------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 12/24/2008 at 16:00:39 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod77.out | INPCRD: 116_1XCK_apo_temp320_prod76.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod77.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod77.mdcrd | MDINFO: mdinfo |LOGFILE: logfile Here is the input file: MD simulation NVE &cntrl imin= 0, irest= 1, ntx = 5, ntb = 1, cut = 10, ntc = 2, ntf = 2, tol = 0.000001, ntt = 0, nstlim = 500000, dt = 0.001, ntpr = 1000, ntwx = 10000, ntwr = 50000, ioutfm = 1, &ewald dsum_tol = 0.000001, / | Conditional Compilation Defines Used: | DIRFRC_COMTRANS | DIRFRC_EFS | MPI | PUBFFT | BINTRAJ | Largest sphere to fit in unit cell has radius = 86.961 | New format PARM file being parsed. | Version = 1.000 Date = 04/02/08 Time = 00:12:36 | Duplicated 0 dihedrals | Duplicated 0 dihedrals -------------------------------------------------------------------------------- 1. RESOURCE USE: -------------------------------------------------------------------------------- getting new box info from bottom of inpcrd NATOM = 742804 NTYPES = 16 NBONH = 688820 MBONA = 54376 NTHETH = 127246 MTHETA = 73430 NPHIH = 237510 MPHIA = 172886 NHPARM = 0 NPARM = 0 NNB = 1449036 NRES = 218374 NBONA = 54376 NTHETA = 73430 NPHIA = 172886 NUMBND = 37 NUMANG = 73 NPTRA = 43 NATYP = 28 NPHB = 1 IFBOX = 2 NMXRS = 24 IFCAP = 0 NEXTRA = 0 NCOPY = 0 | Coordinate Index Table dimensions: 31 31 31 | Direct force subcell size = 6.8713 6.8713 6.8713 BOX TYPE: TRUNCATED OCTAHEDRON -------------------------------------------------------------------------------- 2. CONTROL DATA FOR THE RUN -------------------------------------------------------------------------------- General flags: imin = 0, nmropt = 0 Nature and format of input: ntx = 5, irest = 1, ntrx = 1 Nature and format of output: ntxo = 1, ntpr = 1000, ntrx = 1, ntwr = 50000 iwrap = 0, ntwx = 10000, ntwv = 0, ntwe = 0 ioutfm = 1, ntwprt = 0, idecomp = 0, rbornstat= 0 Potential function: ntf = 2, ntb = 1, igb = 0, nsnb = 25 ipol = 0, gbsa = 0, iesp = 0 dielc = 1.00000, cut = 10.00000, intdiel = 1.00000 scnb = 2.00000, scee = 1.20000 Frozen or restrained atoms: ibelly = 0, ntr = 0 Molecular dynamics: nstlim = 500000, nscm = 1000, nrespa = 1 t = 0.00000, dt = 0.00100, vlimit = 20.00000 SHAKE: ntc = 2, jfastw = 0 tol = 0.00000 | Intermolecular bonds treatment: | no_intermolecular_bonds = 1 | Energy averages sample interval: | ene_avg_sampling = 1000 Ewald parameters: verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1 vdwmeth = 1, eedmeth = 1, netfrc = 1 Box X = 213.010 Box Y = 213.010 Box Z = 213.010 Alpha = 109.471 Beta = 109.471 Gamma = 109.471 NFFT1 = 216 NFFT2 = 216 NFFT3 = 216 Cutoff= 10.000 Tol =0.100E-05 Ewald Coefficient = 0.31234 Interpolation order = 4 | PMEMD ewald parallel performance parameters: | block_fft = 1 | fft_blk_y_divisor = 4 | excl_recip = 1 | excl_master = 1 | atm_redist_freq = 32 -------------------------------------------------------------------------------- 3. ATOMIC COORDINATES AND VELOCITIES -------------------------------------------------------------------------------- begin time read from input coords = 89400.000 ps Number of triangulated 3-point waters found: 211038 Sum of charges from parm topology file = ************ Assuming uniform neutralizing plasma | Dynamic Memory, Types Used: | Reals 23182840 | Integers 25908593 | Nonbonded Pairs Initial Allocation: 2273676 | Running AMBER/MPI version on 256 nodes -------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.8987E-11 at 2.875760 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.33 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.77 |--------------------------------------------------- check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 1000 TIME(PS) = 89401.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644275.2139 EKtot = 487863.7678 EPtot = -2132138.9817 BOND = 20533.4193 ANGLE = 54356.4832 DIHED = 76253.4230 1-4 NB = 25100.8931 1-4 EEL = 341448.9303 VDWAALS = 231218.0504 EELEC = -2881050.1810 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 89402.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644276.2764 EKtot = 488318.2608 EPtot = -2132594.5372 BOND = 20226.1293 ANGLE = 54328.1901 DIHED = 76265.0270 1-4 NB = 25192.5692 1-4 EEL = 341333.9652 VDWAALS = 230661.1992 EELEC = -2880601.6172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 89403.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644273.5072 EKtot = 487652.0541 EPtot = -2131925.5613 BOND = 20634.9877 ANGLE = 54001.9030 DIHED = 76343.5611 1-4 NB = 25070.1727 1-4 EEL = 341489.2674 VDWAALS = 230252.6429 EELEC = -2879718.0961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 89404.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644272.8569 EKtot = 487907.5005 EPtot = -2132180.3574 BOND = 20195.0491 ANGLE = 54152.5178 DIHED = 76270.4953 1-4 NB = 25279.4172 1-4 EEL = 341467.3792 VDWAALS = 231228.8828 EELEC = -2880774.0988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 89405.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644273.7962 EKtot = 487615.7565 EPtot = -2131889.5527 BOND = 20423.3015 ANGLE = 54556.6475 DIHED = 76254.0434 1-4 NB = 25248.1076 1-4 EEL = 341300.0336 VDWAALS = 231335.2547 EELEC = -2881006.9410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 89406.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644272.8208 EKtot = 487254.3517 EPtot = -2131527.1724 BOND = 20518.5001 ANGLE = 54243.7892 DIHED = 76311.3644 1-4 NB = 25231.8989 1-4 EEL = 341468.8272 VDWAALS = 231757.8017 EELEC = -2881059.3539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 89407.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644269.4908 EKtot = 487309.0665 EPtot = -2131578.5573 BOND = 20532.2953 ANGLE = 54355.0143 DIHED = 76012.8655 1-4 NB = 25126.7671 1-4 EEL = 341164.9812 VDWAALS = 229732.3379 EELEC = -2878502.8185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 89408.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644271.9919 EKtot = 487819.1657 EPtot = -2132091.1576 BOND = 20604.4398 ANGLE = 54415.8686 DIHED = 76295.8540 1-4 NB = 25243.0441 1-4 EEL = 341399.7741 VDWAALS = 229450.9916 EELEC = -2879501.1299 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 89409.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644268.2112 EKtot = 487923.9743 EPtot = -2132192.1855 BOND = 20511.9073 ANGLE = 54580.2531 DIHED = 76533.2712 1-4 NB = 25189.7089 1-4 EEL = 341549.7126 VDWAALS = 230644.1868 EELEC = -2881201.2254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 89410.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644277.1366 EKtot = 488740.4746 EPtot = -2133017.6112 BOND = 20656.8000 ANGLE = 54186.7139 DIHED = 76271.4223 1-4 NB = 25220.1131 1-4 EEL = 340851.5133 VDWAALS = 229452.1638 EELEC = -2879656.3376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 89411.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644276.0660 EKtot = 487941.4568 EPtot = -2132217.5227 BOND = 20553.4208 ANGLE = 54685.3590 DIHED = 76318.2500 1-4 NB = 25163.7077 1-4 EEL = 340978.4528 VDWAALS = 230589.8329 EELEC = -2880506.5459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 89412.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644274.6957 EKtot = 488002.9769 EPtot = -2132277.6726 BOND = 20599.0448 ANGLE = 54221.7748 DIHED = 76175.7255 1-4 NB = 25205.1700 1-4 EEL = 341271.2628 VDWAALS = 231848.8819 EELEC = -2881599.5324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 89413.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644273.6789 EKtot = 487548.7208 EPtot = -2131822.3997 BOND = 20572.8308 ANGLE = 54392.3799 DIHED = 76131.0507 1-4 NB = 25264.1364 1-4 EEL = 341450.0901 VDWAALS = 231141.5671 EELEC = -2880774.4547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 89414.