TIME(PS) = 15993.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -703174.9403 EKtot = 193184.3542 EPtot = -896359.2945 BOND = 10072.7435 ANGLE = 26331.7111 DIHED = 38124.3926 1-4 NB = 12668.5065 1-4 EEL = 163265.1838 VDWAALS = 87978.6846 EELEC = -1234800.5167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 694000 TIME(PS) = 15994.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703175.4908 EKtot = 193428.7535 EPtot = -896604.2443 BOND = 9870.7269 ANGLE = 26226.9929 DIHED = 38140.1225 1-4 NB = 12701.1543 1-4 EEL = 163413.3214 VDWAALS = 87839.0559 EELEC = -1234795.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 695000 TIME(PS) = 15995.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703174.7123 EKtot = 193589.0568 EPtot = -896763.7692 BOND = 9985.2367 ANGLE = 26463.7447 DIHED = 38109.1820 1-4 NB = 12563.3162 1-4 EEL = 163032.4486 VDWAALS = 88405.7910 EELEC = -1235323.4884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8212E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 696000 TIME(PS) = 15996.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703173.8437 EKtot = 193767.7422 EPtot = -896941.5859 BOND = 9935.8494 ANGLE = 26518.6150 DIHED = 38043.3474 1-4 NB = 12678.5838 1-4 EEL = 163157.1258 VDWAALS = 89424.6587 EELEC = -1236699.7660 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8341E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 697000 TIME(PS) = 15997.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703178.9267 EKtot = 193639.5619 EPtot = -896818.4886 BOND = 10041.7403 ANGLE = 26259.1057 DIHED = 38059.9251 1-4 NB = 12649.0145 1-4 EEL = 163199.1886 VDWAALS = 88151.4826 EELEC = -1235178.9455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8216E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 698000 TIME(PS) = 15998.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703178.6012 EKtot = 193592.3787 EPtot = -896770.9799 BOND = 9830.0914 ANGLE = 26242.4038 DIHED = 38067.2414 1-4 NB = 12710.9035 1-4 EEL = 163334.4564 VDWAALS = 87956.7843 EELEC = -1234912.8607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 699000 TIME(PS) = 15999.000 TEMP(K) = 303.37 PRESS = 0.0 Etot = -703176.4090 EKtot = 193872.6116 EPtot = -897049.0206 BOND = 10049.5916 ANGLE = 26402.6582 DIHED = 38091.2917 1-4 NB = 12558.4365 1-4 EEL = 163090.9556 VDWAALS = 87926.4924 EELEC = -1235168.4467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 700000 TIME(PS) = 16000.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703173.2455 EKtot = 193505.6470 EPtot = -896678.8925 BOND = 10187.7650 ANGLE = 26215.1261 DIHED = 37961.9998 1-4 NB = 12612.2527 1-4 EEL = 163042.0220 VDWAALS = 87835.3147 EELEC = -1234533.3728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8214E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 701000 TIME(PS) = 16001.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703176.2687 EKtot = 193381.2543 EPtot = -896557.5229 BOND = 9886.4598 ANGLE = 26322.4701 DIHED = 38094.3949 1-4 NB = 12669.1470 1-4 EEL = 163437.3476 VDWAALS = 88449.1525 EELEC = -1235416.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 702000 TIME(PS) = 16002.000 TEMP(K) = 304.25 PRESS = 0.0 Etot = -703184.1307 EKtot = 194433.6775 EPtot = -897617.8082 BOND = 9975.6182 ANGLE = 26070.8015 DIHED = 38091.6925 1-4 NB = 12627.1246 1-4 EEL = 163113.5133 VDWAALS = 89308.7655 EELEC = -1236805.3238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 703000 TIME(PS) = 16003.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703184.2599 EKtot = 193580.2352 EPtot = -896764.4951 BOND = 9843.7346 ANGLE = 26196.7416 DIHED = 38026.6835 1-4 NB = 12725.0315 1-4 EEL = 163357.0198 VDWAALS = 88487.7136 EELEC = -1235401.4197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8250E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 704000 TIME(PS) = 16004.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703178.0781 EKtot = 193882.7786 EPtot = -897060.8567 BOND = 9980.5324 ANGLE = 26064.4905 DIHED = 38027.4335 1-4 NB = 12657.9340 1-4 EEL = 163311.0468 VDWAALS = 87926.1728 EELEC = -1235028.4666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8173E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 705000 TIME(PS) = 16005.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703175.9992 EKtot = 193559.2454 EPtot = -896735.2446 BOND = 9854.2211 ANGLE = 26064.2467 DIHED = 38029.7013 1-4 NB = 12746.2911 1-4 EEL = 163429.2702 VDWAALS = 88271.3855 EELEC = -1235130.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 706000 TIME(PS) = 16006.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703174.9468 EKtot = 193277.3571 EPtot = -896452.3040 BOND = 9958.7669 ANGLE = 26258.1942 DIHED = 38159.3268 1-4 NB = 12645.0691 1-4 EEL = 163369.5594 VDWAALS = 88560.2963 EELEC = -1235403.5167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 707000 TIME(PS) = 16007.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703174.4605 EKtot = 193606.4348 EPtot = -896780.8953 BOND = 9762.1211 ANGLE = 26222.0953 DIHED = 38118.4143 1-4 NB = 12639.2749 1-4 EEL = 163276.9469 VDWAALS = 88779.3175 EELEC = -1235579.0653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 708000 TIME(PS) = 16008.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703177.0401 EKtot = 193551.1810 EPtot = -896728.2211 BOND = 9971.0756 ANGLE = 26128.4061 DIHED = 38103.2699 1-4 NB = 12683.4752 1-4 EEL = 163168.1131 VDWAALS = 88849.8975 EELEC = -1235632.4584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 709000 TIME(PS) = 16009.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703177.8981 EKtot = 193705.3620 EPtot = -896883.2601 BOND = 9918.7776 ANGLE = 26103.4584 DIHED = 37993.3127 1-4 NB = 12593.2514 1-4 EEL = 163203.8561 VDWAALS = 88294.7237 EELEC = -1234990.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 710000 TIME(PS) = 16010.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -703177.7879 EKtot = 193226.8583 EPtot = -896404.6461 BOND = 9813.8777 ANGLE = 26346.9866 DIHED = 37996.3214 1-4 NB = 12608.7521 1-4 EEL = 163191.3270 VDWAALS = 87496.1882 EELEC = -1233858.0992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 711000 TIME(PS) = 16011.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -703176.4361 EKtot = 193146.3428 EPtot = -896322.7789 BOND = 9905.9547 ANGLE = 26181.6855 DIHED = 38075.4630 1-4 NB = 12651.0329 1-4 EEL = 163351.0503 VDWAALS = 86822.5429 EELEC = -1233310.5083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8311E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 712000 TIME(PS) = 16012.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703179.2238 EKtot = 193693.3211 EPtot = -896872.5449 BOND = 9878.5094 ANGLE = 26452.2506 DIHED = 38158.3851 1-4 NB = 12606.6944 1-4 EEL = 163149.6971 VDWAALS = 87661.2362 EELEC = -1234779.3178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 713000 TIME(PS) = 16013.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703174.3868 EKtot = 193517.0228 EPtot = -896691.4096 BOND = 10140.4243 ANGLE = 26170.0617 DIHED = 37989.6407 1-4 NB = 12689.8487 1-4 EEL = 163081.5002 VDWAALS = 88197.0924 EELEC = -1234959.9777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 714000 TIME(PS) = 16014.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703174.3520 EKtot = 193765.9720 EPtot = -896940.3240 BOND = 9875.3731 ANGLE = 26252.0971 DIHED = 38064.4636 1-4 NB = 12681.0795 1-4 EEL = 163301.2877 VDWAALS = 87385.8666 EELEC = -1234500.4916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 715000 TIME(PS) = 16015.000 TEMP(K) = 302.49 PRESS = 0.0 Etot = -703178.7743 EKtot = 193311.1110 EPtot = -896489.8853 BOND = 9989.1346 ANGLE = 26083.5640 DIHED = 38001.4971 1-4 NB = 12637.1546 1-4 EEL = 163438.4047 VDWAALS = 87663.6988 EELEC = -1234303.3392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 716000 TIME(PS) = 16016.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703180.5319 EKtot = 193606.5659 EPtot = -896787.0978 BOND = 10038.0687 ANGLE = 26137.0364 DIHED = 38013.9793 1-4 NB = 12645.2224 1-4 EEL = 163456.7490 VDWAALS = 88738.4159 EELEC = -1235816.5696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 717000 TIME(PS) = 16017.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703176.7701 EKtot = 193366.5738 EPtot = -896543.3439 BOND = 9992.2294 ANGLE = 26338.1897 DIHED = 38048.9157 1-4 NB = 12616.9749 1-4 EEL = 163181.6256 VDWAALS = 87165.7119 EELEC = -1233886.9911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 718000 TIME(PS) = 16018.000 TEMP(K) = 303.42 PRESS = 0.0 Etot = -703179.0979 EKtot = 193906.6051 EPtot = -897085.7030 BOND = 9810.1782 ANGLE = 26211.3624 DIHED = 37986.1493 1-4 NB = 12631.6348 1-4 EEL = 163247.1393 VDWAALS = 88103.8368 EELEC = -1235076.0038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 719000 TIME(PS) = 16019.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703176.7832 EKtot = 193371.2669 EPtot = -896548.0500 BOND = 10023.4414 ANGLE = 26201.3481 DIHED = 38112.8936 1-4 NB = 12578.3892 1-4 EEL = 163331.9935 VDWAALS = 88042.4311 EELEC = -1234838.5470 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 720000 TIME(PS) = 16020.000 TEMP(K) = 303.38 PRESS = 0.0 Etot = -703178.2957 EKtot = 193881.3043 EPtot = -897059.5999 BOND = 9811.8104 ANGLE = 26105.1104 DIHED = 38018.9227 1-4 NB = 12640.3468 1-4 EEL = 163369.3898 VDWAALS = 87708.9516 EELEC = -1234714.1316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8466E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 721000 TIME(PS) = 16021.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703180.2991 EKtot = 193582.9332 EPtot = -896763.2323 BOND = 9954.5234 ANGLE = 26154.3159 DIHED = 38107.1782 1-4 NB = 12659.5875 1-4 EEL = 163339.0523 VDWAALS = 88481.3222 EELEC = -1235459.2118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 722000 TIME(PS) = 16022.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703176.5770 EKtot = 193749.9196 EPtot = -896926.4966 BOND = 9888.8123 ANGLE = 26211.9861 DIHED = 38029.6605 1-4 NB = 12660.3004 1-4 EEL = 163427.1452 VDWAALS = 87706.6388 EELEC = -1234851.0399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 723000 TIME(PS) = 16023.000 TEMP(K) = 302.45 PRESS = 0.0 Etot = -703175.7805 EKtot = 193281.2658 EPtot = -896457.0463 BOND = 9860.2857 ANGLE = 26083.1583 DIHED = 38015.8368 1-4 NB = 12689.9097 1-4 EEL = 163302.0190 VDWAALS = 88094.1870 EELEC = -1234502.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 724000 TIME(PS) = 16024.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703177.2751 EKtot = 193604.4401 EPtot = -896781.7152 BOND = 9879.4754 ANGLE = 26062.3654 DIHED = 38072.8002 1-4 NB = 12635.9016 1-4 EEL = 163361.1358 VDWAALS = 87482.8350 EELEC = -1234276.2286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 725000 TIME(PS) = 16025.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703175.4679 EKtot = 193658.2798 EPtot = -896833.7477 BOND = 9891.2436 ANGLE = 26156.7828 DIHED = 38009.1038 1-4 NB = 12611.4580 1-4 EEL = 163283.3957 VDWAALS = 87774.3828 EELEC = -1234560.1144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 726000 TIME(PS) = 16026.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703177.5824 EKtot = 193738.3541 EPtot = -896915.9365 BOND = 9878.0526 ANGLE = 25930.3826 DIHED = 38009.6618 1-4 NB = 12667.0635 1-4 EEL = 163341.8242 VDWAALS = 88090.0204 EELEC = -1234832.9416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 727000 TIME(PS) = 16027.000 TEMP(K) = 303.60 PRESS = 0.0 Etot = -703179.7397 EKtot = 194021.6242 EPtot = -897201.3639 BOND = 9885.7710 ANGLE = 26073.3263 DIHED = 38101.5136 1-4 NB = 12592.7539 1-4 EEL = 163255.0289 VDWAALS = 88822.8610 EELEC = -1235932.6186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 728000 TIME(PS) = 16028.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703180.6259 EKtot = 193577.2151 EPtot = -896757.8410 BOND = 9763.8177 ANGLE = 26265.0975 DIHED = 38028.4485 1-4 NB = 12657.5890 1-4 EEL = 163314.7963 VDWAALS = 87859.3100 EELEC = -1234646.9000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 729000 TIME(PS) = 16029.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703178.5132 EKtot = 193369.4184 EPtot = -896547.9316 BOND = 9854.9919 ANGLE = 26024.9415 DIHED = 38096.5423 1-4 NB = 12670.4033 1-4 EEL = 163452.3138 VDWAALS = 87868.5541 EELEC = -1234515.6786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 730000 TIME(PS) = 16030.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -703180.5831 EKtot = 193974.7732 EPtot = -897155.3563 BOND = 9899.8511 ANGLE = 26177.7806 DIHED = 38048.5007 1-4 NB = 12743.5608 1-4 EEL = 163271.2019 VDWAALS = 88981.5230 EELEC = -1236277.7745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 731000 TIME(PS) = 16031.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703173.5434 EKtot = 193535.3527 EPtot = -896708.8962 BOND = 9924.7757 ANGLE = 26218.6421 DIHED = 38040.2467 1-4 NB = 12584.4296 1-4 EEL = 163380.7577 VDWAALS = 88367.5498 EELEC = -1235225.2977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 732000 TIME(PS) = 16032.