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644278.6681 EKtot = 488552.2557 EPtot = -2132830.9237 BOND = 20308.8259 ANGLE = 54615.5219 DIHED = 76261.8469 1-4 NB = 25232.0999 1-4 EEL = 340944.9256 VDWAALS = 230795.8092 EELEC = -2880989.9532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 89415.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644274.9646 EKtot = 487625.4319 EPtot = -2131900.3965 BOND = 20491.6458 ANGLE = 54207.7876 DIHED = 76325.0686 1-4 NB = 25294.2325 1-4 EEL = 341507.2892 VDWAALS = 230910.4721 EELEC = -2880636.8923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 89416.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644272.3165 EKtot = 487317.9086 EPtot = -2131590.2251 BOND = 20792.6909 ANGLE = 54283.0684 DIHED = 76186.7197 1-4 NB = 25169.8330 1-4 EEL = 341121.5265 VDWAALS = 230239.3517 EELEC = -2879383.4153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 89417.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644274.8823 EKtot = 487659.7634 EPtot = -2131934.6458 BOND = 20688.7378 ANGLE = 54399.1441 DIHED = 76109.8063 1-4 NB = 25170.1356 1-4 EEL = 340929.6025 VDWAALS = 231093.4551 EELEC = -2880325.5271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 89418.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644273.5903 EKtot = 487775.5521 EPtot = -2132049.1424 BOND = 20400.7892 ANGLE = 54864.3894 DIHED = 76218.8515 1-4 NB = 25286.9321 1-4 EEL = 340989.4205 VDWAALS = 230258.2894 EELEC = -2880067.8145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 89419.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644273.3451 EKtot = 487965.6433 EPtot = -2132238.9884 BOND = 20433.2016 ANGLE = 54394.9567 DIHED = 76160.4046 1-4 NB = 25200.6695 1-4 EEL = 341338.1073 VDWAALS = 230995.4223 EELEC = -2880761.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 89420.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644266.3908 EKtot = 487835.0377 EPtot = -2132101.4285 BOND = 20515.7012 ANGLE = 54402.4972 DIHED = 76321.7955 1-4 NB = 25145.0250 1-4 EEL = 341055.3348 VDWAALS = 231147.0931 EELEC = -2880688.8752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 89421.000 TEMP(K) = 319.70 PRESS = 0.0 Etot = -1644276.2995 EKtot = 489053.4416 EPtot = -2133329.7411 BOND = 20335.8765 ANGLE = 54086.0083 DIHED = 76335.4531 1-4 NB = 25246.3584 1-4 EEL = 341129.5684 VDWAALS = 230546.5156 EELEC = -2881009.5213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 89422.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644269.5832 EKtot = 487415.7265 EPtot = -2131685.3097 BOND = 20422.4642 ANGLE = 54343.6420 DIHED = 76243.4841 1-4 NB = 25212.7080 1-4 EEL = 341183.5503 VDWAALS = 229444.3026 EELEC = -2878535.4610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4299E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 89423.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644274.0543 EKtot = 488355.0388 EPtot = -2132629.0932 BOND = 20628.2385 ANGLE = 54120.8350 DIHED = 76384.9040 1-4 NB = 25179.9890 1-4 EEL = 341038.7966 VDWAALS = 230344.9929 EELEC = -2880326.8491 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 89424.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644274.2049 EKtot = 487798.3017 EPtot = -2132072.5066 BOND = 20397.6698 ANGLE = 54258.5606 DIHED = 76432.2762 1-4 NB = 25173.3384 1-4 EEL = 341018.0566 VDWAALS = 231646.2525 EELEC = -2880998.6607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4417E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 89425.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644270.7123 EKtot = 488170.7744 EPtot = -2132441.4866 BOND = 20420.6621 ANGLE = 54042.4346 DIHED = 76304.3585 1-4 NB = 25126.0662 1-4 EEL = 341191.3237 VDWAALS = 230232.1722 EELEC = -2879758.5040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 89426.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644266.6146 EKtot = 488026.8422 EPtot = -2132293.4568 BOND = 20369.7857 ANGLE = 54186.4211 DIHED = 76164.8663 1-4 NB = 25286.9966 1-4 EEL = 341361.5297 VDWAALS = 230561.6737 EELEC = -2880224.7298 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 89427.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644266.3295 EKtot = 487471.5309 EPtot = -2131737.8604 BOND = 20684.3302 ANGLE = 54574.7161 DIHED = 76115.2488 1-4 NB = 25159.9664 1-4 EEL = 341141.0888 VDWAALS = 230905.7212 EELEC = -2880318.9319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 89428.000 TEMP(K) = 318.21 PRESS = 0.0 Etot = -1644270.3669 EKtot = 486774.3152 EPtot = -2131044.6821 BOND = 20676.9066 ANGLE = 53968.7960 DIHED = 76157.0299 1-4 NB = 25274.7467 1-4 EEL = 341464.2455 VDWAALS = 230527.8458 EELEC = -2879114.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4354E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 89429.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644268.1521 EKtot = 488015.4770 EPtot = -2132283.6291 BOND = 20300.3782 ANGLE = 54446.5679 DIHED = 76073.2440 1-4 NB = 25265.9294 1-4 EEL = 341154.7554 VDWAALS = 229921.3274 EELEC = -2879445.8314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 89430.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644264.7682 EKtot = 487612.0521 EPtot = -2131876.8203 BOND = 20388.7514 ANGLE = 54467.9484 DIHED = 76132.0866 1-4 NB = 25203.1297 1-4 EEL = 341172.3761 VDWAALS = 229593.3224 EELEC = -2878834.4349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 89431.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644270.8267 EKtot = 486994.3024 EPtot = -2131265.1291 BOND = 20472.4828 ANGLE = 54329.5624 DIHED = 76086.8468 1-4 NB = 25222.4592 1-4 EEL = 341019.7875 VDWAALS = 231224.6260 EELEC = -2879620.8937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4383E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 89432.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644268.2601 EKtot = 488037.8078 EPtot = -2132306.0679 BOND = 20284.5225 ANGLE = 54219.1139 DIHED = 76242.0379 1-4 NB = 25290.1945 1-4 EEL = 341308.5301 VDWAALS = 229502.6800 EELEC = -2879153.1467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 89433.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644267.8554 EKtot = 487547.0032 EPtot = -2131814.8586 BOND = 20752.5888 ANGLE = 54076.5040 DIHED = 76139.5917 1-4 NB = 25239.9021 1-4 EEL = 341296.7401 VDWAALS = 231523.8342 EELEC = -2880844.0194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 89434.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644273.4598 EKtot = 488049.9395 EPtot = -2132323.3993 BOND = 20419.6948 ANGLE = 54222.4825 DIHED = 76193.3251 1-4 NB = 25177.3550 1-4 EEL = 341118.5911 VDWAALS = 229238.1872 EELEC = -2878693.0350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5119E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 89435.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644277.0088 EKtot = 487902.5747 EPtot = -2132179.5835 BOND = 20303.7393 ANGLE = 54099.6868 DIHED = 76112.0160 1-4 NB = 25228.6223 1-4 EEL = 341179.4816 VDWAALS = 231347.9733 EELEC = -2880451.1028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 89436.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644273.8345 EKtot = 487909.9332 EPtot = -2132183.7678 BOND = 20474.7891 ANGLE = 54418.3422 DIHED = 76036.3947 1-4 NB = 25167.1080 1-4 EEL = 341078.2690 VDWAALS = 230569.1983 EELEC = -2879927.8691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 89437.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644269.8777 EKtot = 487809.2576 EPtot = -2132079.1354 BOND = 20325.8446 ANGLE = 54475.7671 DIHED = 76100.8326 1-4 NB = 25348.2599 1-4 EEL = 341536.4944 VDWAALS = 230038.3196 EELEC = -2879904.6536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 89438.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644268.0566 EKtot = 487280.8860 EPtot = -2131548.9426 BOND = 20578.7757 ANGLE = 54435.6769 DIHED = 76169.7601 1-4 NB = 25372.8210 1-4 EEL = 341487.2842 VDWAALS = 231393.5841 EELEC = -2880986.8446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 89439.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644267.5625 EKtot = 487342.4667 EPtot = -2131610.0292 BOND = 20499.3823 ANGLE = 54354.3957 DIHED = 76297.0682 1-4 NB = 25294.7841 1-4 EEL = 341352.6318 VDWAALS = 232123.0586 EELEC = -2881531.3500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 89440.000 TEMP(K) = 318.19 PRESS = 0.0 Etot = -1644266.7736 EKtot = 486738.4901 EPtot = -2131005.2637 BOND = 20378.6538 ANGLE = 54301.9835 DIHED = 76218.7883 1-4 NB = 25258.1691 1-4 EEL = 341346.2783 VDWAALS = 230237.7155 EELEC = -2878746.8521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 89441.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644265.1276 EKtot = 487326.8662 EPtot = -2131591.9938 BOND = 20379.9156 ANGLE = 54453.7325 DIHED = 76208.8423 1-4 NB = 25253.7145 1-4 EEL = 341217.0322 VDWAALS = 230918.5266 EELEC = -2880023.7575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 89442.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644270.1751 EKtot = 487731.3632 EPtot = -2132001.5384 BOND = 20456.2026 ANGLE = 54536.2685 DIHED = 76209.2035 1-4 NB = 25202.5302 1-4 EEL = 341222.0242 VDWAALS = 230848.8675 EELEC = -2880476.6348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 89443.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644276.4424 EKtot = 488317.4132 EPtot = -2132593.8557 BOND = 20564.4338 ANGLE = 54133.8495 DIHED = 76261.7804 1-4 NB = 25270.1056 1-4 EEL = 341220.0917 VDWAALS = 231329.6174 EELEC = -2881373.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 89444.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644273.5258 EKtot = 488296.2176 EPtot = -2132569.7434 BOND = 20313.9792 ANGLE = 54302.4749 DIHED = 76313.2792 1-4 NB = 25248.7501 1-4 EEL = 341449.7950 VDWAALS = 229722.2545 EELEC = -2879920.2765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 89445.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644278.5377 EKtot = 487932.8212 EPtot = -2132211.3588 BOND = 20357.4843 ANGLE = 54209.5704 DIHED = 76133.0990 1-4 NB = 25312.9086 1-4 EEL = 341457.1135 VDWAALS = 230147.8411 EELEC = -2879829.3757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 89446.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644273.4677 EKtot = 487643.2120 EPtot = -2131916.6797 BOND = 20610.0036 ANGLE = 54472.6642 DIHED = 76287.2651 1-4 NB = 25284.5427 1-4 EEL = 341572.9365 VDWAALS = 231102.3215 EELEC = -2881246.4133 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 89447.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644269.0908 EKtot = 487555.5540 EPtot = -2131824.6448 BOND = 20477.2141 ANGLE = 54429.9778 DIHED = 76186.1674 1-4 NB = 25197.8401 1-4 EEL = 341458.1550 VDWAALS = 230353.0043 EELEC = -2879927.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 89448.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644269.0382 EKtot = 488052.4056 EPtot = -2132321.4437 BOND = 20382.2453 ANGLE = 54211.6451 DIHED = 76179.2628 1-4 NB = 25255.1467 1-4 EEL = 341396.5804 VDWAALS = 230519.8496 EELEC = -2880266.1737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5241E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 89449.000 TEMP(K) = 318.32 PRESS = 0.0 Etot = -1644268.1502 EKtot = 486938.0367 EPtot = -2131206.1868 BOND = 20256.2951 ANGLE = 54545.9385 DIHED = 76129.3320 1-4 NB = 25389.1937 1-4 EEL = 341620.5914 VDWAALS = 229656.6622 EELEC = -2878804.1997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 89450.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644271.6437 EKtot = 488217.4486 EPtot = -2132489.0924 BOND = 20490.9110 ANGLE = 53968.8067 DIHED = 76106.1934 1-4 NB = 25245.4294 1-4 EEL = 341459.7562 VDWAALS = 230863.4033 EELEC = -2880623.5924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 89451.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644270.3709 EKtot = 487385.0386 EPtot = -2131655.4096 BOND = 20537.6084 ANGLE = 54150.7628 DIHED = 76096.3477 1-4 NB = 25194.2642 1-4 EEL = 341293.4170 VDWAALS = 230161.4119 EELEC = -2879089.2215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 89452.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644276.2447 EKtot = 488220.6478 EPtot = -2132496.8925 BOND = 20432.4563 ANGLE = 54063.3901 DIHED = 76055.4696 1-4 NB = 25298.9377 1-4 EEL = 341386.0016 VDWAALS = 229833.3026 EELEC = -2879566.4505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 89453.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644274.6638 EKtot = 488240.4208 EPtot = -2132515.0846 BOND = 20314.2758 ANGLE = 54569.0368 DIHED = 76152.5919 1-4 NB = 25232.7564 1-4 EEL = 341354.1351 VDWAALS = 231228.2277 EELEC = -2881366.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4452E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 89454.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644271.2532 EKtot = 487822.3950 EPtot = -2132093.6482 BOND = 20523.0210 ANGLE = 54562.9558 DIHED = 76185.8536 1-4 NB = 25094.8585 1-4 EEL = 341021.4767 VDWAALS = 231232.8422 EELEC = -2880714.6559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 89455.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644267.4761 EKtot = 486755.5385 EPtot = -2131023.0146 BOND = 20465.2130 ANGLE = 54110.8508 DIHED = 76291.9197 1-4 NB = 25337.6945 1-4 EEL = 341472.6925 VDWAALS = 230001.6723 EELEC = -2878703.0574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 89456.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644274.0502 EKtot = 487539.3194 EPtot = -2131813.3695 BOND = 20572.7075 ANGLE = 54355.2186 DIHED = 76175.9668 1-4 NB = 25194.8430 1-4 EEL = 341652.8342 VDWAALS = 231257.8481 EELEC = -2881022.7877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 89457.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644275.6988 EKtot = 488409.7798 EPtot = -2132685.4786 BOND = 20588.6236 ANGLE = 53951.3957 DIHED = 76286.2026 1-4 NB = 25282.2854 1-4 EEL = 341439.7849 VDWAALS = 230800.6157 EELEC = -2881034.3866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 89458.000 TEMP(K) = 319.66 PRESS = 0.0 Etot = -1644277.3001 EKtot = 488987.9706 EPtot = -2133265.2707 BOND = 20468.5275 ANGLE = 54151.1829 DIHED = 76316.2476 1-4 NB = 25314.3973 1-4 EEL = 341327.5090 VDWAALS = 230976.2482 EELEC = -2881819.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 89459.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644277.0187 EKtot = 488583.8290 EPtot = -2132860.8476 BOND = 20386.5712 ANGLE = 54012.1745 DIHED = 76116.6234 1-4 NB = 25162.8145 1-4 EEL = 341691.6772 VDWAALS = 230319.7121 EELEC = -2880550.4206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 89460.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644269.1651 EKtot = 487836.7484 EPtot = -2132105.9134 BOND = 20417.5934 ANGLE = 54160.0395 DIHED = 76230.7869 1-4 NB = 25168.6935 1-4 EEL = 341421.4329 VDWAALS = 230332.5172 EELEC = -2879836.9768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 89461.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644271.4411 EKtot = 487213.3328 EPtot = -2131484.7738 BOND = 20548.0566 ANGLE = 54487.3263 DIHED = 76383.9157 1-4 NB = 25257.4043 1-4 EEL = 341159.7199 VDWAALS = 229600.4064 EELEC = -2878921.6030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 89462.