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703174.1217 EKtot = 193670.9269 EPtot = -896845.0485 BOND = 9928.7747 ANGLE = 26259.9593 DIHED = 38045.9663 1-4 NB = 12656.4597 1-4 EEL = 163191.0675 VDWAALS = 87904.4390 EELEC = -1234831.7150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8247E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 733000 TIME(PS) = 16033.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703179.1869 EKtot = 194039.6539 EPtot = -897218.8408 BOND = 9902.0846 ANGLE = 26143.6125 DIHED = 37968.4088 1-4 NB = 12673.6459 1-4 EEL = 163213.0682 VDWAALS = 88414.9932 EELEC = -1235534.6540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8266E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 734000 TIME(PS) = 16034.000 TEMP(K) = 303.09 PRESS = 0.0 Etot = -703173.7939 EKtot = 193696.4384 EPtot = -896870.2323 BOND = 9951.2579 ANGLE = 26327.8951 DIHED = 38067.0201 1-4 NB = 12602.0756 1-4 EEL = 163212.1516 VDWAALS = 88350.8371 EELEC = -1235381.4697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8217E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 735000 TIME(PS) = 16035.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703174.5469 EKtot = 194041.5217 EPtot = -897216.0686 BOND = 9926.8129 ANGLE = 26225.5962 DIHED = 38059.3814 1-4 NB = 12695.2494 1-4 EEL = 163310.6898 VDWAALS = 87766.2861 EELEC = -1235200.0843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 736000 TIME(PS) = 16036.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703173.7280 EKtot = 193490.1132 EPtot = -896663.8413 BOND = 9854.2364 ANGLE = 26379.7840 DIHED = 37996.2590 1-4 NB = 12604.7265 1-4 EEL = 162988.7101 VDWAALS = 88453.4910 EELEC = -1234941.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 737000 TIME(PS) = 16037.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703178.9188 EKtot = 193642.8247 EPtot = -896821.7435 BOND = 9830.6999 ANGLE = 26052.5027 DIHED = 38089.9753 1-4 NB = 12693.3387 1-4 EEL = 163247.6079 VDWAALS = 87502.2158 EELEC = -1234238.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 738000 TIME(PS) = 16038.000 TEMP(K) = 302.83 PRESS = 0.0 Etot = -703174.4477 EKtot = 193524.6619 EPtot = -896699.1096 BOND = 9888.5788 ANGLE = 26300.7600 DIHED = 38041.6897 1-4 NB = 12716.4110 1-4 EEL = 163292.7801 VDWAALS = 88159.9817 EELEC = -1235099.3109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 739000 TIME(PS) = 16039.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -703175.2474 EKtot = 193115.9278 EPtot = -896291.1751 BOND = 10047.5333 ANGLE = 26284.3387 DIHED = 38071.2860 1-4 NB = 12599.4282 1-4 EEL = 163194.0452 VDWAALS = 87835.2132 EELEC = -1234323.0198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 740000 TIME(PS) = 16040.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703176.7264 EKtot = 193599.0881 EPtot = -896775.8145 BOND = 9971.8781 ANGLE = 26292.9772 DIHED = 38071.2249 1-4 NB = 12605.0119 1-4 EEL = 163409.2251 VDWAALS = 88556.0910 EELEC = -1235682.2229 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 741000 TIME(PS) = 16041.000 TEMP(K) = 303.04 PRESS = 0.0 Etot = -703176.6971 EKtot = 193662.5932 EPtot = -896839.2904 BOND = 9835.3962 ANGLE = 26167.7698 DIHED = 38022.3919 1-4 NB = 12700.8278 1-4 EEL = 163350.7499 VDWAALS = 87494.4083 EELEC = -1234410.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 742000 TIME(PS) = 16042.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703175.5054 EKtot = 193430.3795 EPtot = -896605.8849 BOND = 9895.8104 ANGLE = 26187.2878 DIHED = 37982.3988 1-4 NB = 12738.6579 1-4 EEL = 163266.9811 VDWAALS = 88115.5990 EELEC = -1234792.6199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8314E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 743000 TIME(PS) = 16043.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703179.4964 EKtot = 193755.6524 EPtot = -896935.1488 BOND = 9678.7960 ANGLE = 26131.3605 DIHED = 37932.3728 1-4 NB = 12671.5529 1-4 EEL = 163371.5448 VDWAALS = 88218.8565 EELEC = -1234939.6323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 744000 TIME(PS) = 16044.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703179.1328 EKtot = 193996.5300 EPtot = -897175.6628 BOND = 9901.0649 ANGLE = 26019.2199 DIHED = 38010.8260 1-4 NB = 12674.3093 1-4 EEL = 163190.5776 VDWAALS = 87925.5217 EELEC = -1234897.1823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 745000 TIME(PS) = 16045.000 TEMP(K) = 303.33 PRESS = 0.0 Etot = -703177.9727 EKtot = 193849.8358 EPtot = -897027.8085 BOND = 9840.1433 ANGLE = 26216.7126 DIHED = 38058.6836 1-4 NB = 12746.6158 1-4 EEL = 163499.9677 VDWAALS = 88987.3920 EELEC = -1236377.3235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 746000 TIME(PS) = 16046.000 TEMP(K) = 303.30 PRESS = 0.0 Etot = -703177.0031 EKtot = 193826.5216 EPtot = -897003.5247 BOND = 10039.1601 ANGLE = 26228.3136 DIHED = 37992.1917 1-4 NB = 12611.8221 1-4 EEL = 163110.7660 VDWAALS = 88868.8668 EELEC = -1235854.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 747000 TIME(PS) = 16047.000 TEMP(K) = 303.92 PRESS = 0.0 Etot = -703180.0518 EKtot = 194225.6091 EPtot = -897405.6609 BOND = 9814.8618 ANGLE = 26144.1853 DIHED = 38011.3226 1-4 NB = 12637.9573 1-4 EEL = 163077.2505 VDWAALS = 88345.4291 EELEC = -1235436.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8445E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 748000 TIME(PS) = 16048.000 TEMP(K) = 302.63 PRESS = 0.0 Etot = -703175.5358 EKtot = 193398.4744 EPtot = -896574.0102 BOND = 10001.8294 ANGLE = 26156.7201 DIHED = 38033.3892 1-4 NB = 12616.6565 1-4 EEL = 163193.0545 VDWAALS = 87768.5539 EELEC = -1234344.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 749000 TIME(PS) = 16049.000 TEMP(K) = 302.69 PRESS = 0.0 Etot = -703176.2433 EKtot = 193440.2505 EPtot = -896616.4939 BOND = 9849.5364 ANGLE = 26310.7220 DIHED = 37926.2071 1-4 NB = 12741.0145 1-4 EEL = 163100.3031 VDWAALS = 87714.6515 EELEC = -1234258.9285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 750000 TIME(PS) = 16050.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703175.6462 EKtot = 193631.5094 EPtot = -896807.1556 BOND = 9859.5983 ANGLE = 26227.3896 DIHED = 38052.4535 1-4 NB = 12679.0812 1-4 EEL = 163284.2326 VDWAALS = 87837.9624 EELEC = -1234747.8731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8471E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 751000 TIME(PS) = 16051.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703177.9919 EKtot = 193593.4610 EPtot = -896771.4528 BOND = 9802.3224 ANGLE = 26139.6796 DIHED = 37953.8907 1-4 NB = 12615.3336 1-4 EEL = 163251.7926 VDWAALS = 87506.5986 EELEC = -1234041.0703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 752000 TIME(PS) = 16052.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703178.2039 EKtot = 193578.8317 EPtot = -896757.0356 BOND = 9873.3879 ANGLE = 26069.7081 DIHED = 37997.5134 1-4 NB = 12597.0320 1-4 EEL = 163244.5320 VDWAALS = 88082.9038 EELEC = -1234622.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 753000 TIME(PS) = 16053.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703178.1422 EKtot = 193505.9940 EPtot = -896684.1362 BOND = 9926.0033 ANGLE = 26052.8757 DIHED = 37976.0723 1-4 NB = 12645.7873 1-4 EEL = 163351.6360 VDWAALS = 88125.6861 EELEC = -1234762.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8200E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 754000 TIME(PS) = 16054.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703175.3301 EKtot = 193421.1135 EPtot = -896596.4436 BOND = 9791.6019 ANGLE = 26335.8254 DIHED = 38077.2782 1-4 NB = 12685.6319 1-4 EEL = 163312.3065 VDWAALS = 87738.7566 EELEC = -1234537.8441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 755000 TIME(PS) = 16055.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703176.3004 EKtot = 193672.1609 EPtot = -896848.4612 BOND = 9841.4910 ANGLE = 26241.7046 DIHED = 38045.8575 1-4 NB = 12686.4449 1-4 EEL = 163077.5622 VDWAALS = 87750.2552 EELEC = -1234491.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8179E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 756000 TIME(PS) = 16056.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703176.5984 EKtot = 193607.8431 EPtot = -896784.4415 BOND = 9743.4512 ANGLE = 25978.2110 DIHED = 38086.8347 1-4 NB = 12670.4326 1-4 EEL = 163341.1872 VDWAALS = 88562.2429 EELEC = -1235166.8012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 757000 TIME(PS) = 16057.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703176.3010 EKtot = 193673.5229 EPtot = -896849.8239 BOND = 9919.6041 ANGLE = 26270.5340 DIHED = 37973.3605 1-4 NB = 12610.7539 1-4 EEL = 163023.5223 VDWAALS = 87694.3318 EELEC = -1234341.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 758000 TIME(PS) = 16058.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703173.7622 EKtot = 193605.2811 EPtot = -896779.0433 BOND = 9803.6628 ANGLE = 26206.4321 DIHED = 38085.7456 1-4 NB = 12668.0082 1-4 EEL = 163324.4857 VDWAALS = 88145.4967 EELEC = -1235012.8743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8232E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 759000 TIME(PS) = 16059.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703175.3362 EKtot = 193726.2687 EPtot = -896901.6049 BOND = 9937.1742 ANGLE = 26187.7266 DIHED = 37941.4348 1-4 NB = 12541.6965 1-4 EEL = 163287.0893 VDWAALS = 88710.2388 EELEC = -1235506.9651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8118E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 760000 TIME(PS) = 16060.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703173.3620 EKtot = 193745.9118 EPtot = -896919.2738 BOND = 9967.9930 ANGLE = 26019.0163 DIHED = 38067.3474 1-4 NB = 12593.6962 1-4 EEL = 163216.9789 VDWAALS = 87944.3350 EELEC = -1234728.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 761000 TIME(PS) = 16061.000 TEMP(K) = 302.56 PRESS = 0.0 Etot = -703174.6727 EKtot = 193355.0011 EPtot = -896529.6738 BOND = 9966.4540 ANGLE = 26218.7461 DIHED = 38004.4798 1-4 NB = 12688.6423 1-4 EEL = 163335.5556 VDWAALS = 88449.2337 EELEC = -1235192.7853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8384E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 762000 TIME(PS) = 16062.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -703177.7967 EKtot = 194046.5519 EPtot = -897224.3486 BOND = 9878.8919 ANGLE = 25907.3055 DIHED = 37977.8375 1-4 NB = 12626.7625 1-4 EEL = 163356.2411 VDWAALS = 88621.2516 EELEC = -1235592.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 763000 TIME(PS) = 16063.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703178.0752 EKtot = 193500.7243 EPtot = -896678.7994 BOND = 9980.1006 ANGLE = 26108.3319 DIHED = 38001.0182 1-4 NB = 12708.0671 1-4 EEL = 163370.8787 VDWAALS = 87797.6306 EELEC = -1234644.8265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 764000 TIME(PS) = 16064.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703173.6863 EKtot = 193553.6323 EPtot = -896727.3186 BOND = 9940.9175 ANGLE = 26344.5063 DIHED = 38010.4458 1-4 NB = 12602.9941 1-4 EEL = 163297.1044 VDWAALS = 88472.6480 EELEC = -1235395.9347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 765000 TIME(PS) = 16065.000 TEMP(K) = 303.79 PRESS = 0.0 Etot = -703178.1844 EKtot = 194141.7617 EPtot = -897319.9461 BOND = 9793.1080 ANGLE = 26130.8674 DIHED = 37983.5942 1-4 NB = 12745.8221 1-4 EEL = 163198.3003 VDWAALS = 87502.3155 EELEC = -1234673.9536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 766000 TIME(PS) = 16066.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703180.5566 EKtot = 193913.3151 EPtot = -897093.8717 BOND = 9831.6496 ANGLE = 25977.5926 DIHED = 37940.5357 1-4 NB = 12673.4630 1-4 EEL = 163367.6777 VDWAALS = 88426.3071 EELEC = -1235311.0975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 767000 TIME(PS) = 16067.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703181.2199 EKtot = 193734.3884 EPtot = -896915.6083 BOND = 9923.9449 ANGLE = 25986.0343 DIHED = 38005.2893 1-4 NB = 12656.8314 1-4 EEL = 163414.6096 VDWAALS = 88398.7798 EELEC = -1235301.0976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 768000 TIME(PS) = 16068.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703176.1708 EKtot = 193639.4615 EPtot = -896815.6323 BOND = 9897.4216 ANGLE = 26084.4455 DIHED = 37979.2074 1-4 NB = 12721.6288 1-4 EEL = 163316.3271 VDWAALS = 88736.1658 EELEC = -1235550.8285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8453E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 769000 TIME(PS) = 16069.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703180.8234 EKtot = 193818.7079 EPtot = -896999.5312 BOND = 10023.8024 ANGLE = 26001.2057 DIHED = 37896.1498 1-4 NB = 12694.9531 1-4 EEL = 163301.9294 VDWAALS = 87661.0582 EELEC = -1234578.6298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 770000 TIME(PS) = 16070.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703175.3047 EKtot = 193760.9207 EPtot = -896936.2253 BOND = 9894.7316 ANGLE = 26299.8199 DIHED = 37966.2897 1-4 NB = 12655.2257 1-4 EEL = 163258.8124 VDWAALS = 88024.1972 EELEC = -1235035.3018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 771000 TIME(PS) = 16071.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703173.6979 EKtot = 193489.4503 EPtot = -896663.1482 BOND = 9847.5333 ANGLE = 26304.1873 DIHED = 38037.4382 1-4 NB = 12634.8074 1-4 EEL = 163023.1277 VDWAALS = 88232.9743 EELEC = -1234743.2164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8443E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 772000 TIME(PS) = 16072.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703174.9796 EKtot = 193500.7730 EPtot = -896675.7526 BOND = 9860.7876 ANGLE = 26239.7569 DIHED = 37923.9505 1-4 NB = 12648.1762 1-4 EEL = 162992.4675 VDWAALS = 87673.6152 EELEC = -1234014.5065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 773000 TIME(PS) = 16073.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703178.0756 EKtot = 193403.5123 EPtot = -896581.5879 BOND = 9865.3619 ANGLE = 26201.2731 DIHED = 37964.1231 1-4 NB = 12671.9185 1-4 EEL = 163127.2720 VDWAALS = 87795.0111 EELEC = -1234206.5476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 774000 TIME(PS) = 16074.000 TEMP(K) = 302.14 PRESS = 0.0 Etot = -703174.6352 EKtot = 193084.7236 EPtot = -896259.3588 BOND = 9995.8001 ANGLE = 26353.5489 DIHED = 38066.6659 1-4 NB = 12600.5701 1-4 EEL = 163185.8917 VDWAALS = 88090.5647 EELEC = -1234552.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 775000 TIME(PS) = 16075.000 TEMP(K) = 302.88 PRESS = 0.0 Etot = -703176.8242 EKtot = 193556.7399 EPtot = -896733.5641 BOND = 9925.8037 ANGLE = 26186.9850 DIHED = 37976.2450 1-4 NB = 12588.9659 1-4 EEL = 163177.4366 VDWAALS = 88955.0489 EELEC = -1235544.0493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 776000 TIME(PS) = 16076.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703174.2841 EKtot = 193632.8327 EPtot = -896807.1168 BOND = 10072.7541 ANGLE = 26192.4241 DIHED = 38131.9023 1-4 NB = 12572.0678 1-4 EEL = 163006.1947 VDWAALS = 87798.3088 EELEC = -1234580.7686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 777000 TIME(PS) = 16077.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703175.5564 EKtot = 193909.2493 EPtot = -897084.8058 BOND = 9850.8050 ANGLE = 26185.4433 DIHED = 37996.7316 1-4 NB = 12712.7847 1-4 EEL = 163247.8458 VDWAALS = 88233.7043 EELEC = -1235312.1204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 778000 TIME(PS) = 16078.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703176.5779 EKtot = 193555.6511 EPtot = -896732.2290 BOND = 9747.3233 ANGLE = 26138.7285 DIHED = 37935.9907 1-4 NB = 12639.4873 1-4 EEL = 163209.9354 VDWAALS = 88234.0200 EELEC = -1234637.7142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8225E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 779000 TIME(PS) = 16079.000 TEMP(K) = 302.89 PRESS = 0.0 Etot = -703179.6878 EKtot = 193568.1011 EPtot = -896747.7889 BOND = 9936.2177 ANGLE = 26067.5721 DIHED = 38097.3113 1-4 NB = 12638.8007 1-4 EEL = 163373.2339 VDWAALS = 88420.9956 EELEC = -1235281.9202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 780000 TIME(PS) = 16080.000 TEMP(K) = 302.64 PRESS = 0.0 Etot = -703175.6043 EKtot = 193407.9187 EPtot = -896583.5230 BOND = 9892.3209 ANGLE = 26150.3079 DIHED = 38002.5792 1-4 NB = 12595.1770 1-4 EEL = 163284.0730 VDWAALS = 87899.3448 EELEC = -1234407.3258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 781000 TIME(PS) = 16081.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703178.9885 EKtot = 193323.7198 EPtot = -896502.7083 BOND = 9782.9325 ANGLE = 26229.3924 DIHED = 38060.6576 1-4 NB = 12589.8348 1-4 EEL = 163172.1407 VDWAALS = 87427.1404 EELEC = -1233764.8065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 782000 TIME(PS) = 16082.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703176.5737 EKtot = 193673.6124 EPtot = -896850.1861 BOND = 9890.2008 ANGLE = 26181.2545 DIHED = 38036.5618 1-4 NB = 12639.3791 1-4 EEL = 163227.0727 VDWAALS = 87580.1153 EELEC = -1234404.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 783000 TIME(PS) = 16083.000 TEMP(K) = 304.06 PRESS = 0.0 Etot = -703179.6601 EKtot = 194310.4690 EPtot = -897490.1291 BOND = 9886.5848 ANGLE = 26140.3829 DIHED = 38066.8010 1-4 NB = 12634.0915 1-4 EEL = 163174.9353 VDWAALS = 88623.8788 EELEC = -1236016.8034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 784000 TIME(PS) = 16084.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703179.7919 EKtot = 193717.5940 EPtot = -896897.3859 BOND = 9886.3912 ANGLE = 26140.9605 DIHED = 37888.1380 1-4 NB = 12694.6872 1-4 EEL = 163182.1705 VDWAALS = 87224.1367 EELEC = -1233913.8700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 785000 TIME(PS) = 16085.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703175.8838 EKtot = 193605.5347 EPtot = -896781.4186 BOND = 9965.8991 ANGLE = 26355.0058 DIHED = 38014.1401 1-4 NB = 12545.6709 1-4 EEL = 163142.9945 VDWAALS = 87808.5722 EELEC = -1234613.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 786000 TIME(PS) = 16086.000 TEMP(K) = 303.73 PRESS = 0.0 Etot = -703177.1145 EKtot = 194101.7691 EPtot = -897278.8835 BOND = 9850.0995 ANGLE = 26303.8925 DIHED = 38069.4505 1-4 NB = 12652.5316 1-4 EEL = 163251.5355 VDWAALS = 88768.5217 EELEC = -1236174.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 787000 TIME(PS) = 16087.000 TEMP(K) = 303.82 PRESS = 0.0 Etot = -703173.0505 EKtot = 194160.3004 EPtot = -897333.3510 BOND = 9962.9901 ANGLE = 26058.4051 DIHED = 38018.5834 1-4 NB = 12703.5593 1-4 EEL = 163247.8424 VDWAALS = 88249.3097 EELEC = -1235574.0410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8187E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 788000 TIME(PS) = 16088.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -703172.9077 EKtot = 193182.6587 EPtot = -896355.5664 BOND = 9897.9137 ANGLE = 26281.0798 DIHED = 38013.0431 1-4 NB = 12667.2365 1-4 EEL = 163183.0700 VDWAALS = 88884.5409 EELEC = -1235282.4503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 789000 TIME(PS) = 16089.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703179.2450 EKtot = 193705.8778 EPtot = -896885.1228 BOND = 9887.0032 ANGLE = 26270.2185 DIHED = 38020.8863 1-4 NB = 12742.7598 1-4 EEL = 163191.9796 VDWAALS = 87607.0252 EELEC = -1234604.9955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 790000 TIME(PS) = 16090.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703175.2286 EKtot = 193591.1604 EPtot = -896766.3889 BOND = 10018.8953 ANGLE = 26383.0632 DIHED = 38049.2824 1-4 NB = 12541.2008 1-4 EEL = 163169.8457 VDWAALS = 88217.1988 EELEC = -1235145.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 791000 TIME(PS) = 16091.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703178.9107 EKtot = 193720.7435 EPtot = -896899.6542 BOND = 9835.5554 ANGLE = 26274.0171 DIHED = 37975.5850 1-4 NB = 12575.9298 1-4 EEL = 163331.1145 VDWAALS = 87821.2863 EELEC = -1234713.1423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 792000 TIME(PS) = 16092.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703174.4121 EKtot = 193572.6986 EPtot = -896747.1107 BOND = 9880.2058 ANGLE = 26275.8878 DIHED = 37999.4182 1-4 NB = 12679.7722 1-4 EEL = 163243.6313 VDWAALS = 88632.4470 EELEC = -1235458.4730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 793000 TIME(PS) = 16093.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703174.2017 EKtot = 193956.1563 EPtot = -897130.3580 BOND = 9948.0915 ANGLE = 25991.1599 DIHED = 38041.4734 1-4 NB = 12656.6547 1-4 EEL = 163434.4205 VDWAALS = 88028.0648 EELEC = -1235230.2228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 794000 TIME(PS) = 16094.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703176.9010 EKtot = 194093.0227 EPtot = -897269.9236 BOND = 9862.6254 ANGLE = 26017.8474 DIHED = 38016.8103 1-4 NB = 12638.9228 1-4 EEL = 163356.0761 VDWAALS = 88667.2618 EELEC = -1235829.4674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 795000 TIME(PS) = 16095.000 TEMP(K) = 303.02 PRESS = 0.0 Etot = -703177.3412 EKtot = 193648.4205 EPtot = -896825.7617 BOND = 9924.4472 ANGLE = 26234.8003 DIHED = 38068.8748 1-4 NB = 12638.2017 1-4 EEL = 163302.9868 VDWAALS = 87815.4409 EELEC = -1234810.5134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 796000 TIME(PS) = 16096.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703178.6298 EKtot = 193820.7467 EPtot = -896999.3766 BOND = 9907.3666 ANGLE = 26022.0512 DIHED = 37914.2118 1-4 NB = 12599.1447 1-4 EEL = 163195.7573 VDWAALS = 88485.6803 EELEC = -1235123.5884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8133E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 797000 TIME(PS) = 16097.000 TEMP(K) = 303.49 PRESS = 0.0 Etot = -703177.9399 EKtot = 193949.3722 EPtot = -897127.3121 BOND = 9865.0159 ANGLE = 26087.1687 DIHED = 38102.9366 1-4 NB = 12647.3359 1-4 EEL = 163168.8251 VDWAALS = 87967.3936 EELEC = -1234965.9879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 798000 TIME(PS) = 16098.000 TEMP(K) = 303.26 PRESS = 0.0 Etot = -703176.1621 EKtot = 193799.8529 EPtot = -896976.0150 BOND = 9827.7056 ANGLE = 26201.4130 DIHED = 38086.1052 1-4 NB = 12606.5655 1-4 EEL = 163276.8581 VDWAALS = 87462.0542 EELEC = -1234436.7165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 799000 TIME(PS) = 16099.000 TEMP(K) = 302.28 PRESS = 0.0 Etot = -703173.5356 EKtot = 193174.9212 EPtot = -896348.4568 BOND = 9990.0527 ANGLE = 26348.4029 DIHED = 38058.6766 1-4 NB = 12626.6712 1-4 EEL = 163126.5568 VDWAALS = 87963.8095 EELEC = -1234462.6266 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 800000 TIME(PS) = 16100.000 TEMP(K) = 302.58 PRESS = 0.0 Etot = -703172.2297 EKtot = 193367.9926 EPtot = -896540.2223 BOND = 9945.6692 ANGLE = 25895.3884 DIHED = 37994.1177 1-4 NB = 12591.7842 1-4 EEL = 163481.2447 VDWAALS = 88649.4238 EELEC = -1235097.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 801000 TIME(PS) = 16101.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703178.9326 EKtot = 193430.7533 EPtot = -896609.6859 BOND = 9786.7149 ANGLE = 26043.3776 DIHED = 38069.9090 1-4 NB = 12615.6890 1-4 EEL = 163180.2258 VDWAALS = 88049.8765 EELEC = -1234355.4787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 802000 TIME(PS) = 16102.000 TEMP(K) = 302.65 PRESS = 0.0 Etot = -703176.2862 EKtot = 193411.8550 EPtot = -896588.1412 BOND = 9813.2330 ANGLE = 26126.8521 DIHED = 38063.0193 1-4 NB = 12654.8639 1-4 EEL = 163366.7844 VDWAALS = 88884.0552 EELEC = -1235496.9491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 803000 TIME(PS) = 16103.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703174.2830 EKtot = 193349.3612 EPtot = -896523.6442 BOND = 9791.4675 ANGLE = 26220.7410 DIHED = 38127.4121 1-4 NB = 12718.0175 1-4 EEL = 163173.3192 VDWAALS = 87036.6294 EELEC = -1233591.2309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 804000 TIME(PS) = 16104.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703174.6201 EKtot = 193378.5916 EPtot = -896553.2118 BOND = 9895.1026 ANGLE = 26112.4187 DIHED = 38052.3791 1-4 NB = 12678.1746 1-4 EEL = 163284.4639 VDWAALS = 88127.9828 EELEC = -1234703.7336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 805000 TIME(PS) = 16105.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703175.7033 EKtot = 193955.8051 EPtot = -897131.5084 BOND = 9951.8448 ANGLE = 26183.3242 DIHED = 37907.1705 1-4 NB = 12637.6591 1-4 EEL = 163217.3314 VDWAALS = 88920.0499 EELEC = -1235948.8883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 806000 TIME(PS) = 16106.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -703175.1458 EKtot = 193298.4631 EPtot = -896473.6088 BOND = 9856.4556 ANGLE = 26208.4954 DIHED = 37942.0406 1-4 NB = 12590.2491 1-4 EEL = 163111.6215 VDWAALS = 87812.6280 EELEC = -1233995.0990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 807000 TIME(PS) = 16107.000 TEMP(K) = 302.19 PRESS = 0.0 Etot = -703173.9626 EKtot = 193120.0456 EPtot = -896294.0082 BOND = 10006.4879 ANGLE = 26026.5328 DIHED = 38102.0328 1-4 NB = 12585.8383 1-4 EEL = 163133.7475 VDWAALS = 88827.5985 EELEC = -1234976.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 808000 TIME(PS) = 16108.000 TEMP(K) = 303.03 PRESS = 0.0 Etot = -703175.6300 EKtot = 193657.6854 EPtot = -896833.3153 BOND = 9910.6660 ANGLE = 26125.1093 DIHED = 37909.1030 1-4 NB = 12621.1543 1-4 EEL = 163260.6729 VDWAALS = 88100.6487 EELEC = -1234760.6696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8309E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 809000 TIME(PS) = 16109.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703175.0750 EKtot = 193378.0393 EPtot = -896553.1143 BOND = 9953.5226 ANGLE = 26153.3435 DIHED = 37995.3127 1-4 NB = 12627.3514 1-4 EEL = 163234.1692 VDWAALS = 87704.5185 EELEC = -1234221.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 810000 TIME(PS) = 16110.000 TEMP(K) = 302.98 PRESS = 0.0 Etot = -703174.9070 EKtot = 193625.9264 EPtot = -896800.8333 BOND = 9980.5021 ANGLE = 26165.3401 DIHED = 38115.1429 1-4 NB = 12621.5644 1-4 EEL = 163131.0961 VDWAALS = 87904.3125 EELEC = -1234718.7913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 811000 TIME(PS) = 16111.