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644273.7577 EKtot = 488040.0829 EPtot = -2132313.8406 BOND = 20456.1720 ANGLE = 54334.3091 DIHED = 76091.8941 1-4 NB = 25129.0467 1-4 EEL = 341441.1976 VDWAALS = 230967.9591 EELEC = -2880734.4191 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 89463.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644270.4672 EKtot = 487946.8855 EPtot = -2132217.3528 BOND = 20444.1526 ANGLE = 54590.6049 DIHED = 76296.5575 1-4 NB = 25198.4696 1-4 EEL = 341266.7518 VDWAALS = 230848.8969 EELEC = -2880862.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 89464.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644276.2769 EKtot = 488700.1565 EPtot = -2132976.4333 BOND = 20427.3370 ANGLE = 54204.3743 DIHED = 76249.7542 1-4 NB = 25275.0796 1-4 EEL = 341163.3817 VDWAALS = 230497.1458 EELEC = -2880793.5060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 89465.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644269.4080 EKtot = 487922.8675 EPtot = -2132192.2755 BOND = 20469.5329 ANGLE = 54205.6255 DIHED = 76388.0615 1-4 NB = 25312.3784 1-4 EEL = 341646.1686 VDWAALS = 230611.2945 EELEC = -2880825.3368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 89466.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644272.5801 EKtot = 487316.2546 EPtot = -2131588.8347 BOND = 20626.2622 ANGLE = 54199.5830 DIHED = 76328.3215 1-4 NB = 25253.2420 1-4 EEL = 340859.8268 VDWAALS = 230290.8607 EELEC = -2879146.9310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5335E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 89467.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644274.2669 EKtot = 487755.6417 EPtot = -2132029.9086 BOND = 20506.1636 ANGLE = 54029.9216 DIHED = 76297.0954 1-4 NB = 25319.1000 1-4 EEL = 341115.1208 VDWAALS = 230659.2910 EELEC = -2879956.6010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 89468.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644270.1895 EKtot = 488042.4184 EPtot = -2132312.6079 BOND = 20407.8703 ANGLE = 54223.2730 DIHED = 76181.1826 1-4 NB = 25208.6659 1-4 EEL = 341107.3680 VDWAALS = 230047.4298 EELEC = -2879488.3975 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 89469.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644269.5514 EKtot = 487754.3263 EPtot = -2132023.8777 BOND = 20537.1522 ANGLE = 53692.0898 DIHED = 76249.6185 1-4 NB = 25190.7680 1-4 EEL = 341269.9634 VDWAALS = 230984.2497 EELEC = -2879947.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 89470.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644260.2922 EKtot = 486922.1499 EPtot = -2131182.4420 BOND = 20582.6759 ANGLE = 54158.4656 DIHED = 76365.8712 1-4 NB = 25213.7891 1-4 EEL = 341165.7128 VDWAALS = 231736.0609 EELEC = -2880405.0175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 89471.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644274.3464 EKtot = 487518.3841 EPtot = -2131792.7305 BOND = 20329.9019 ANGLE = 54022.6232 DIHED = 76252.5585 1-4 NB = 25239.2067 1-4 EEL = 341560.8315 VDWAALS = 231069.0559 EELEC = -2880266.9082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4349E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 89472.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644266.8510 EKtot = 487928.8161 EPtot = -2132195.6671 BOND = 20682.5098 ANGLE = 54251.6897 DIHED = 76061.5202 1-4 NB = 25240.3326 1-4 EEL = 340887.2190 VDWAALS = 231006.4492 EELEC = -2880325.3876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 89473.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644273.0690 EKtot = 487705.5015 EPtot = -2131978.5705 BOND = 20510.5566 ANGLE = 54047.5556 DIHED = 76214.3669 1-4 NB = 25341.8119 1-4 EEL = 341638.1926 VDWAALS = 230771.2498 EELEC = -2880502.3040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 89474.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644271.5836 EKtot = 487488.1792 EPtot = -2131759.7628 BOND = 20428.8873 ANGLE = 54349.9368 DIHED = 76378.7605 1-4 NB = 25313.3553 1-4 EEL = 341767.5961 VDWAALS = 229354.0819 EELEC = -2879352.3807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 89475.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644269.6344 EKtot = 486880.7242 EPtot = -2131150.3586 BOND = 20570.6944 ANGLE = 54572.1765 DIHED = 76313.3763 1-4 NB = 25226.4473 1-4 EEL = 341307.3654 VDWAALS = 228994.8068 EELEC = -2878135.2252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 89476.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644271.9750 EKtot = 488084.7564 EPtot = -2132356.7314 BOND = 20455.1231 ANGLE = 54270.3946 DIHED = 76319.5071 1-4 NB = 25215.4856 1-4 EEL = 341377.1416 VDWAALS = 230512.4355 EELEC = -2880506.8189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 89477.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644269.1124 EKtot = 487464.5008 EPtot = -2131733.6132 BOND = 20690.0759 ANGLE = 54261.5342 DIHED = 76370.3885 1-4 NB = 25135.6763 1-4 EEL = 341129.3354 VDWAALS = 229780.4300 EELEC = -2879101.0535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 89478.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644273.9944 EKtot = 488820.6287 EPtot = -2133094.6231 BOND = 20481.7214 ANGLE = 54203.6294 DIHED = 76282.8002 1-4 NB = 25244.1600 1-4 EEL = 341337.6279 VDWAALS = 230120.5750 EELEC = -2880765.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 89479.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644273.1177 EKtot = 487613.5051 EPtot = -2131886.6228 BOND = 20761.4926 ANGLE = 54337.7157 DIHED = 76212.1151 1-4 NB = 25190.3955 1-4 EEL = 341514.2678 VDWAALS = 229665.9561 EELEC = -2879568.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 89480.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644268.7033 EKtot = 487371.4707 EPtot = -2131640.1741 BOND = 20456.7230 ANGLE = 54505.6907 DIHED = 76168.3149 1-4 NB = 25245.1386 1-4 EEL = 341579.9951 VDWAALS = 231259.0678 EELEC = -2880855.1040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 89481.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644275.0124 EKtot = 488224.1452 EPtot = -2132499.1577 BOND = 20303.7867 ANGLE = 54576.6851 DIHED = 76345.4488 1-4 NB = 25302.0544 1-4 EEL = 341228.0246 VDWAALS = 229265.2757 EELEC = -2879520.4329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 89482.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644266.5687 EKtot = 487901.9064 EPtot = -2132168.4751 BOND = 20718.5585 ANGLE = 54469.4812 DIHED = 76343.5410 1-4 NB = 25215.9847 1-4 EEL = 341112.1325 VDWAALS = 231358.1997 EELEC = -2881386.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 89483.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644267.5622 EKtot = 487880.1744 EPtot = -2132147.7367 BOND = 20476.1098 ANGLE = 54254.8862 DIHED = 76386.0570 1-4 NB = 25263.0298 1-4 EEL = 341314.1006 VDWAALS = 231474.4526 EELEC = -2881316.3727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 89484.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644273.6364 EKtot = 487905.2959 EPtot = -2132178.9323 BOND = 20464.7995 ANGLE = 54231.6148 DIHED = 76133.5814 1-4 NB = 25284.5722 1-4 EEL = 341316.5647 VDWAALS = 231949.8792 EELEC = -2881559.9441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 89485.000 TEMP(K) = 317.95 PRESS = 0.0 Etot = -1644268.6153 EKtot = 486371.5566 EPtot = -2130640.1720 BOND = 20499.7779 ANGLE = 54240.2309 DIHED = 76144.3720 1-4 NB = 25211.4875 1-4 EEL = 341374.2875 VDWAALS = 230581.9344 EELEC = -2878692.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 89486.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644266.0090 EKtot = 488158.7604 EPtot = -2132424.7694 BOND = 20521.9294 ANGLE = 54024.5580 DIHED = 76288.4212 1-4 NB = 25180.5386 1-4 EEL = 341420.2343 VDWAALS = 229708.7363 EELEC = -2879569.1871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 89487.