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703177.0747 EKtot = 193796.8034 EPtot = -896973.8781 BOND = 9891.7791 ANGLE = 26223.2770 DIHED = 38093.7692 1-4 NB = 12700.8162 1-4 EEL = 163239.6129 VDWAALS = 86892.0736 EELEC = -1234015.2062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 812000 TIME(PS) = 16112.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703176.1229 EKtot = 193635.7986 EPtot = -896811.9215 BOND = 9853.5986 ANGLE = 26144.8440 DIHED = 37864.8877 1-4 NB = 12650.3063 1-4 EEL = 163134.6848 VDWAALS = 87968.9433 EELEC = -1234429.1862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 813000 TIME(PS) = 16113.000 TEMP(K) = 303.47 PRESS = 0.0 Etot = -703179.1248 EKtot = 193935.5360 EPtot = -897114.6608 BOND = 9873.7713 ANGLE = 26112.8192 DIHED = 38001.5331 1-4 NB = 12608.2318 1-4 EEL = 163139.4823 VDWAALS = 88050.8755 EELEC = -1234901.3741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 814000 TIME(PS) = 16114.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703174.9723 EKtot = 193868.8955 EPtot = -897043.8678 BOND = 9777.5156 ANGLE = 26167.3812 DIHED = 38022.8610 1-4 NB = 12620.1020 1-4 EEL = 163262.9257 VDWAALS = 88164.7551 EELEC = -1235059.4085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8317E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 815000 TIME(PS) = 16115.000 TEMP(K) = 302.72 PRESS = 0.0 Etot = -703174.2299 EKtot = 193457.9328 EPtot = -896632.1627 BOND = 9645.9024 ANGLE = 26282.8301 DIHED = 37967.2058 1-4 NB = 12720.1771 1-4 EEL = 163278.7449 VDWAALS = 88059.2728 EELEC = -1234586.2959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 816000 TIME(PS) = 16116.000 TEMP(K) = 302.23 PRESS = 0.0 Etot = -703175.4632 EKtot = 193144.9035 EPtot = -896320.3667 BOND = 9865.3950 ANGLE = 26023.7822 DIHED = 37978.2476 1-4 NB = 12632.4893 1-4 EEL = 163253.3541 VDWAALS = 87456.2412 EELEC = -1233529.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 817000 TIME(PS) = 16117.000 TEMP(K) = 303.52 PRESS = 0.0 Etot = -703175.9500 EKtot = 193966.4292 EPtot = -897142.3793 BOND = 9966.5656 ANGLE = 25820.9881 DIHED = 38057.1520 1-4 NB = 12710.6352 1-4 EEL = 163334.1491 VDWAALS = 87963.0651 EELEC = -1234994.9343 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 818000 TIME(PS) = 16118.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703180.3985 EKtot = 193594.7371 EPtot = -896775.1355 BOND = 9953.2977 ANGLE = 25984.3783 DIHED = 38034.2391 1-4 NB = 12597.3909 1-4 EEL = 163127.4790 VDWAALS = 87583.8016 EELEC = -1234055.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 819000 TIME(PS) = 16119.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703176.5877 EKtot = 193347.4827 EPtot = -896524.0704 BOND = 9905.4491 ANGLE = 26218.0662 DIHED = 38150.1335 1-4 NB = 12600.4480 1-4 EEL = 163133.1533 VDWAALS = 87702.6515 EELEC = -1234233.9721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8264E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 820000 TIME(PS) = 16120.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703180.4563 EKtot = 193831.0156 EPtot = -897011.4719 BOND = 9897.5048 ANGLE = 26004.2845 DIHED = 37987.3090 1-4 NB = 12636.8155 1-4 EEL = 163295.4120 VDWAALS = 87836.4183 EELEC = -1234669.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8306E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 821000 TIME(PS) = 16121.000 TEMP(K) = 303.39 PRESS = 0.0 Etot = -703174.3420 EKtot = 193887.7796 EPtot = -897062.1216 BOND = 9886.4429 ANGLE = 26175.9182 DIHED = 38057.8878 1-4 NB = 12631.5050 1-4 EEL = 163224.5509 VDWAALS = 88846.6543 EELEC = -1235885.0807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 822000 TIME(PS) = 16122.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703174.7422 EKtot = 193327.0847 EPtot = -896501.8269 BOND = 9908.5611 ANGLE = 26160.0802 DIHED = 38011.1422 1-4 NB = 12704.0769 1-4 EEL = 163222.6400 VDWAALS = 88148.3448 EELEC = -1234656.6721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 823000 TIME(PS) = 16123.000 TEMP(K) = 303.36 PRESS = 0.0 Etot = -703176.1361 EKtot = 193865.9072 EPtot = -897042.0433 BOND = 9931.4452 ANGLE = 26248.1629 DIHED = 38046.2984 1-4 NB = 12658.0570 1-4 EEL = 163207.1461 VDWAALS = 88419.2916 EELEC = -1235552.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8357E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 824000 TIME(PS) = 16124.000 TEMP(K) = 303.94 PRESS = 0.0 Etot = -703175.5993 EKtot = 194234.7064 EPtot = -897410.3058 BOND = 9972.6942 ANGLE = 25929.1057 DIHED = 37950.9723 1-4 NB = 12610.1410 1-4 EEL = 163394.6819 VDWAALS = 88291.2524 EELEC = -1235559.1533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8108E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 825000 TIME(PS) = 16125.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703174.0376 EKtot = 193698.4154 EPtot = -896872.4530 BOND = 9848.5185 ANGLE = 26297.4076 DIHED = 38037.8152 1-4 NB = 12644.5808 1-4 EEL = 163119.9640 VDWAALS = 88789.6911 EELEC = -1235610.4302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8196E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 826000 TIME(PS) = 16126.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703170.2948 EKtot = 193443.9918 EPtot = -896614.2866 BOND = 9882.8898 ANGLE = 26288.8668 DIHED = 37949.7850 1-4 NB = 12605.2302 1-4 EEL = 163248.7957 VDWAALS = 88678.6246 EELEC = -1235268.4788 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 827000 TIME(PS) = 16127.000 TEMP(K) = 302.60 PRESS = 0.0 Etot = -703172.3100 EKtot = 193383.2494 EPtot = -896555.5594 BOND = 9897.9098 ANGLE = 26330.0707 DIHED = 38077.4747 1-4 NB = 12654.4098 1-4 EEL = 163340.9351 VDWAALS = 87421.6963 EELEC = -1234278.0560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 828000 TIME(PS) = 16128.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703174.7766 EKtot = 193721.4821 EPtot = -896896.2586 BOND = 9837.7706 ANGLE = 26301.3976 DIHED = 38085.8483 1-4 NB = 12573.6675 1-4 EEL = 163165.8194 VDWAALS = 87328.6137 EELEC = -1234189.3758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 829000 TIME(PS) = 16129.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703171.4969 EKtot = 193390.9887 EPtot = -896562.4855 BOND = 9958.0588 ANGLE = 26270.2654 DIHED = 38059.1101 1-4 NB = 12670.8622 1-4 EEL = 163336.8402 VDWAALS = 87796.5952 EELEC = -1234654.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 830000 TIME(PS) = 16130.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703173.7747 EKtot = 193468.4048 EPtot = -896642.1795 BOND = 9868.0168 ANGLE = 26298.8113 DIHED = 37970.3481 1-4 NB = 12660.7017 1-4 EEL = 163266.2078 VDWAALS = 87767.5507 EELEC = -1234473.8159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 831000 TIME(PS) = 16131.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703173.8113 EKtot = 193645.0992 EPtot = -896818.9105 BOND = 9850.0479 ANGLE = 26143.8929 DIHED = 37964.3713 1-4 NB = 12737.0542 1-4 EEL = 163375.3270 VDWAALS = 88223.3854 EELEC = -1235112.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8182E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 832000 TIME(PS) = 16132.000 TEMP(K) = 303.68 PRESS = 0.0 Etot = -703170.2220 EKtot = 194069.5352 EPtot = -897239.7572 BOND = 9970.7372 ANGLE = 26333.6849 DIHED = 37961.0276 1-4 NB = 12652.5330 1-4 EEL = 163272.9144 VDWAALS = 88413.6734 EELEC = -1235844.3277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 833000 TIME(PS) = 16133.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703172.7837 EKtot = 193578.2437 EPtot = -896751.0273 BOND = 10014.6935 ANGLE = 26250.9520 DIHED = 38155.1441 1-4 NB = 12698.8846 1-4 EEL = 163205.6801 VDWAALS = 89033.5814 EELEC = -1236109.9631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 834000 TIME(PS) = 16134.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703176.6527 EKtot = 193637.0705 EPtot = -896813.7232 BOND = 9893.5497 ANGLE = 26219.8874 DIHED = 37985.2529 1-4 NB = 12610.7267 1-4 EEL = 163289.2950 VDWAALS = 88000.1341 EELEC = -1234812.5690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 835000 TIME(PS) = 16135.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703176.6056 EKtot = 193808.4854 EPtot = -896985.0910 BOND = 9913.2301 ANGLE = 26160.5260 DIHED = 37958.6445 1-4 NB = 12658.5468 1-4 EEL = 163109.3201 VDWAALS = 87559.8616 EELEC = -1234345.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 836000 TIME(PS) = 16136.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703176.7649 EKtot = 193573.5684 EPtot = -896750.3334 BOND = 9993.6340 ANGLE = 26136.5456 DIHED = 37977.4380 1-4 NB = 12643.0756 1-4 EEL = 163244.3514 VDWAALS = 87944.9353 EELEC = -1234690.3132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 837000 TIME(PS) = 16137.000 TEMP(K) = 302.74 PRESS = 0.0 Etot = -703177.6349 EKtot = 193470.5637 EPtot = -896648.1987 BOND = 9980.5128 ANGLE = 26135.3155 DIHED = 37930.1873 1-4 NB = 12637.5829 1-4 EEL = 163354.0149 VDWAALS = 88011.8434 EELEC = -1234697.6553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 838000 TIME(PS) = 16138.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703174.8820 EKtot = 193698.4328 EPtot = -896873.3148 BOND = 9915.7309 ANGLE = 26352.3132 DIHED = 37948.6038 1-4 NB = 12616.8976 1-4 EEL = 162986.8596 VDWAALS = 87635.0435 EELEC = -1234328.7633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 839000 TIME(PS) = 16139.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703176.4886 EKtot = 193831.7070 EPtot = -897008.1956 BOND = 9963.7084 ANGLE = 26244.8304 DIHED = 38011.9689 1-4 NB = 12634.8424 1-4 EEL = 163258.6402 VDWAALS = 88614.2554 EELEC = -1235736.4412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 840000 TIME(PS) = 16140.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703176.0162 EKtot = 193823.5914 EPtot = -896999.6076 BOND = 9750.4598 ANGLE = 26315.7724 DIHED = 37954.4284 1-4 NB = 12737.8062 1-4 EEL = 163258.4540 VDWAALS = 88395.7676 EELEC = -1235412.2960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 841000 TIME(PS) = 16141.000 TEMP(K) = 302.43 PRESS = 0.0 Etot = -703175.8944 EKtot = 193274.3301 EPtot = -896450.2245 BOND = 9970.5840 ANGLE = 26138.0223 DIHED = 38096.0040 1-4 NB = 12626.3497 1-4 EEL = 163244.5091 VDWAALS = 88206.3755 EELEC = -1234732.0693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 842000 TIME(PS) = 16142.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703173.8642 EKtot = 193619.3181 EPtot = -896793.1823 BOND = 9886.5221 ANGLE = 26240.9263 DIHED = 37993.2455 1-4 NB = 12736.3531 1-4 EEL = 163370.7916 VDWAALS = 87994.6403 EELEC = -1235015.6613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8278E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 843000 TIME(PS) = 16143.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703169.2817 EKtot = 193331.9460 EPtot = -896501.2277 BOND = 9877.4187 ANGLE = 26171.8598 DIHED = 38031.0719 1-4 NB = 12634.3863 1-4 EEL = 163277.8323 VDWAALS = 87913.6175 EELEC = -1234407.4142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 844000 TIME(PS) = 16144.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703171.9313 EKtot = 193580.7496 EPtot = -896752.6809 BOND = 10009.3808 ANGLE = 26250.2332 DIHED = 37986.9117 1-4 NB = 12583.1575 1-4 EEL = 163099.6576 VDWAALS = 88288.2914 EELEC = -1234970.3131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 845000 TIME(PS) = 16145.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703171.1886 EKtot = 193497.1165 EPtot = -896668.3051 BOND = 9913.8487 ANGLE = 26212.3468 DIHED = 38093.4221 1-4 NB = 12571.5566 1-4 EEL = 163331.7675 VDWAALS = 88033.4311 EELEC = -1234824.6780 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 846000 TIME(PS) = 16146.000 TEMP(K) = 303.91 PRESS = 0.0 Etot = -703175.0080 EKtot = 194219.7347 EPtot = -897394.7427 BOND = 9836.9696 ANGLE = 26173.7425 DIHED = 38011.1897 1-4 NB = 12630.1303 1-4 EEL = 163306.6052 VDWAALS = 88214.4542 EELEC = -1235567.8342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 847000 TIME(PS) = 16147.000 TEMP(K) = 302.39 PRESS = 0.0 Etot = -703176.6026 EKtot = 193248.6271 EPtot = -896425.2297 BOND = 9835.0234 ANGLE = 26212.4470 DIHED = 37988.0078 1-4 NB = 12625.9575 1-4 EEL = 163119.5736 VDWAALS = 88219.2665 EELEC = -1234425.5055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8519E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 848000 TIME(PS) = 16148.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703179.6684 EKtot = 193719.5926 EPtot = -896899.2610 BOND = 9938.6819 ANGLE = 25959.5933 DIHED = 38032.0479 1-4 NB = 12622.5834 1-4 EEL = 163205.8404 VDWAALS = 88107.8530 EELEC = -1234765.8609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 849000 TIME(PS) = 16149.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703176.0619 EKtot = 193531.8055 EPtot = -896707.8675 BOND = 9798.7370 ANGLE = 26235.1915 DIHED = 38001.2641 1-4 NB = 12635.1049 1-4 EEL = 163051.6488 VDWAALS = 88327.6648 EELEC = -1234757.4787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 850000 TIME(PS) = 16150.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703177.8662 EKtot = 194038.7893 EPtot = -897216.6556 BOND = 9763.0107 ANGLE = 26143.8554 DIHED = 37936.8160 1-4 NB = 12640.8602 1-4 EEL = 163133.0143 VDWAALS = 87085.5362 EELEC = -1233919.7484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 851000 TIME(PS) = 16151.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -703167.6246 EKtot = 193291.3225 EPtot = -896458.9472 BOND = 9942.3635 ANGLE = 26162.7106 DIHED = 38094.1250 1-4 NB = 12575.9961 1-4 EEL = 163289.7678 VDWAALS = 87560.8477 EELEC = -1234084.7579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 852000 TIME(PS) = 16152.000 TEMP(K) = 302.20 PRESS = 0.0 Etot = -703172.8410 EKtot = 193123.3283 EPtot = -896296.1694 BOND = 9968.6480 ANGLE = 26150.9184 DIHED = 37958.8072 1-4 NB = 12634.1441 1-4 EEL = 163116.5507 VDWAALS = 87898.8496 EELEC = -1234024.0874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 853000 TIME(PS) = 16153.000 TEMP(K) = 302.52 PRESS = 0.0 Etot = -703171.4718 EKtot = 193330.7945 EPtot = -896502.2662 BOND = 9946.4397 ANGLE = 26323.2237 DIHED = 37915.5865 1-4 NB = 12590.4895 1-4 EEL = 163258.1100 VDWAALS = 88767.3272 EELEC = -1235303.4428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8083E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 854000 TIME(PS) = 16154.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703175.9215 EKtot = 193584.0402 EPtot = -896759.9617 BOND = 9820.9639 ANGLE = 26163.1864 DIHED = 37952.3674 1-4 NB = 12606.7691 1-4 EEL = 163382.0146 VDWAALS = 88129.7511 EELEC = -1234815.0143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 855000 TIME(PS) = 16155.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703175.4885 EKtot = 193277.6867 EPtot = -896453.1751 BOND = 9904.9525 ANGLE = 26261.3837 DIHED = 37962.8762 1-4 NB = 12698.4429 1-4 EEL = 163295.3287 VDWAALS = 87773.2936 EELEC = -1234349.4528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 856000 TIME(PS) = 16156.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703177.6174 EKtot = 193790.8851 EPtot = -896968.5025 BOND = 9859.2537 ANGLE = 26329.3652 DIHED = 37803.2502 1-4 NB = 12670.5712 1-4 EEL = 163307.8379 VDWAALS = 88477.5312 EELEC = -1235416.3119 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 857000 TIME(PS) = 16157.000 TEMP(K) = 302.87 PRESS = 0.0 Etot = -703176.0802 EKtot = 193552.2610 EPtot = -896728.3412 BOND = 10088.6572 ANGLE = 26264.2458 DIHED = 37974.3654 1-4 NB = 12638.4828 1-4 EEL = 163048.0656 VDWAALS = 87846.1462 EELEC = -1234588.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8500E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 858000 TIME(PS) = 16158.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703177.5005 EKtot = 193758.9520 EPtot = -896936.4525 BOND = 9986.4756 ANGLE = 26134.3229 DIHED = 37989.2653 1-4 NB = 12690.1592 1-4 EEL = 163147.9460 VDWAALS = 87879.8027 EELEC = -1234764.4242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 859000 TIME(PS) = 16159.000 TEMP(K) = 303.63 PRESS = 0.0 Etot = -703177.9800 EKtot = 194037.6569 EPtot = -897215.6369 BOND = 9955.6360 ANGLE = 26283.9575 DIHED = 37988.8052 1-4 NB = 12591.2514 1-4 EEL = 163118.6302 VDWAALS = 88362.2881 EELEC = -1235516.2052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 860000 TIME(PS) = 16160.000 TEMP(K) = 301.98 PRESS = 0.0 Etot = -703169.8626 EKtot = 192981.5546 EPtot = -896151.4172 BOND = 9813.4559 ANGLE = 26589.6888 DIHED = 37856.2906 1-4 NB = 12717.5310 1-4 EEL = 163411.8900 VDWAALS = 87880.1291 EELEC = -1234420.4026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 861000 TIME(PS) = 16161.000 TEMP(K) = 303.10 PRESS = 0.0 Etot = -703178.5414 EKtot = 193696.9314 EPtot = -896875.4728 BOND = 9977.6062 ANGLE = 26330.8704 DIHED = 38049.2271 1-4 NB = 12651.7191 1-4 EEL = 163132.5243 VDWAALS = 88472.1873 EELEC = -1235489.6073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8152E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 862000 TIME(PS) = 16162.000 TEMP(K) = 303.51 PRESS = 0.0 Etot = -703182.2272 EKtot = 193960.3633 EPtot = -897142.5905 BOND = 9897.6107 ANGLE = 26321.6952 DIHED = 38000.7311 1-4 NB = 12727.7828 1-4 EEL = 163325.2443 VDWAALS = 88401.4859 EELEC = -1235817.1405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 863000 TIME(PS) = 16163.000 TEMP(K) = 303.53 PRESS = 0.0 Etot = -703179.2189 EKtot = 193973.5552 EPtot = -897152.7741 BOND = 10003.8562 ANGLE = 26306.0206 DIHED = 37863.8012 1-4 NB = 12667.5078 1-4 EEL = 163468.9550 VDWAALS = 88305.7801 EELEC = -1235768.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8325E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 864000 TIME(PS) = 16164.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703177.9292 EKtot = 193734.5424 EPtot = -896912.4716 BOND = 9854.6175 ANGLE = 26410.1524 DIHED = 38110.1531 1-4 NB = 12658.4373 1-4 EEL = 163286.7097 VDWAALS = 88482.9818 EELEC = -1235715.5235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9051E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 865000 TIME(PS) = 16165.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703173.7603 EKtot = 193575.2476 EPtot = -896749.0079 BOND = 9957.4412 ANGLE = 26526.8859 DIHED = 37959.7151 1-4 NB = 12641.4788 1-4 EEL = 163022.9178 VDWAALS = 88195.9896 EELEC = -1235053.4363 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 866000 TIME(PS) = 16166.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -703181.7915 EKtot = 194081.9790 EPtot = -897263.7706 BOND = 9859.1791 ANGLE = 26256.3544 DIHED = 38032.4381 1-4 NB = 12746.5917 1-4 EEL = 163423.5340 VDWAALS = 88409.8030 EELEC = -1235991.6709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 867000 TIME(PS) = 16167.000 TEMP(K) = 303.72 PRESS = 0.0 Etot = -703178.1133 EKtot = 194097.1355 EPtot = -897275.2488 BOND = 9948.6396 ANGLE = 26216.7994 DIHED = 38041.1869 1-4 NB = 12623.5466 1-4 EEL = 163290.5730 VDWAALS = 88935.8785 EELEC = -1236331.8728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8334E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 868000 TIME(PS) = 16168.000 TEMP(K) = 302.99 PRESS = 0.0 Etot = -703171.0188 EKtot = 193629.6864 EPtot = -896800.7052 BOND = 9908.1907 ANGLE = 26438.3648 DIHED = 38019.9658 1-4 NB = 12645.3304 1-4 EEL = 163215.4749 VDWAALS = 88667.3640 EELEC = -1235695.3959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 869000 TIME(PS) = 16169.000 TEMP(K) = 303.16 PRESS = 0.0 Etot = -703175.4276 EKtot = 193738.4098 EPtot = -896913.8374 BOND = 9877.8105 ANGLE = 26542.5494 DIHED = 37949.4453 1-4 NB = 12713.1536 1-4 EEL = 163313.2147 VDWAALS = 87895.9547 EELEC = -1235205.9656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 870000 TIME(PS) = 16170.000 TEMP(K) = 303.55 PRESS = 0.0 Etot = -703178.4561 EKtot = 193984.3062 EPtot = -897162.7623 BOND = 9990.4038 ANGLE = 26222.4868 DIHED = 37960.5035 1-4 NB = 12710.1633 1-4 EEL = 163257.0679 VDWAALS = 88544.2315 EELEC = -1235847.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 871000 TIME(PS) = 16171.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703178.2985 EKtot = 193591.8989 EPtot = -896770.1974 BOND = 9926.5697 ANGLE = 26360.1291 DIHED = 38044.9662 1-4 NB = 12565.3552 1-4 EEL = 163141.0469 VDWAALS = 88337.1115 EELEC = -1235145.3760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 872000 TIME(PS) = 16172.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703176.9876 EKtot = 193461.1299 EPtot = -896638.1175 BOND = 9877.7200 ANGLE = 26186.6778 DIHED = 37984.9129 1-4 NB = 12729.3666 1-4 EEL = 163360.9119 VDWAALS = 88355.2834 EELEC = -1235132.9902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 873000 TIME(PS) = 16173.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703172.7487 EKtot = 193432.2346 EPtot = -896604.9833 BOND = 9909.1173 ANGLE = 26147.1090 DIHED = 37933.1260 1-4 NB = 12720.7147 1-4 EEL = 163480.5952 VDWAALS = 88223.7593 EELEC = -1235019.4049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 874000 TIME(PS) = 16174.000 TEMP(K) = 302.85 PRESS = 0.0 Etot = -703170.9001 EKtot = 193542.5098 EPtot = -896713.4099 BOND = 10069.6149 ANGLE = 26444.4756 DIHED = 37897.0393 1-4 NB = 12644.2399 1-4 EEL = 163135.3996 VDWAALS = 88549.2035 EELEC = -1235453.3826 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 875000 TIME(PS) = 16175.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703177.0382 EKtot = 193587.3326 EPtot = -896764.3708 BOND = 9866.6255 ANGLE = 26452.6242 DIHED = 38038.7548 1-4 NB = 12697.7587 1-4 EEL = 163092.8397 VDWAALS = 87074.3242 EELEC = -1233987.2979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 876000 TIME(PS) = 16176.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703176.2569 EKtot = 193786.4152 EPtot = -896962.6721 BOND = 9937.0766 ANGLE = 26197.9435 DIHED = 37972.8325 1-4 NB = 12691.4156 1-4 EEL = 163191.8504 VDWAALS = 87676.9170 EELEC = -1234630.7076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8291E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 877000 TIME(PS) = 16177.000 TEMP(K) = 302.95 PRESS = 0.0 Etot = -703175.7041 EKtot = 193604.5443 EPtot = -896780.2484 BOND = 9860.8680 ANGLE = 26165.6381 DIHED = 37973.6026 1-4 NB = 12621.2899 1-4 EEL = 163411.3322 VDWAALS = 88325.7068 EELEC = -1235138.6860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8195E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 878000 TIME(PS) = 16178.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703176.0368 EKtot = 193574.2931 EPtot = -896750.3300 BOND = 9893.1432 ANGLE = 26230.8347 DIHED = 38117.4835 1-4 NB = 12601.2265 1-4 EEL = 163102.2056 VDWAALS = 87625.2477 EELEC = -1234320.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 879000 TIME(PS) = 16179.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703178.1924 EKtot = 193596.1198 EPtot = -896774.3122 BOND = 9863.5039 ANGLE = 26002.5684 DIHED = 38018.2277 1-4 NB = 12663.1991 1-4 EEL = 163353.9012 VDWAALS = 87985.5432 EELEC = -1234661.2556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 880000 TIME(PS) = 16180.000 TEMP(K) = 303.15 PRESS = 0.0 Etot = -703176.2210 EKtot = 193732.7045 EPtot = -896908.9255 BOND = 9956.7192 ANGLE = 26142.1467 DIHED = 37906.2783 1-4 NB = 12683.0367 1-4 EEL = 163249.0012 VDWAALS = 88309.3669 EELEC = -1235155.4746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 881000 TIME(PS) = 16181.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703175.1503 EKtot = 193530.7422 EPtot = -896705.8925 BOND = 9812.5609 ANGLE = 26148.1065 DIHED = 38008.3332 1-4 NB = 12632.5084 1-4 EEL = 163337.1622 VDWAALS = 87557.4373 EELEC = -1234202.0010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 882000 TIME(PS) = 16182.000 TEMP(K) = 302.34 PRESS = 0.0 Etot = -703173.0401 EKtot = 193211.0610 EPtot = -896384.1011 BOND = 10136.6773 ANGLE = 26199.6848 DIHED = 38072.2825 1-4 NB = 12562.3976 1-4 EEL = 163035.1026 VDWAALS = 87437.0187 EELEC = -1233827.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8315E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 883000 TIME(PS) = 16183.000 TEMP(K) = 303.66 PRESS = 0.0 Etot = -703174.3406 EKtot = 194059.8653 EPtot = -897234.2060 BOND = 9993.2154 ANGLE = 26286.3902 DIHED = 37944.8885 1-4 NB = 12641.2856 1-4 EEL = 163366.8292 VDWAALS = 88630.2191 EELEC = -1236097.0340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 884000 TIME(PS) = 16184.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703175.0243 EKtot = 193758.4654 EPtot = -896933.4897 BOND = 9865.8336 ANGLE = 26457.4969 DIHED = 38082.9469 1-4 NB = 12651.3720 1-4 EEL = 163237.0246 VDWAALS = 87905.0231 EELEC = -1235133.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 885000 TIME(PS) = 16185.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703173.7032 EKtot = 193857.0728 EPtot = -897030.7760 BOND = 9873.5020 ANGLE = 26441.7432 DIHED = 38176.9274 1-4 NB = 12662.7691 1-4 EEL = 162951.8377 VDWAALS = 87939.9233 EELEC = -1235077.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 886000 TIME(PS) = 16186.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703176.2069 EKtot = 193750.7424 EPtot = -896926.9492 BOND = 9984.4089 ANGLE = 26271.0481 DIHED = 38074.3648 1-4 NB = 12637.8854 1-4 EEL = 163055.9503 VDWAALS = 88121.4556 EELEC = -1235072.0623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 887000 TIME(PS) = 16187.000 TEMP(K) = 303.12 PRESS = 0.0 Etot = -703176.0274 EKtot = 193710.6382 EPtot = -896886.6657 BOND = 9956.0232 ANGLE = 26459.6762 DIHED = 37959.7366 1-4 NB = 12608.4513 1-4 EEL = 163195.5113 VDWAALS = 88897.7056 EELEC = -1235963.7699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 888000 TIME(PS) = 16188.