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644275.0588 EKtot = 487702.6430 EPtot = -2131977.7017 BOND = 20599.7502 ANGLE = 54252.2403 DIHED = 76070.0502 1-4 NB = 25286.9779 1-4 EEL = 341231.1407 VDWAALS = 229000.7107 EELEC = -2878418.5716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4653E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 89488.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644268.3215 EKtot = 487563.6862 EPtot = -2131832.0077 BOND = 20589.4610 ANGLE = 54376.3578 DIHED = 76469.0984 1-4 NB = 25268.5726 1-4 EEL = 341198.9728 VDWAALS = 231930.6473 EELEC = -2881665.1175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 89489.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644269.6851 EKtot = 487971.6077 EPtot = -2132241.2928 BOND = 20558.2448 ANGLE = 54419.3815 DIHED = 76427.1961 1-4 NB = 25160.7453 1-4 EEL = 341047.5373 VDWAALS = 231432.9011 EELEC = -2881287.2989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 89490.000 TEMP(K) = 318.03 PRESS = 0.0 Etot = -1644265.6481 EKtot = 486499.2263 EPtot = -2130764.8744 BOND = 20706.6592 ANGLE = 54767.0270 DIHED = 76225.3763 1-4 NB = 25202.2533 1-4 EEL = 341145.1325 VDWAALS = 229736.8951 EELEC = -2878548.2176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 89491.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644269.4914 EKtot = 487465.5698 EPtot = -2131735.0612 BOND = 20540.4111 ANGLE = 54760.6813 DIHED = 76266.7188 1-4 NB = 25209.2114 1-4 EEL = 341138.4269 VDWAALS = 230308.0465 EELEC = -2879958.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 89492.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644276.5803 EKtot = 488225.6462 EPtot = -2132502.2265 BOND = 20623.4020 ANGLE = 54526.0573 DIHED = 76258.6602 1-4 NB = 25130.3642 1-4 EEL = 341345.8386 VDWAALS = 228982.5689 EELEC = -2879369.1178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 89493.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644274.9512 EKtot = 488263.5131 EPtot = -2132538.4643 BOND = 20612.8592 ANGLE = 54301.0937 DIHED = 76138.3840 1-4 NB = 25293.9799 1-4 EEL = 341393.2099 VDWAALS = 230646.6481 EELEC = -2880924.6391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 89494.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644268.7559 EKtot = 487602.8753 EPtot = -2131871.6312 BOND = 20683.5386 ANGLE = 54230.3351 DIHED = 76448.2080 1-4 NB = 25168.8441 1-4 EEL = 341239.5829 VDWAALS = 229084.8396 EELEC = -2878726.9796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 89495.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644277.9995 EKtot = 488013.5651 EPtot = -2132291.5646 BOND = 20467.7596 ANGLE = 54038.6907 DIHED = 76319.1980 1-4 NB = 25305.8833 1-4 EEL = 341553.9986 VDWAALS = 230339.3842 EELEC = -2880316.4789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 89496.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644271.1090 EKtot = 487962.7373 EPtot = -2132233.8463 BOND = 20419.6536 ANGLE = 54517.8262 DIHED = 76400.2009 1-4 NB = 25223.7083 1-4 EEL = 341173.8144 VDWAALS = 230698.9954 EELEC = -2880668.0452 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 89497.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644274.4652 EKtot = 487842.1067 EPtot = -2132116.5719 BOND = 20624.3048 ANGLE = 54495.3118 DIHED = 76241.6637 1-4 NB = 25249.4215 1-4 EEL = 341357.0388 VDWAALS = 231290.5095 EELEC = -2881374.8220 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 89498.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644275.9624 EKtot = 487488.3855 EPtot = -2131764.3479 BOND = 20593.2682 ANGLE = 54300.6484 DIHED = 76317.5264 1-4 NB = 25209.1016 1-4 EEL = 341268.9742 VDWAALS = 230638.1805 EELEC = -2880092.0474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4199E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 89499.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644272.5754 EKtot = 488044.1822 EPtot = -2132316.7576 BOND = 20375.3943 ANGLE = 54394.4692 DIHED = 76321.5211 1-4 NB = 25409.3320 1-4 EEL = 341538.4809 VDWAALS = 230969.5704 EELEC = -2881325.5255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 89500.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644269.3722 EKtot = 487768.1943 EPtot = -2132037.5665 BOND = 20466.2854 ANGLE = 54840.2422 DIHED = 76352.2611 1-4 NB = 25215.5867 1-4 EEL = 341385.2790 VDWAALS = 230768.1524 EELEC = -2881065.3732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4318E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 89501.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644272.2879 EKtot = 488148.0806 EPtot = -2132420.3685 BOND = 20498.3413 ANGLE = 54586.7993 DIHED = 76317.2854 1-4 NB = 25253.4726 1-4 EEL = 341279.7667 VDWAALS = 231121.6404 EELEC = -2881477.6741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 89502.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644262.3417 EKtot = 487130.9855 EPtot = -2131393.3272 BOND = 20591.5799 ANGLE = 54297.1524 DIHED = 76417.4560 1-4 NB = 25271.0408 1-4 EEL = 341332.5393 VDWAALS = 230670.2392 EELEC = -2879973.3348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 89503.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644275.1528 EKtot = 488717.3991 EPtot = -2132992.5519 BOND = 20510.4577 ANGLE = 54151.4375 DIHED = 76317.8548 1-4 NB = 25288.1956 1-4 EEL = 341179.3783 VDWAALS = 230100.8497 EELEC = -2880540.7254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 89504.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644272.3356 EKtot = 488016.9052 EPtot = -2132289.2409 BOND = 20447.9534 ANGLE = 54339.4486 DIHED = 76457.5280 1-4 NB = 25254.1772 1-4 EEL = 341177.2740 VDWAALS = 230693.7711 EELEC = -2880659.3933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 89505.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644266.9150 EKtot = 487174.2946 EPtot = -2131441.2096 BOND = 20564.6713 ANGLE = 54576.8560 DIHED = 76469.7715 1-4 NB = 25241.9259 1-4 EEL = 341277.4910 VDWAALS = 230661.7604 EELEC = -2880233.6857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 89506.000 TEMP(K) = 318.06 PRESS = 0.0 Etot = -1644268.9199 EKtot = 486539.2251 EPtot = -2130808.1450 BOND = 20611.7459 ANGLE = 54486.0181 DIHED = 76220.2652 1-4 NB = 25243.7362 1-4 EEL = 341283.6787 VDWAALS = 230430.0460 EELEC = -2879083.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 89507.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644266.9601 EKtot = 488672.1912 EPtot = -2132939.1514 BOND = 20395.5106 ANGLE = 54348.0614 DIHED = 76468.6248 1-4 NB = 25241.5855 1-4 EEL = 341173.9673 VDWAALS = 231156.7831 EELEC = -2881723.6840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 89508.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644268.5137 EKtot = 487528.2062 EPtot = -2131796.7199 BOND = 20567.7766 ANGLE = 54349.3012 DIHED = 76156.9764 1-4 NB = 25390.7620 1-4 EEL = 341356.0112 VDWAALS = 230389.8309 EELEC = -2880007.3781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 89509.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644270.7691 EKtot = 487477.1112 EPtot = -2131747.8803 BOND = 20222.8734 ANGLE = 54500.0953 DIHED = 76355.4343 1-4 NB = 25293.9283 1-4 EEL = 341324.8324 VDWAALS = 230594.6919 EELEC = -2880039.7359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 89510.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644268.9969 EKtot = 488248.0447 EPtot = -2132517.0416 BOND = 20289.3718 ANGLE = 54429.0091 DIHED = 76434.0999 1-4 NB = 25245.5347 1-4 EEL = 341241.6320 VDWAALS = 231129.3360 EELEC = -2881286.0250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 89511.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644268.8130 EKtot = 487992.0144 EPtot = -2132260.8274 BOND = 20409.4347 ANGLE = 54387.6895 DIHED = 76325.0451 1-4 NB = 25301.5359 1-4 EEL = 341241.7939 VDWAALS = 231559.1337 EELEC = -2881485.4601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 89512.