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703174.7366 EKtot = 193584.4795 EPtot = -896759.2161 BOND = 9776.9917 ANGLE = 26409.9186 DIHED = 38044.1835 1-4 NB = 12699.4481 1-4 EEL = 163301.8109 VDWAALS = 87841.2104 EELEC = -1234832.7792 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 889000 TIME(PS) = 16189.000 TEMP(K) = 303.46 PRESS = 0.0 Etot = -703179.6885 EKtot = 193931.9521 EPtot = -897111.6406 BOND = 9860.2941 ANGLE = 26006.3386 DIHED = 38026.1684 1-4 NB = 12655.2234 1-4 EEL = 163382.8311 VDWAALS = 87910.3458 EELEC = -1234952.8419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 890000 TIME(PS) = 16190.000 TEMP(K) = 303.06 PRESS = 0.0 Etot = -703178.1171 EKtot = 193674.3530 EPtot = -896852.4700 BOND = 9792.5645 ANGLE = 26127.2713 DIHED = 38063.7673 1-4 NB = 12639.3878 1-4 EEL = 163257.8679 VDWAALS = 87966.5816 EELEC = -1234699.9104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 891000 TIME(PS) = 16191.000 TEMP(K) = 303.61 PRESS = 0.0 Etot = -703173.7289 EKtot = 194025.3263 EPtot = -897199.0552 BOND = 9889.5646 ANGLE = 26520.7274 DIHED = 38018.9264 1-4 NB = 12595.8343 1-4 EEL = 163094.7998 VDWAALS = 87839.4619 EELEC = -1235158.3696 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 892000 TIME(PS) = 16192.000 TEMP(K) = 302.62 PRESS = 0.0 Etot = -703172.1601 EKtot = 193395.3435 EPtot = -896567.5036 BOND = 9878.8057 ANGLE = 26288.1090 DIHED = 37969.4715 1-4 NB = 12673.5141 1-4 EEL = 163249.6450 VDWAALS = 88224.3568 EELEC = -1234851.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7537E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 893000 TIME(PS) = 16193.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -703170.6270 EKtot = 193223.9324 EPtot = -896394.5594 BOND = 9884.6348 ANGLE = 26624.2135 DIHED = 37872.0110 1-4 NB = 12564.1585 1-4 EEL = 163005.1022 VDWAALS = 88023.9466 EELEC = -1234368.6259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 894000 TIME(PS) = 16194.000 TEMP(K) = 302.29 PRESS = 0.0 Etot = -703172.6796 EKtot = 193180.7317 EPtot = -896353.4113 BOND = 9924.6643 ANGLE = 26271.5703 DIHED = 37871.1049 1-4 NB = 12654.9950 1-4 EEL = 163159.6281 VDWAALS = 87504.0291 EELEC = -1233739.4031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 895000 TIME(PS) = 16195.000 TEMP(K) = 303.48 PRESS = 0.0 Etot = -703174.2409 EKtot = 193945.0305 EPtot = -897119.2714 BOND = 9883.1179 ANGLE = 26183.6504 DIHED = 38025.7675 1-4 NB = 12640.0104 1-4 EEL = 163250.5217 VDWAALS = 88444.1498 EELEC = -1235546.4892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 896000 TIME(PS) = 16196.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703169.1388 EKtot = 193499.1921 EPtot = -896668.3309 BOND = 9937.7761 ANGLE = 26381.2768 DIHED = 38065.2594 1-4 NB = 12615.1494 1-4 EEL = 163066.8847 VDWAALS = 88400.8101 EELEC = -1235135.4874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 897000 TIME(PS) = 16197.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703167.9019 EKtot = 193374.8445 EPtot = -896542.7464 BOND = 9850.6594 ANGLE = 26143.2681 DIHED = 38011.0549 1-4 NB = 12712.3801 1-4 EEL = 163327.7470 VDWAALS = 87941.5119 EELEC = -1234529.3678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 898000 TIME(PS) = 16198.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703172.8952 EKtot = 193513.0062 EPtot = -896685.9015 BOND = 9792.6862 ANGLE = 26083.3184 DIHED = 37940.9046 1-4 NB = 12711.2014 1-4 EEL = 163214.0065 VDWAALS = 87451.3107 EELEC = -1233879.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 899000 TIME(PS) = 16199.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703170.6188 EKtot = 193493.3909 EPtot = -896664.0097 BOND = 9824.5621 ANGLE = 26237.8586 DIHED = 38006.4378 1-4 NB = 12714.3373 1-4 EEL = 163300.6054 VDWAALS = 88235.5354 EELEC = -1234983.3464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 900000 TIME(PS) = 16200.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -703173.0219 EKtot = 193900.9299 EPtot = -897073.9518 BOND = 10018.9597 ANGLE = 26212.2624 DIHED = 37958.2540 1-4 NB = 12551.5903 1-4 EEL = 163050.6586 VDWAALS = 88293.3369 EELEC = -1235159.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 901000 TIME(PS) = 16201.000 TEMP(K) = 302.30 PRESS = 0.0 Etot = -703168.7870 EKtot = 193186.6761 EPtot = -896355.4631 BOND = 10015.6988 ANGLE = 26141.4605 DIHED = 38097.0783 1-4 NB = 12616.8266 1-4 EEL = 163166.7898 VDWAALS = 88638.9253 EELEC = -1235032.2424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 902000 TIME(PS) = 16202.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703170.7081 EKtot = 193509.2555 EPtot = -896679.9636 BOND = 9891.9721 ANGLE = 26233.7399 DIHED = 38032.2797 1-4 NB = 12698.9057 1-4 EEL = 163337.0350 VDWAALS = 88305.4607 EELEC = -1235179.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8219E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 903000 TIME(PS) = 16203.000 TEMP(K) = 303.50 PRESS = 0.0 Etot = -703173.7813 EKtot = 193957.6822 EPtot = -897131.4635 BOND = 9825.3583 ANGLE = 26126.6849 DIHED = 37935.3603 1-4 NB = 12650.6272 1-4 EEL = 163149.5539 VDWAALS = 87319.5279 EELEC = -1234138.5759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 904000 TIME(PS) = 16204.000 TEMP(K) = 302.94 PRESS = 0.0 Etot = -703172.4374 EKtot = 193600.1210 EPtot = -896772.5585 BOND = 9879.7819 ANGLE = 26303.3503 DIHED = 38242.2288 1-4 NB = 12699.1620 1-4 EEL = 163358.8044 VDWAALS = 88659.8859 EELEC = -1235915.7718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 905000 TIME(PS) = 16205.000 TEMP(K) = 303.19 PRESS = 0.0 Etot = -703174.6982 EKtot = 193759.0357 EPtot = -896933.7339 BOND = 9962.3381 ANGLE = 26085.4035 DIHED = 38048.8682 1-4 NB = 12608.0479 1-4 EEL = 163113.4737 VDWAALS = 87945.5941 EELEC = -1234697.4593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 906000 TIME(PS) = 16206.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703179.4546 EKtot = 193834.2516 EPtot = -897013.7062 BOND = 9892.7676 ANGLE = 25988.2233 DIHED = 37950.9574 1-4 NB = 12661.3890 1-4 EEL = 163527.3269 VDWAALS = 87584.0466 EELEC = -1234618.4170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8286E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 907000 TIME(PS) = 16207.000 TEMP(K) = 303.11 PRESS = 0.0 Etot = -703176.9095 EKtot = 193706.5542 EPtot = -896883.4637 BOND = 9810.3797 ANGLE = 26232.6580 DIHED = 38028.3601 1-4 NB = 12674.8652 1-4 EEL = 163233.4593 VDWAALS = 87974.7729 EELEC = -1234837.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8980E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 908000 TIME(PS) = 16208.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703177.9952 EKtot = 193833.6858 EPtot = -897011.6810 BOND = 9792.8911 ANGLE = 26212.0363 DIHED = 37916.8104 1-4 NB = 12698.2536 1-4 EEL = 163089.0273 VDWAALS = 88235.0818 EELEC = -1234955.7815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8245E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 909000 TIME(PS) = 16209.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703175.4110 EKtot = 193486.9221 EPtot = -896662.3331 BOND = 9906.5753 ANGLE = 26183.9870 DIHED = 38026.9094 1-4 NB = 12609.9600 1-4 EEL = 163090.4253 VDWAALS = 88132.3012 EELEC = -1234612.4913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 910000 TIME(PS) = 16210.000 TEMP(K) = 303.32 PRESS = 0.0 Etot = -703173.2147 EKtot = 193839.4270 EPtot = -897012.6417 BOND = 9900.1204 ANGLE = 26191.6239 DIHED = 37925.3512 1-4 NB = 12693.0075 1-4 EEL = 163189.9573 VDWAALS = 87935.7623 EELEC = -1234848.4642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 911000 TIME(PS) = 16211.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703173.7267 EKtot = 193280.1243 EPtot = -896453.8510 BOND = 9915.7100 ANGLE = 26176.8532 DIHED = 37971.8166 1-4 NB = 12679.4770 1-4 EEL = 163290.3956 VDWAALS = 88045.9212 EELEC = -1234534.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 912000 TIME(PS) = 16212.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703176.6421 EKtot = 193494.8484 EPtot = -896671.4905 BOND = 9771.7760 ANGLE = 26323.6830 DIHED = 37926.6488 1-4 NB = 12557.1883 1-4 EEL = 163005.0851 VDWAALS = 87812.7472 EELEC = -1234068.6189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 913000 TIME(PS) = 16213.000 TEMP(K) = 302.03 PRESS = 0.0 Etot = -703174.1422 EKtot = 193017.5257 EPtot = -896191.6679 BOND = 9970.8180 ANGLE = 26186.0757 DIHED = 37967.7026 1-4 NB = 12666.0230 1-4 EEL = 163244.6366 VDWAALS = 88161.6885 EELEC = -1234388.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 914000 TIME(PS) = 16214.000 TEMP(K) = 302.66 PRESS = 0.0 Etot = -703177.3014 EKtot = 193420.8069 EPtot = -896598.1083 BOND = 9888.2793 ANGLE = 25978.5029 DIHED = 38076.6630 1-4 NB = 12616.6867 1-4 EEL = 163448.2952 VDWAALS = 88344.9924 EELEC = -1234951.5277 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8351E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 915000 TIME(PS) = 16215.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703174.7825 EKtot = 193724.6494 EPtot = -896899.4319 BOND = 9866.2418 ANGLE = 26188.1821 DIHED = 38066.9215 1-4 NB = 12561.7193 1-4 EEL = 163361.1071 VDWAALS = 87961.4330 EELEC = -1234905.0367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 916000 TIME(PS) = 16216.000 TEMP(K) = 303.17 PRESS = 0.0 Etot = -703175.7524 EKtot = 193745.8157 EPtot = -896921.5680 BOND = 9935.4127 ANGLE = 26230.4930 DIHED = 38018.4979 1-4 NB = 12629.9251 1-4 EEL = 163225.5204 VDWAALS = 87437.9446 EELEC = -1234399.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 917000 TIME(PS) = 16217.000 TEMP(K) = 302.67 PRESS = 0.0 Etot = -703173.2206 EKtot = 193423.1238 EPtot = -896596.3444 BOND = 9894.7882 ANGLE = 26098.8766 DIHED = 38056.7080 1-4 NB = 12618.8138 1-4 EEL = 163329.8366 VDWAALS = 87691.1899 EELEC = -1234286.5576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 918000 TIME(PS) = 16218.000 TEMP(K) = 302.68 PRESS = 0.0 Etot = -703172.1935 EKtot = 193432.6937 EPtot = -896604.8872 BOND = 9897.3651 ANGLE = 26199.4515 DIHED = 38007.5027 1-4 NB = 12704.5681 1-4 EEL = 163097.1560 VDWAALS = 87471.3495 EELEC = -1233982.2800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 919000 TIME(PS) = 16219.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703176.2840 EKtot = 193767.1194 EPtot = -896943.4033 BOND = 9767.1210 ANGLE = 25955.0084 DIHED = 38050.0744 1-4 NB = 12685.6237 1-4 EEL = 163336.3970 VDWAALS = 87193.2757 EELEC = -1233930.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 920000 TIME(PS) = 16220.000 TEMP(K) = 303.41 PRESS = 0.0 Etot = -703176.1202 EKtot = 193898.1924 EPtot = -897074.3125 BOND = 9983.0745 ANGLE = 26216.2676 DIHED = 37955.2649 1-4 NB = 12604.5331 1-4 EEL = 163287.9969 VDWAALS = 88058.1588 EELEC = -1235179.6085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 921000 TIME(PS) = 16221.000 TEMP(K) = 302.33 PRESS = 0.0 Etot = -703174.2449 EKtot = 193207.6098 EPtot = -896381.8546 BOND = 9877.8815 ANGLE = 26083.4243 DIHED = 38121.6715 1-4 NB = 12710.8980 1-4 EEL = 163503.8612 VDWAALS = 88494.7115 EELEC = -1235174.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 922000 TIME(PS) = 16222.000 TEMP(K) = 303.14 PRESS = 0.0 Etot = -703170.7004 EKtot = 193726.1280 EPtot = -896896.8284 BOND = 9868.0377 ANGLE = 26119.5156 DIHED = 38058.9409 1-4 NB = 12632.4685 1-4 EEL = 163299.1213 VDWAALS = 88780.4970 EELEC = -1235655.4095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 923000 TIME(PS) = 16223.000 TEMP(K) = 302.46 PRESS = 0.0 Etot = -703171.1608 EKtot = 193289.3222 EPtot = -896460.4831 BOND = 9968.8500 ANGLE = 26093.5997 DIHED = 38064.4804 1-4 NB = 12647.8019 1-4 EEL = 163083.2887 VDWAALS = 88408.4002 EELEC = -1234726.9040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8450E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 924000 TIME(PS) = 16224.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703175.2496 EKtot = 193383.5481 EPtot = -896558.7978 BOND = 9844.1412 ANGLE = 26155.2114 DIHED = 38057.7065 1-4 NB = 12682.6935 1-4 EEL = 163171.3765 VDWAALS = 87382.0182 EELEC = -1233851.9450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 925000 TIME(PS) = 16225.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703173.7451 EKtot = 193334.2793 EPtot = -896508.0244 BOND = 9983.8108 ANGLE = 26172.3066 DIHED = 37857.8982 1-4 NB = 12620.7656 1-4 EEL = 163303.2221 VDWAALS = 87871.6070 EELEC = -1234317.6346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 926000 TIME(PS) = 16226.000 TEMP(K) = 302.76 PRESS = 0.0 Etot = -703175.6982 EKtot = 193479.4210 EPtot = -896655.1192 BOND = 9979.3331 ANGLE = 26133.4231 DIHED = 37990.8148 1-4 NB = 12700.6433 1-4 EEL = 163303.7602 VDWAALS = 88097.3065 EELEC = -1234860.4001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8224E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 927000 TIME(PS) = 16227.000 TEMP(K) = 303.43 PRESS = 0.0 Etot = -703177.6771 EKtot = 193912.4871 EPtot = -897090.1642 BOND = 9876.8484 ANGLE = 26302.8295 DIHED = 37900.6700 1-4 NB = 12604.5460 1-4 EEL = 163350.8799 VDWAALS = 88201.2489 EELEC = -1235327.1869 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8345E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 928000 TIME(PS) = 16228.000 TEMP(K) = 303.28 PRESS = 0.0 Etot = -703180.4648 EKtot = 193811.9029 EPtot = -896992.3677 BOND = 9862.4162 ANGLE = 26267.4818 DIHED = 37928.3723 1-4 NB = 12680.3799 1-4 EEL = 163273.1959 VDWAALS = 88444.8493 EELEC = -1235449.0632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8289E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 929000 TIME(PS) = 16229.000 TEMP(K) = 303.29 PRESS = 0.0 Etot = -703176.4551 EKtot = 193822.6231 EPtot = -896999.0782 BOND = 9915.1679 ANGLE = 26390.2571 DIHED = 38064.8188 1-4 NB = 12682.2028 1-4 EEL = 163329.3984 VDWAALS = 87470.7924 EELEC = -1234851.7156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8435E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 930000 TIME(PS) = 16230.