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644269.1661 EKtot = 487836.7367 EPtot = -2132105.9028 BOND = 20421.9346 ANGLE = 54393.1104 DIHED = 76294.2494 1-4 NB = 25302.7761 1-4 EEL = 341392.2426 VDWAALS = 230460.6491 EELEC = -2880370.8650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 89513.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644274.1993 EKtot = 488185.7138 EPtot = -2132459.9132 BOND = 20561.0874 ANGLE = 54249.0561 DIHED = 76202.6184 1-4 NB = 25284.2347 1-4 EEL = 341241.6187 VDWAALS = 230284.5828 EELEC = -2880283.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 89514.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644276.3318 EKtot = 487864.9111 EPtot = -2132141.2429 BOND = 20326.4190 ANGLE = 54178.6065 DIHED = 76311.8809 1-4 NB = 25274.9068 1-4 EEL = 341389.4565 VDWAALS = 230539.2337 EELEC = -2880161.7462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 89515.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644274.6408 EKtot = 487696.9265 EPtot = -2131971.5673 BOND = 20409.8894 ANGLE = 54494.3474 DIHED = 76197.1067 1-4 NB = 25299.4747 1-4 EEL = 341337.6715 VDWAALS = 229738.5844 EELEC = -2879448.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 89516.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644273.4536 EKtot = 487518.8841 EPtot = -2131792.3377 BOND = 20526.2792 ANGLE = 54512.5999 DIHED = 76211.8530 1-4 NB = 25155.6477 1-4 EEL = 341222.0583 VDWAALS = 230883.9690 EELEC = -2880304.7448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 89517.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644270.0463 EKtot = 488005.6713 EPtot = -2132275.7177 BOND = 20598.0560 ANGLE = 54111.1808 DIHED = 76241.3928 1-4 NB = 25230.4326 1-4 EEL = 340976.7204 VDWAALS = 230298.9362 EELEC = -2879732.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 89518.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644268.7854 EKtot = 488134.0989 EPtot = -2132402.8844 BOND = 20481.1271 ANGLE = 54363.8774 DIHED = 76254.3050 1-4 NB = 25298.8234 1-4 EEL = 341382.8470 VDWAALS = 230084.9725 EELEC = -2880268.8367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 89519.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644267.3983 EKtot = 488165.0020 EPtot = -2132432.4003 BOND = 20492.6475 ANGLE = 54218.4966 DIHED = 76440.5526 1-4 NB = 25366.7476 1-4 EEL = 341488.4914 VDWAALS = 230583.6704 EELEC = -2881023.0064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 89520.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644268.7783 EKtot = 487941.8595 EPtot = -2132210.6379 BOND = 20546.9375 ANGLE = 54421.3184 DIHED = 76331.8603 1-4 NB = 25146.4771 1-4 EEL = 341280.1226 VDWAALS = 230942.9349 EELEC = -2880880.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 89521.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644272.3463 EKtot = 488280.2703 EPtot = -2132552.6166 BOND = 20705.6744 ANGLE = 53834.5576 DIHED = 76363.6197 1-4 NB = 25195.0944 1-4 EEL = 341226.1258 VDWAALS = 230009.7295 EELEC = -2879887.4181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4429E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 89522.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644271.1778 EKtot = 487923.1336 EPtot = -2132194.3115 BOND = 20531.4209 ANGLE = 54353.0243 DIHED = 76273.6989 1-4 NB = 25183.2267 1-4 EEL = 341319.6302 VDWAALS = 230575.0777 EELEC = -2880430.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 89523.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644272.0187 EKtot = 488150.6516 EPtot = -2132422.6703 BOND = 20405.4632 ANGLE = 54366.0692 DIHED = 76281.1676 1-4 NB = 25213.3293 1-4 EEL = 341313.0229 VDWAALS = 229464.2990 EELEC = -2879466.0215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 89524.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644267.2602 EKtot = 487529.4774 EPtot = -2131796.7376 BOND = 20558.5803 ANGLE = 54011.7393 DIHED = 76338.3601 1-4 NB = 25136.0486 1-4 EEL = 341389.5666 VDWAALS = 231578.7006 EELEC = -2880809.7332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 89525.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644272.9738 EKtot = 487558.3141 EPtot = -2131831.2879 BOND = 20357.0807 ANGLE = 54442.9261 DIHED = 76405.3772 1-4 NB = 25331.7114 1-4 EEL = 341433.9843 VDWAALS = 231470.5414 EELEC = -2881272.9090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 89526.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644271.4704 EKtot = 487628.8615 EPtot = -2131900.3319 BOND = 20526.9354 ANGLE = 54322.2063 DIHED = 76335.5647 1-4 NB = 25244.0224 1-4 EEL = 341241.6348 VDWAALS = 230686.5530 EELEC = -2880257.2484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 89527.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644262.6853 EKtot = 488044.7553 EPtot = -2132307.4406 BOND = 20437.4415 ANGLE = 54217.6395 DIHED = 76293.2536 1-4 NB = 25311.9980 1-4 EEL = 341392.0750 VDWAALS = 231101.8578 EELEC = -2881061.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 89528.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644263.5187 EKtot = 487557.0312 EPtot = -2131820.5498 BOND = 20450.1301 ANGLE = 54097.2165 DIHED = 76386.6061 1-4 NB = 25214.9837 1-4 EEL = 341462.7481 VDWAALS = 230352.4271 EELEC = -2879784.6614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 89529.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644261.4682 EKtot = 487815.0369 EPtot = -2132076.5050 BOND = 20556.8472 ANGLE = 54114.0314 DIHED = 76332.9489 1-4 NB = 25167.3775 1-4 EEL = 341515.4427 VDWAALS = 232253.0271 EELEC = -2882016.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 89530.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644266.6444 EKtot = 487925.6457 EPtot = -2132192.2901 BOND = 20349.9953 ANGLE = 54069.0291 DIHED = 76145.0975 1-4 NB = 25257.0937 1-4 EEL = 341492.9486 VDWAALS = 230449.0735 EELEC = -2879955.5279 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 89531.000 TEMP(K) = 317.98 PRESS = 0.0 Etot = -1644263.3796 EKtot = 486417.6136 EPtot = -2130680.9932 BOND = 20514.2570 ANGLE = 54530.0133 DIHED = 76308.9740 1-4 NB = 25238.3107 1-4 EEL = 341142.1430 VDWAALS = 230473.1441 EELEC = -2878887.8353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 89532.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644269.6720 EKtot = 488135.4932 EPtot = -2132405.1652 BOND = 20590.3531 ANGLE = 54226.2122 DIHED = 76219.3376 1-4 NB = 25196.8631 1-4 EEL = 341423.1676 VDWAALS = 230763.5836 EELEC = -2880824.6824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 89533.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644268.7197 EKtot = 487992.5414 EPtot = -2132261.2611 BOND = 20556.0022 ANGLE = 54205.7116 DIHED = 76259.1600 1-4 NB = 25181.8815 1-4 EEL = 341231.4475 VDWAALS = 231894.5501 EELEC = -2881590.0140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4610E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 89534.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644263.9629 EKtot = 488242.3085 EPtot = -2132506.2714 BOND = 20601.7831 ANGLE = 54119.9346 DIHED = 76338.3535 1-4 NB = 25336.8347 1-4 EEL = 341335.1395 VDWAALS = 231357.6785 EELEC = -2881595.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 89535.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644267.4670 EKtot = 488587.4383 EPtot = -2132854.9053 BOND = 20452.3941 ANGLE = 54062.9950 DIHED = 76282.3322 1-4 NB = 25166.2617 1-4 EEL = 341522.6347 VDWAALS = 230799.3532 EELEC = -2881140.8763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 89536.