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703175.7831 EKtot = 193461.9379 EPtot = -896637.7211 BOND = 10061.4258 ANGLE = 26373.4096 DIHED = 37989.0436 1-4 NB = 12636.8097 1-4 EEL = 163117.4663 VDWAALS = 88003.3381 EELEC = -1234819.2142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 931000 TIME(PS) = 16231.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703180.1341 EKtot = 193788.1313 EPtot = -896968.2655 BOND = 9896.2607 ANGLE = 26271.1459 DIHED = 38108.4385 1-4 NB = 12647.5930 1-4 EEL = 163221.2047 VDWAALS = 87508.3302 EELEC = -1234621.2384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.9095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 932000 TIME(PS) = 16232.000 TEMP(K) = 302.78 PRESS = 0.0 Etot = -703178.2264 EKtot = 193492.6750 EPtot = -896670.9015 BOND = 10014.0503 ANGLE = 26446.7163 DIHED = 37992.1779 1-4 NB = 12648.4626 1-4 EEL = 163400.9958 VDWAALS = 88784.5478 EELEC = -1235957.8521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 933000 TIME(PS) = 16233.000 TEMP(K) = 302.93 PRESS = 0.0 Etot = -703174.7430 EKtot = 193587.9164 EPtot = -896762.6595 BOND = 10010.0994 ANGLE = 26504.7700 DIHED = 38017.6163 1-4 NB = 12733.3224 1-4 EEL = 163083.4575 VDWAALS = 87879.8085 EELEC = -1234991.7335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8296E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 934000 TIME(PS) = 16234.000 TEMP(K) = 302.36 PRESS = 0.0 Etot = -703174.1998 EKtot = 193228.7653 EPtot = -896402.9651 BOND = 10070.3205 ANGLE = 26214.8491 DIHED = 38029.7983 1-4 NB = 12628.9339 1-4 EEL = 163070.2795 VDWAALS = 87939.2785 EELEC = -1234356.4248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 935000 TIME(PS) = 16235.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703173.9612 EKtot = 193463.6648 EPtot = -896637.6261 BOND = 9937.2802 ANGLE = 26296.6350 DIHED = 38123.1162 1-4 NB = 12736.0165 1-4 EEL = 163397.2114 VDWAALS = 88291.1432 EELEC = -1235419.0285 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8464E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 936000 TIME(PS) = 16236.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703173.9737 EKtot = 193716.5108 EPtot = -896890.4845 BOND = 9944.8655 ANGLE = 26429.1167 DIHED = 37956.2604 1-4 NB = 12633.8109 1-4 EEL = 163246.8474 VDWAALS = 89092.4134 EELEC = -1236193.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 937000 TIME(PS) = 16237.000 TEMP(K) = 303.13 PRESS = 0.0 Etot = -703176.7151 EKtot = 193718.5845 EPtot = -896895.2995 BOND = 10029.0215 ANGLE = 26140.1217 DIHED = 38052.1909 1-4 NB = 12611.8928 1-4 EEL = 163341.3676 VDWAALS = 88873.7974 EELEC = -1235943.6915 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8404E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 938000 TIME(PS) = 16238.000 TEMP(K) = 303.54 PRESS = 0.0 Etot = -703175.1877 EKtot = 193981.5926 EPtot = -897156.7803 BOND = 9937.0294 ANGLE = 26205.0224 DIHED = 38097.5191 1-4 NB = 12632.0443 1-4 EEL = 163163.4806 VDWAALS = 88339.8649 EELEC = -1235531.7410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 939000 TIME(PS) = 16239.000 TEMP(K) = 303.71 PRESS = 0.0 Etot = -703177.1619 EKtot = 194087.9651 EPtot = -897265.1270 BOND = 10020.0999 ANGLE = 26091.1145 DIHED = 37901.1832 1-4 NB = 12615.3819 1-4 EEL = 163116.2538 VDWAALS = 87927.5272 EELEC = -1234936.6874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 940000 TIME(PS) = 16240.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703174.3959 EKtot = 193508.5008 EPtot = -896682.8967 BOND = 9931.0014 ANGLE = 26226.4666 DIHED = 38019.8782 1-4 NB = 12643.5282 1-4 EEL = 163224.0501 VDWAALS = 89276.1155 EELEC = -1236003.9367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 941000 TIME(PS) = 16241.000 TEMP(K) = 302.77 PRESS = 0.0 Etot = -703173.8184 EKtot = 193486.8261 EPtot = -896660.6445 BOND = 9867.7966 ANGLE = 26308.9238 DIHED = 38091.9165 1-4 NB = 12574.2559 1-4 EEL = 163142.4404 VDWAALS = 88331.7672 EELEC = -1234977.7449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 942000 TIME(PS) = 16242.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703174.7954 EKtot = 193477.9683 EPtot = -896652.7637 BOND = 9951.6500 ANGLE = 26102.2227 DIHED = 37973.6887 1-4 NB = 12706.9418 1-4 EEL = 163417.1118 VDWAALS = 86954.8423 EELEC = -1233759.2209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 943000 TIME(PS) = 16243.000 TEMP(K) = 303.34 PRESS = 0.0 Etot = -703175.4608 EKtot = 193852.8454 EPtot = -897028.3063 BOND = 9842.8683 ANGLE = 26189.8536 DIHED = 37967.3482 1-4 NB = 12647.6065 1-4 EEL = 163364.7228 VDWAALS = 87917.9399 EELEC = -1234958.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8221E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 944000 TIME(PS) = 16244.000 TEMP(K) = 303.87 PRESS = 0.0 Etot = -703173.9279 EKtot = 194192.0010 EPtot = -897365.9289 BOND = 9918.4151 ANGLE = 26010.4342 DIHED = 37974.2232 1-4 NB = 12584.7116 1-4 EEL = 163166.8443 VDWAALS = 88109.6291 EELEC = -1235130.1864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 945000 TIME(PS) = 16245.000 TEMP(K) = 303.18 PRESS = 0.0 Etot = -703172.6863 EKtot = 193751.0060 EPtot = -896923.6923 BOND = 9960.4832 ANGLE = 26117.8679 DIHED = 38038.0652 1-4 NB = 12663.4393 1-4 EEL = 163332.1609 VDWAALS = 88402.1618 EELEC = -1235437.8705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8274E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 946000 TIME(PS) = 16246.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703173.8333 EKtot = 193617.2300 EPtot = -896791.0633 BOND = 9927.0277 ANGLE = 26355.3333 DIHED = 37866.7695 1-4 NB = 12568.8646 1-4 EEL = 163333.8555 VDWAALS = 87980.4637 EELEC = -1234823.3777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8240E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 947000 TIME(PS) = 16247.000 TEMP(K) = 303.21 PRESS = 0.0 Etot = -703169.9196 EKtot = 193770.1631 EPtot = -896940.0827 BOND = 9955.9398 ANGLE = 26209.8051 DIHED = 38023.6578 1-4 NB = 12651.8405 1-4 EEL = 163258.9627 VDWAALS = 87916.5280 EELEC = -1234956.8165 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8244E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 948000 TIME(PS) = 16248.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703173.8028 EKtot = 193861.4548 EPtot = -897035.2576 BOND = 9710.8049 ANGLE = 26220.4953 DIHED = 37967.0179 1-4 NB = 12753.0474 1-4 EEL = 163345.8303 VDWAALS = 88294.8491 EELEC = -1235327.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 949000 TIME(PS) = 16249.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703175.1733 EKtot = 193786.7342 EPtot = -896961.9075 BOND = 9760.9317 ANGLE = 26402.9349 DIHED = 37960.7461 1-4 NB = 12628.9777 1-4 EEL = 163380.2796 VDWAALS = 88148.6068 EELEC = -1235244.3843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 950000 TIME(PS) = 16250.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703173.0290 EKtot = 193805.7933 EPtot = -896978.8223 BOND = 9936.6504 ANGLE = 26335.2622 DIHED = 38162.4725 1-4 NB = 12586.8765 1-4 EEL = 163239.9838 VDWAALS = 88082.8232 EELEC = -1235322.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 951000 TIME(PS) = 16251.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703175.1273 EKtot = 193570.5050 EPtot = -896745.6323 BOND = 9931.4111 ANGLE = 26143.6808 DIHED = 37957.9179 1-4 NB = 12628.4253 1-4 EEL = 163241.2605 VDWAALS = 87960.4050 EELEC = -1234608.7328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 952000 TIME(PS) = 16252.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703172.7649 EKtot = 193791.0778 EPtot = -896963.8427 BOND = 9824.2164 ANGLE = 26289.5622 DIHED = 37956.5627 1-4 NB = 12654.7277 1-4 EEL = 163205.1398 VDWAALS = 88986.1682 EELEC = -1235880.2197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 953000 TIME(PS) = 16253.000 TEMP(K) = 302.70 PRESS = 0.0 Etot = -703171.5669 EKtot = 193445.0337 EPtot = -896616.6006 BOND = 9868.9694 ANGLE = 26202.9965 DIHED = 38040.8070 1-4 NB = 12669.7311 1-4 EEL = 163088.0192 VDWAALS = 88217.1542 EELEC = -1234704.2781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8075E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 954000 TIME(PS) = 16254.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703173.0239 EKtot = 193635.9094 EPtot = -896808.9334 BOND = 9987.5483 ANGLE = 26137.5090 DIHED = 38007.1141 1-4 NB = 12671.6005 1-4 EEL = 163216.5130 VDWAALS = 88065.5309 EELEC = -1234894.7492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 955000 TIME(PS) = 16255.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703170.7943 EKtot = 193452.8856 EPtot = -896623.6799 BOND = 10128.8381 ANGLE = 25938.6001 DIHED = 38078.1274 1-4 NB = 12595.8707 1-4 EEL = 163394.6789 VDWAALS = 87972.1750 EELEC = -1234731.9702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 956000 TIME(PS) = 16256.000 TEMP(K) = 302.73 PRESS = 0.0 Etot = -703173.6179 EKtot = 193464.2986 EPtot = -896637.9165 BOND = 9879.7957 ANGLE = 26191.7763 DIHED = 38037.0066 1-4 NB = 12574.4786 1-4 EEL = 163233.7013 VDWAALS = 88356.1059 EELEC = -1234910.7809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8253E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 957000 TIME(PS) = 16257.000 TEMP(K) = 302.84 PRESS = 0.0 Etot = -703171.8275 EKtot = 193534.1082 EPtot = -896705.9357 BOND = 10063.0700 ANGLE = 26235.5455 DIHED = 37900.4942 1-4 NB = 12584.2772 1-4 EEL = 163124.7535 VDWAALS = 88867.9069 EELEC = -1235481.9830 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8294E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 958000 TIME(PS) = 16258.000 TEMP(K) = 303.56 PRESS = 0.0 Etot = -703176.2662 EKtot = 193996.5565 EPtot = -897172.8227 BOND = 9969.8856 ANGLE = 25939.6841 DIHED = 37902.5852 1-4 NB = 12676.4539 1-4 EEL = 163442.6505 VDWAALS = 88593.0800 EELEC = -1235697.1620 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8420E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 959000 TIME(PS) = 16259.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -703173.2633 EKtot = 194080.3990 EPtot = -897253.6624 BOND = 9867.8097 ANGLE = 26195.9779 DIHED = 37869.9797 1-4 NB = 12646.3635 1-4 EEL = 163133.0264 VDWAALS = 88183.3455 EELEC = -1235150.1651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 960000 TIME(PS) = 16260.000 TEMP(K) = 302.16 PRESS = 0.0 Etot = -703174.0107 EKtot = 193100.3851 EPtot = -896274.3958 BOND = 9875.1762 ANGLE = 26323.6192 DIHED = 38024.9270 1-4 NB = 12685.3170 1-4 EEL = 163208.3495 VDWAALS = 87104.4841 EELEC = -1233496.2688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 961000 TIME(PS) = 16261.000 TEMP(K) = 302.96 PRESS = 0.0 Etot = -703173.7162 EKtot = 193612.9116 EPtot = -896786.6278 BOND = 10003.3499 ANGLE = 26265.8570 DIHED = 38007.6644 1-4 NB = 12542.5492 1-4 EEL = 163227.9014 VDWAALS = 87936.7743 EELEC = -1234770.7241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 962000 TIME(PS) = 16262.000 TEMP(K) = 302.51 PRESS = 0.0 Etot = -703176.1613 EKtot = 193325.5811 EPtot = -896501.7423 BOND = 9938.2658 ANGLE = 26165.9465 DIHED = 37998.6744 1-4 NB = 12687.1320 1-4 EEL = 163346.5890 VDWAALS = 88670.1654 EELEC = -1235308.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 963000 TIME(PS) = 16263.000 TEMP(K) = 302.91 PRESS = 0.0 Etot = -703174.5078 EKtot = 193580.0425 EPtot = -896754.5502 BOND = 9981.0289 ANGLE = 26267.0651 DIHED = 38017.3826 1-4 NB = 12596.2690 1-4 EEL = 163195.6076 VDWAALS = 88032.2111 EELEC = -1234844.1146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 964000 TIME(PS) = 16264.000 TEMP(K) = 303.25 PRESS = 0.0 Etot = -703175.8059 EKtot = 193796.3127 EPtot = -896972.1186 BOND = 9994.4753 ANGLE = 26161.8036 DIHED = 38001.9169 1-4 NB = 12602.9988 1-4 EEL = 163234.2491 VDWAALS = 88621.4946 EELEC = -1235589.0568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8131E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 965000 TIME(PS) = 16265.000 TEMP(K) = 303.08 PRESS = 0.0 Etot = -703176.9665 EKtot = 193685.4233 EPtot = -896862.3898 BOND = 9931.4339 ANGLE = 26242.7273 DIHED = 38078.9325 1-4 NB = 12596.4561 1-4 EEL = 163310.9440 VDWAALS = 88020.6846 EELEC = -1235043.5682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 966000 TIME(PS) = 16266.000 TEMP(K) = 302.79 PRESS = 0.0 Etot = -703176.9875 EKtot = 193500.6765 EPtot = -896677.6640 BOND = 9918.4100 ANGLE = 26210.6508 DIHED = 38086.7834 1-4 NB = 12550.2436 1-4 EEL = 163150.5105 VDWAALS = 88241.5548 EELEC = -1234835.8172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 967000 TIME(PS) = 16267.000 TEMP(K) = 301.92 PRESS = 0.0 Etot = -703173.1745 EKtot = 192945.0951 EPtot = -896118.2696 BOND = 9981.6577 ANGLE = 26209.7183 DIHED = 38037.5435 1-4 NB = 12673.4815 1-4 EEL = 163356.4577 VDWAALS = 87590.2215 EELEC = -1233967.3499 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 968000 TIME(PS) = 16268.000 TEMP(K) = 302.80 PRESS = 0.0 Etot = -703173.3647 EKtot = 193505.1999 EPtot = -896678.5647 BOND = 9850.7602 ANGLE = 26292.7574 DIHED = 37996.7998 1-4 NB = 12703.4130 1-4 EEL = 163307.6581 VDWAALS = 88805.3105 EELEC = -1235635.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8391E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 969000 TIME(PS) = 16269.000 TEMP(K) = 302.71 PRESS = 0.0 Etot = -703171.7150 EKtot = 193450.8579 EPtot = -896622.5729 BOND = 9856.8696 ANGLE = 26515.2747 DIHED = 37987.6517 1-4 NB = 12700.9137 1-4 EEL = 163120.2846 VDWAALS = 88302.6018 EELEC = -1235106.1689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 970000 TIME(PS) = 16270.000 TEMP(K) = 303.75 PRESS = 0.0 Etot = -703178.4107 EKtot = 194115.8595 EPtot = -897294.2702 BOND = 9852.1380 ANGLE = 26075.8804 DIHED = 37957.0670 1-4 NB = 12579.5824 1-4 EEL = 163259.6809 VDWAALS = 88834.8996 EELEC = -1235853.5184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8256E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 971000 TIME(PS) = 16271.000 TEMP(K) = 303.70 PRESS = 0.0 Etot = -703174.6571 EKtot = 194082.0194 EPtot = -897256.6765 BOND = 9893.3294 ANGLE = 26001.6877 DIHED = 37899.5642 1-4 NB = 12637.9037 1-4 EEL = 163461.3239 VDWAALS = 87160.2101 EELEC = -1234310.6956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 972000 TIME(PS) = 16272.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703169.8327 EKtot = 193316.3921 EPtot = -896486.2248 BOND = 10078.4362 ANGLE = 26344.0505 DIHED = 38015.7873 1-4 NB = 12659.8400 1-4 EEL = 163156.0119 VDWAALS = 87911.1128 EELEC = -1234651.4634 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 973000 TIME(PS) = 16273.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -703175.6353 EKtot = 193002.0162 EPtot = -896177.6515 BOND = 9759.4490 ANGLE = 26206.6030 DIHED = 38073.8946 1-4 NB = 12626.1887 1-4 EEL = 163245.6771 VDWAALS = 87463.4188 EELEC = -1233552.8828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8206E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 974000 TIME(PS) = 16274.000 TEMP(K) = 303.20 PRESS = 0.0 Etot = -703174.3828 EKtot = 193762.9932 EPtot = -896937.3760 BOND = 9889.2696 ANGLE = 26301.4425 DIHED = 38078.8653 1-4 NB = 12664.9484 1-4 EEL = 163312.8345 VDWAALS = 88443.7977 EELEC = -1235628.5341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 975000 TIME(PS) = 16275.000 TEMP(K) = 302.26 PRESS = 0.0 Etot = -703169.1391 EKtot = 193160.9390 EPtot = -896330.0780 BOND = 10046.2659 ANGLE = 26225.0319 DIHED = 37955.5471 1-4 NB = 12595.7644 1-4 EEL = 163386.9191 VDWAALS = 88415.5675 EELEC = -1234955.1739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 976000 TIME(PS) = 16276.000 TEMP(K) = 302.82 PRESS = 0.0 Etot = -703170.5331 EKtot = 193523.0951 EPtot = -896693.6282 BOND = 10012.8282 ANGLE = 26241.6399 DIHED = 38080.9718 1-4 NB = 12611.8148 1-4 EEL = 163223.8111 VDWAALS = 88184.5112 EELEC = -1235049.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 977000 TIME(PS) = 16277.000 TEMP(K) = 302.81 PRESS = 0.0 Etot = -703172.6175 EKtot = 193517.3835 EPtot = -896690.0010 BOND = 9875.5182 ANGLE = 26025.4043 DIHED = 38040.9872 1-4 NB = 12618.6113 1-4 EEL = 163256.0524 VDWAALS = 87337.0711 EELEC = -1233843.6456 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 978000 TIME(PS) = 16278.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703175.6800 EKtot = 193636.9531 EPtot = -896812.6331 BOND = 9896.7925 ANGLE = 25965.6197 DIHED = 38088.5803 1-4 NB = 12629.6965 1-4 EEL = 163072.8336 VDWAALS = 88783.6432 EELEC = -1235249.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 979000 TIME(PS) = 16279.000 TEMP(K) = 302.92 PRESS = 0.0 Etot = -703172.8828 EKtot = 193586.9527 EPtot = -896759.8355 BOND = 9831.5793 ANGLE = 26064.4419 DIHED = 37958.2087 1-4 NB = 12658.3450 1-4 EEL = 163174.4758 VDWAALS = 88418.7386 EELEC = -1234865.6249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 980000 TIME(PS) = 16280.000 TEMP(K) = 302.44 PRESS = 0.0 Etot = -703167.8955 EKtot = 193278.9448 EPtot = -896446.8403 BOND = 9979.1900 ANGLE = 26191.0502 DIHED = 38090.4103 1-4 NB = 12585.2334 1-4 EEL = 162917.4407 VDWAALS = 88272.4357 EELEC = -1234482.6006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.7959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 981000 TIME(PS) = 16281.000 TEMP(K) = 302.75 PRESS = 0.0 Etot = -703172.1062 EKtot = 193478.5952 EPtot = -896650.7015 BOND = 9924.4926 ANGLE = 26226.6316 DIHED = 37953.9511 1-4 NB = 12688.1335 1-4 EEL = 163269.5870 VDWAALS = 88538.4829 EELEC = -1235251.9802 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 982000 TIME(PS) = 16282.000 TEMP(K) = 302.47 PRESS = 0.0 Etot = -703174.0672 EKtot = 193300.1392 EPtot = -896474.2064 BOND = 10041.4154 ANGLE = 26126.8375 DIHED = 38002.2338 1-4 NB = 12664.4152 1-4 EEL = 163342.7040 VDWAALS = 87930.5783 EELEC = -1234582.3905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 983000 TIME(PS) = 16283.000 TEMP(K) = 302.22 PRESS = 0.0 Etot = -703174.6178 EKtot = 193138.3649 EPtot = -896312.9827 BOND = 10084.5223 ANGLE = 26246.7965 DIHED = 37987.3969 1-4 NB = 12621.5242 1-4 EEL = 163325.3905 VDWAALS = 87384.4539 EELEC = -1233963.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 984000 TIME(PS) = 16284.000 TEMP(K) = 303.27 PRESS = 0.0 Etot = -703176.2382 EKtot = 193810.2735 EPtot = -896986.5117 BOND = 9907.7299 ANGLE = 26220.5545 DIHED = 37986.0805 1-4 NB = 12687.0070 1-4 EEL = 163567.4154 VDWAALS = 88280.0180 EELEC = -1235635.3170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 985000 TIME(PS) = 16285.000 TEMP(K) = 302.59 PRESS = 0.0 Etot = -703177.3138 EKtot = 193371.7650 EPtot = -896549.0788 BOND = 9900.0772 ANGLE = 26260.9119 DIHED = 37955.1860 1-4 NB = 12700.1939 1-4 EEL = 163448.4629 VDWAALS = 87620.8784 EELEC = -1234434.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8433E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 986000 TIME(PS) = 16286.000 TEMP(K) = 303.31 PRESS = 0.0 Etot = -703179.0590 EKtot = 193836.8849 EPtot = -897015.9440 BOND = 9953.5633 ANGLE = 26031.1077 DIHED = 37907.1544 1-4 NB = 12636.2317 1-4 EEL = 163553.1804 VDWAALS = 87957.4211 EELEC = -1235054.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8492E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 987000 TIME(PS) = 16287.000 TEMP(K) = 303.00 PRESS = 0.0 Etot = -703175.8311 EKtot = 193635.9858 EPtot = -896811.8169 BOND = 9925.1074 ANGLE = 26255.6349 DIHED = 37987.9566 1-4 NB = 12607.4126 1-4 EEL = 163318.2865 VDWAALS = 88087.5588 EELEC = -1234993.7739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 988000 TIME(PS) = 16288.000 TEMP(K) = 302.53 PRESS = 0.0 Etot = -703174.5618 EKtot = 193333.3621 EPtot = -896507.9239 BOND = 10024.9950 ANGLE = 26164.9065 DIHED = 37990.6760 1-4 NB = 12669.4446 1-4 EEL = 163416.5492 VDWAALS = 88247.0587 EELEC = -1235021.5539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 989000 TIME(PS) = 16289.000 TEMP(K) = 302.48 PRESS = 0.0 Etot = -703172.5369 EKtot = 193306.3332 EPtot = -896478.8701 BOND = 9937.3161 ANGLE = 26178.5379 DIHED = 37907.6431 1-4 NB = 12672.5698 1-4 EEL = 163349.9749 VDWAALS = 87807.4643 EELEC = -1234332.3763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 990000 TIME(PS) = 16290.000 TEMP(K) = 303.35 PRESS = 0.0 Etot = -703172.2559 EKtot = 193856.7510 EPtot = -897029.0069 BOND = 10140.8692 ANGLE = 26353.0867 DIHED = 38041.3718 1-4 NB = 12614.4398 1-4 EEL = 163354.3507 VDWAALS = 88128.5415 EELEC = -1235661.6666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8262E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 991000 TIME(PS) = 16291.000 TEMP(K) = 303.01 PRESS = 0.0 Etot = -703181.2770 EKtot = 193644.7612 EPtot = -896826.0382 BOND = 9831.9381 ANGLE = 26191.4408 DIHED = 37950.9566 1-4 NB = 12696.1747 1-4 EEL = 163356.9763 VDWAALS = 88028.6885 EELEC = -1234882.2131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8561E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 992000 TIME(PS) = 16292.000 TEMP(K) = 303.24 PRESS = 0.0 Etot = -703178.8342 EKtot = 193787.7073 EPtot = -896966.5415 BOND = 9976.6279 ANGLE = 26173.4308 DIHED = 38009.8050 1-4 NB = 12594.3969 1-4 EEL = 163334.9298 VDWAALS = 87406.9009 EELEC = -1234462.6327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 993000 TIME(PS) = 16293.000 TEMP(K) = 303.64 PRESS = 0.0 Etot = -703176.2940 EKtot = 194043.6563 EPtot = -897219.9504 BOND = 10066.1968 ANGLE = 26243.5708 DIHED = 38048.5226 1-4 NB = 12702.4982 1-4 EEL = 163249.4467 VDWAALS = 88577.0396 EELEC = -1236107.2250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 994000 TIME(PS) = 16294.000 TEMP(K) = 302.50 PRESS = 0.0 Etot = -703175.3026 EKtot = 193316.7824 EPtot = -896492.0850 BOND = 9982.6150 ANGLE = 26314.8073 DIHED = 37902.0588 1-4 NB = 12603.5922 1-4 EEL = 163284.8989 VDWAALS = 88526.3751 EELEC = -1235106.4323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8436E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 995000 TIME(PS) = 16295.000 TEMP(K) = 302.90 PRESS = 0.0 Etot = -703175.8777 EKtot = 193570.2377 EPtot = -896746.1154 BOND = 10027.1908 ANGLE = 26136.7044 DIHED = 37926.6402 1-4 NB = 12631.4665 1-4 EEL = 163282.3870 VDWAALS = 88037.6542 EELEC = -1234788.1584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8198E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 996000 TIME(PS) = 16296.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703174.6922 EKtot = 193619.5238 EPtot = -896794.2161 BOND = 9878.2559 ANGLE = 26226.9325 DIHED = 38041.6913 1-4 NB = 12682.1647 1-4 EEL = 163286.4057 VDWAALS = 87654.2895 EELEC = -1234563.9557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 997000 TIME(PS) = 16297.000 TEMP(K) = 303.59 PRESS = 0.0 Etot = -703175.2304 EKtot = 194010.5071 EPtot = -897185.7375 BOND = 9867.9071 ANGLE = 26248.8975 DIHED = 37988.3626 1-4 NB = 12646.6914 1-4 EEL = 163281.1012 VDWAALS = 88434.8223 EELEC = -1235653.5197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8479E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 998000 TIME(PS) = 16298.000 TEMP(K) = 302.55 PRESS = 0.0 Etot = -703176.4756 EKtot = 193350.8263 EPtot = -896527.3020 BOND = 9842.5648 ANGLE = 26266.7128 DIHED = 38100.2082 1-4 NB = 12695.8766 1-4 EEL = 163374.2771 VDWAALS = 87638.4932 EELEC = -1234445.4346 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 999000 TIME(PS) = 16299.000 TEMP(K) = 302.01 PRESS = 0.0 Etot = -703173.0037 EKtot = 193003.6391 EPtot = -896176.6429 BOND = 10018.8541 ANGLE = 26233.0321 DIHED = 38117.9577 1-4 NB = 12648.1409 1-4 EEL = 163404.9458 VDWAALS = 87915.9301 EELEC = -1234515.5035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000000 TIME(PS) = 16300.000 TEMP(K) = 302.61 PRESS = 0.0 Etot = -703179.1123 EKtot = 193386.3170 EPtot = -896565.4293 BOND = 9847.0603 ANGLE = 26239.1168 DIHED = 37952.9616 1-4 NB = 12666.4840 1-4 EEL = 163333.9993 VDWAALS = 88329.6967 EELEC = -1234934.7480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8434E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 1000 S T E P S NSTEP = 1000000 TIME(PS) = 16300.000 TEMP(K) = 302.97 PRESS = 0.0 Etot = -703177.6964 EKtot = 193617.8798 EPtot = -896795.5762 BOND = 9918.6025 ANGLE = 26214.5633 DIHED = 38010.6745 1-4 NB = 12647.7191 1-4 EEL = 163217.2324 VDWAALS = 88110.6088 EELEC = -1234914.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.8349E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 1000000 TIME(PS) = 16300.000 TEMP(K) = 0.42 PRESS = 0.0 Etot = 3.0608 EKtot = 266.0196 EPtot = 266.8819 BOND = 83.3090 ANGLE = 124.6739 DIHED = 68.0372 1-4 NB = 47.8177 1-4 EEL = 120.4451 VDWAALS = 454.0302 EELEC = 576.5256 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 3.2899 Ewald error estimate: 0.2716E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10305.98 22.50 | Nonbond 33553.57 73.26 | Bond 14.73 0.03 | Angle 126.34 0.28 | Dihedral 409.79 0.89 | Shake 716.29 1.56 | RunMD 673.97 1.47 | Other 1.09 0.00 | ------------------------------ | Total 45801.76 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 2814.12 6.14 | Build List 1518.40 3.32 | --------------------------------- | Total 4332.52 9.46 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 21746.27 47.48 | Exclude Masked 459.72 1.00 | Other 1730.84 3.78 | --------------------------------- | Total 23936.83 52.26 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 354.70 0.77 | Grid Charges 465.24 1.02 | Scalar Sum 1216.45 2.66 | Gradient Sum 711.94 1.55 | FFT 2358.16 5.15 | --------------------------------- | Total 5106.48 11.15 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 144.36 0.32 | Image Reassign 32.79 0.07 | FFT Reassign 0.15 0.00 | ------------------------------------ | Total 177.30 0.39 | Master Setup CPU time: 2.74 seconds | Master NonSetup CPU time: 47349.35 seconds | Master Total CPU time: 47352.10 seconds 13.15 hours | Master Setup wall time: 3 seconds | Master NonSetup wall time: 48302 seconds | Master Total wall time: 48305 seconds 13.42 hours