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644266.9177 EKtot = 487866.3844 EPtot = -2132133.3021 BOND = 20419.1603 ANGLE = 54254.1222 DIHED = 76370.8165 1-4 NB = 25230.7536 1-4 EEL = 341502.2719 VDWAALS = 229405.1875 EELEC = -2879315.6142 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 89537.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644264.5772 EKtot = 487079.9021 EPtot = -2131344.4793 BOND = 20571.0069 ANGLE = 54230.4906 DIHED = 76244.6900 1-4 NB = 25272.3346 1-4 EEL = 341379.1602 VDWAALS = 230461.0916 EELEC = -2879503.2532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 89538.000 TEMP(K) = 319.60 PRESS = 0.0 Etot = -1644268.0170 EKtot = 488903.0039 EPtot = -2133171.0210 BOND = 20536.7921 ANGLE = 54393.9198 DIHED = 76245.4482 1-4 NB = 25226.8754 1-4 EEL = 341254.3816 VDWAALS = 231584.2125 EELEC = -2882412.6505 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 89539.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644267.3661 EKtot = 487389.2482 EPtot = -2131656.6143 BOND = 20389.1342 ANGLE = 54223.2766 DIHED = 76278.8207 1-4 NB = 25326.1619 1-4 EEL = 341699.6171 VDWAALS = 229830.1397 EELEC = -2879403.7645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 89540.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644272.5818 EKtot = 487536.6011 EPtot = -2131809.1829 BOND = 20477.4553 ANGLE = 54153.8152 DIHED = 76215.9641 1-4 NB = 25302.9541 1-4 EEL = 341190.8717 VDWAALS = 230374.6314 EELEC = -2879524.8746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 89541.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644269.9686 EKtot = 488173.2587 EPtot = -2132443.2273 BOND = 20405.0169 ANGLE = 54464.6869 DIHED = 76131.9569 1-4 NB = 25320.5561 1-4 EEL = 341366.6301 VDWAALS = 230080.0384 EELEC = -2880212.1127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4183E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 89542.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644265.7113 EKtot = 487828.9219 EPtot = -2132094.6332 BOND = 20512.3281 ANGLE = 54269.6776 DIHED = 76179.4612 1-4 NB = 25273.1018 1-4 EEL = 341394.2902 VDWAALS = 230544.8509 EELEC = -2880268.3430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 89543.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644273.1415 EKtot = 488085.2070 EPtot = -2132358.3485 BOND = 20334.6223 ANGLE = 54226.7136 DIHED = 76319.5166 1-4 NB = 25224.1846 1-4 EEL = 341322.7401 VDWAALS = 230214.7451 EELEC = -2880000.8708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 89544.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644267.0722 EKtot = 488740.2801 EPtot = -2133007.3524 BOND = 20424.7716 ANGLE = 54275.0038 DIHED = 76122.2315 1-4 NB = 25335.0100 1-4 EEL = 341346.6105 VDWAALS = 229999.4062 EELEC = -2880510.3859 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 89545.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644273.9995 EKtot = 487760.9915 EPtot = -2132034.9910 BOND = 20479.2925 ANGLE = 54056.9110 DIHED = 76342.3327 1-4 NB = 25309.3445 1-4 EEL = 341127.4842 VDWAALS = 230042.6924 EELEC = -2879393.0483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4210E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 89546.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644268.7465 EKtot = 488486.5143 EPtot = -2132755.2608 BOND = 20300.2207 ANGLE = 54472.0302 DIHED = 76212.2214 1-4 NB = 25312.3547 1-4 EEL = 341275.6535 VDWAALS = 231190.6792 EELEC = -2881518.4205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 89547.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644268.2779 EKtot = 488542.6804 EPtot = -2132810.9583 BOND = 20210.3780 ANGLE = 54212.0569 DIHED = 76053.3458 1-4 NB = 25344.0120 1-4 EEL = 341814.8224 VDWAALS = 230383.2718 EELEC = -2880828.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 89548.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644267.5785 EKtot = 487696.3288 EPtot = -2131963.9073 BOND = 20690.4015 ANGLE = 54365.4209 DIHED = 76402.8026 1-4 NB = 25196.0652 1-4 EEL = 341165.6856 VDWAALS = 230821.1726 EELEC = -2880605.4557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 89549.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644272.6213 EKtot = 487961.9005 EPtot = -2132234.5218 BOND = 20321.7270 ANGLE = 54176.5544 DIHED = 76307.6769 1-4 NB = 25320.0686 1-4 EEL = 341352.2188 VDWAALS = 230458.0886 EELEC = -2880170.8560 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 89550.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644268.5030 EKtot = 488491.8966 EPtot = -2132760.3996 BOND = 20329.1429 ANGLE = 54537.6887 DIHED = 76109.9774 1-4 NB = 25230.5250 1-4 EEL = 341072.6637 VDWAALS = 231263.9665 EELEC = -2881304.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 89551.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644270.7289 EKtot = 488308.7420 EPtot = -2132579.4709 BOND = 20717.4002 ANGLE = 54030.2330 DIHED = 76192.1567 1-4 NB = 25132.0230 1-4 EEL = 341119.0173 VDWAALS = 231460.3215 EELEC = -2881230.6227 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 89552.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644268.4709 EKtot = 487887.3975 EPtot = -2132155.8683 BOND = 20372.3209 ANGLE = 54256.7823 DIHED = 76194.0362 1-4 NB = 25294.8656 1-4 EEL = 341418.1276 VDWAALS = 231314.8892 EELEC = -2881006.8900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 89553.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644274.0944 EKtot = 487551.3628 EPtot = -2131825.4572 BOND = 20346.6003 ANGLE = 54487.3288 DIHED = 76218.0248 1-4 NB = 25166.8017 1-4 EEL = 341317.6204 VDWAALS = 230207.6400 EELEC = -2879569.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 89554.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644266.2840 EKtot = 488002.0924 EPtot = -2132268.3764 BOND = 20533.9890 ANGLE = 54266.1912 DIHED = 76115.7766 1-4 NB = 25334.3511 1-4 EEL = 341151.5269 VDWAALS = 231752.7541 EELEC = -2881422.9653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 89555.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644264.9997 EKtot = 487653.3706 EPtot = -2131918.3702 BOND = 20557.9978 ANGLE = 54323.5927 DIHED = 76515.4445 1-4 NB = 25216.3405 1-4 EEL = 340987.4505 VDWAALS = 232718.4069 EELEC = -2882237.6031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 89556.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644271.3104 EKtot = 488703.0098 EPtot = -2132974.3202 BOND = 20486.7417 ANGLE = 54490.7143 DIHED = 76223.2412 1-4 NB = 25131.5945 1-4 EEL = 341217.1760 VDWAALS = 231313.6551 EELEC = -2881837.4429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 89557.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644274.1809 EKtot = 487686.9445 EPtot = -2131961.1254 BOND = 20325.7974 ANGLE = 54584.7979 DIHED = 76158.7005 1-4 NB = 25300.6482 1-4 EEL = 341470.3944 VDWAALS = 230206.2666 EELEC = -2880007.7303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 89558.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644269.5354 EKtot = 487743.4387 EPtot = -2132012.9742 BOND = 20598.8311 ANGLE = 54622.9166 DIHED = 76150.8957 1-4 NB = 25208.6779 1-4 EEL = 340950.0283 VDWAALS = 231138.5726 EELEC = -2880682.8964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 89559.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644267.5940 EKtot = 487678.5412 EPtot = -2131946.1352 BOND = 20367.1686 ANGLE = 54249.6272 DIHED = 76227.4264 1-4 NB = 25352.3575 1-4 EEL = 341327.0462 VDWAALS = 231428.5964 EELEC = -2880898.3575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 89560.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644270.9900 EKtot = 487307.9595 EPtot = -2131578.9495 BOND = 20259.5167 ANGLE = 54230.8098 DIHED = 76181.9349 1-4 NB = 25405.7833 1-4 EEL = 341292.0951 VDWAALS = 229643.2031 EELEC = -2878592.2923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 89561.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644268.5051 EKtot = 488052.4126 EPtot = -2132320.9177 BOND = 20366.8115 ANGLE = 54472.3370 DIHED = 76127.0513 1-4 NB = 25343.1944 1-4 EEL = 341252.7710 VDWAALS = 232781.8225 EELEC = -2882664.9054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5170E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 89562.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644271.4409 EKtot = 488389.9301 EPtot = -2132661.3710 BOND = 20439.3738 ANGLE = 54318.1530 DIHED = 76239.3332 1-4 NB = 25280.6470 1-4 EEL = 341212.7238 VDWAALS = 229641.0894 EELEC = -2879792.6912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 89563.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644268.0377 EKtot = 487711.6211 EPtot = -2131979.6588 BOND = 20531.3327 ANGLE = 54375.8677 DIHED = 76086.8488 1-4 NB = 25139.4204 1-4 EEL = 341100.3138 VDWAALS = 230589.5831 EELEC = -2879803.0255 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 89564.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644264.5624 EKtot = 487682.7499 EPtot = -2131947.3123 BOND = 20419.1930 ANGLE = 54536.7056 DIHED = 76126.7909 1-4 NB = 25290.3021 1-4 EEL = 341214.6652 VDWAALS = 232173.0775 EELEC = -2881708.0467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 89565.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644264.4201 EKtot = 487644.9461 EPtot = -2131909.3662 BOND = 20519.7335 ANGLE = 54393.3609 DIHED = 76405.8050 1-4 NB = 25185.6172 1-4 EEL = 340960.8058 VDWAALS = 230773.3565 EELEC = -2880148.0450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 89566.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644273.3860 EKtot = 487968.5539 EPtot = -2132241.9399 BOND = 20386.1652 ANGLE = 54185.7698 DIHED = 76246.5647 1-4 NB = 25300.4647 1-4 EEL = 341060.2503 VDWAALS = 230632.4110 EELEC = -2880053.5655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 89567.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644273.5043 EKtot = 487945.0873 EPtot = -2132218.5917 BOND = 20327.0015 ANGLE = 54547.2310 DIHED = 76290.7280 1-4 NB = 25185.5562 1-4 EEL = 341230.6058 VDWAALS = 231372.0539 EELEC = -2881171.7681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 89568.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644270.8719 EKtot = 487635.8664 EPtot = -2131906.7383 BOND = 20589.0962 ANGLE = 54099.3893 DIHED = 76354.9419 1-4 NB = 25253.2116 1-4 EEL = 341303.2552 VDWAALS = 230616.6830 EELEC = -2880123.3155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 89569.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644273.4383 EKtot = 488171.1076 EPtot = -2132444.5459 BOND = 20404.3216 ANGLE = 54589.0904 DIHED = 76336.8969 1-4 NB = 25161.6452 1-4 EEL = 340961.7598 VDWAALS = 231360.0998 EELEC = -2881258.3596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 89570.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644272.5772 EKtot = 487338.4246 EPtot = -2131611.0018 BOND = 20521.6922 ANGLE = 54242.3730 DIHED = 76230.7410 1-4 NB = 25278.6280 1-4 EEL = 341259.0147 VDWAALS = 231571.3034 EELEC = -2880714.7541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 89571.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644268.2601 EKtot = 487513.6204 EPtot = -2131781.8804 BOND = 20376.1643 ANGLE = 54288.6135 DIHED = 76221.5899 1-4 NB = 25296.0991 1-4 EEL = 341252.5774 VDWAALS = 232138.4296 EELEC = -2881355.3542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 89572.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644269.6249 EKtot = 487788.4200 EPtot = -2132058.0448 BOND = 20391.5189 ANGLE = 54294.3572 DIHED = 76184.0562 1-4 NB = 25252.2685 1-4 EEL = 341112.5845 VDWAALS = 231846.9693 EELEC = -2881139.7995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 89573.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644271.8972 EKtot = 488042.0515 EPtot = -2132313.9487 BOND = 20290.0794 ANGLE = 54413.3398 DIHED = 76458.6481 1-4 NB = 25180.0708 1-4 EEL = 341151.1686 VDWAALS = 230023.3835 EELEC = -2879830.6388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 89574.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644270.4074 EKtot = 488254.5333 EPtot = -2132524.9407 BOND = 20552.8984 ANGLE = 54302.8100 DIHED = 76270.5537 1-4 NB = 25154.3781 1-4 EEL = 341460.6083 VDWAALS = 231119.9746 EELEC = -2881386.1637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 89575.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644269.1334 EKtot = 488253.9265 EPtot = -2132523.0599 BOND = 20325.3651 ANGLE = 54109.9868 DIHED = 76305.7120 1-4 NB = 25374.1295 1-4 EEL = 341164.3472 VDWAALS = 231150.0765 EELEC = -2880952.6770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 89576.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644268.0508 EKtot = 487737.5595 EPtot = -2132005.6103 BOND = 20464.5214 ANGLE = 54223.9573 DIHED = 76301.9487 1-4 NB = 25294.8078 1-4 EEL = 341236.4296 VDWAALS = 230585.2658 EELEC = -2880112.5409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 89577.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644265.6359 EKtot = 487744.7285 EPtot = -2132010.3644 BOND = 20464.2199 ANGLE = 54446.0726 DIHED = 76206.8152 1-4 NB = 25196.2633 1-4 EEL = 341234.5846 VDWAALS = 230483.4722 EELEC = -2880041.7922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 89578.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644266.6593 EKtot = 487357.9400 EPtot = -2131624.5993 BOND = 20362.7322 ANGLE = 54365.3209 DIHED = 76245.1060 1-4 NB = 25332.4033 1-4 EEL = 341213.5590 VDWAALS = 230998.2607 EELEC = -2880141.9813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5163E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 89579.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644265.1753 EKtot = 488085.8410 EPtot = -2132351.0164 BOND = 20405.8434 ANGLE = 54311.1414 DIHED = 76207.2384 1-4 NB = 25220.5442 1-4 EEL = 341288.5053 VDWAALS = 229723.8805 EELEC = -2879508.1695 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 89580.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644268.5650 EKtot = 487943.8320 EPtot = -2132212.3970 BOND = 20318.2082 ANGLE = 54458.8334 DIHED = 76278.9540 1-4 NB = 25299.8754 1-4 EEL = 341389.2292 VDWAALS = 230299.4654 EELEC = -2880256.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 89581.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644271.6169 EKtot = 487398.7910 EPtot = -2131670.4079 BOND = 20383.8777 ANGLE = 54030.0493 DIHED = 76154.0019 1-4 NB = 25239.0689 1-4 EEL = 341343.3659 VDWAALS = 228997.0932 EELEC = -2877817.8646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 89582.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644266.6411 EKtot = 488141.7593 EPtot = -2132408.4004 BOND = 20414.5097 ANGLE = 54369.8692 DIHED = 76272.0024 1-4 NB = 25214.9703 1-4 EEL = 341296.1793 VDWAALS = 230784.5950 EELEC = -2880760.5263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 89583.000 TEMP(K) = 318.42 PRESS = 0.0 Etot = -1644263.2781 EKtot = 487098.0772 EPtot = -2131361.3552 BOND = 20547.4138 ANGLE = 54345.8879 DIHED = 76273.4449 1-4 NB = 25224.0149 1-4 EEL = 341154.1264 VDWAALS = 229650.3047 EELEC = -2878556.5479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 89584.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644271.0090 EKtot = 487670.9472 EPtot = -2131941.9562 BOND = 20371.5798 ANGLE = 54205.5206 DIHED = 76356.1499 1-4 NB = 25233.3100 1-4 EEL = 341096.4437 VDWAALS = 230452.9078 EELEC = -2879657.8681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 89585.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644267.3457 EKtot = 487722.1170 EPtot = -2131989.4627 BOND = 20367.4602 ANGLE = 53998.8537 DIHED = 76183.1649 1-4 NB = 25342.8795 1-4 EEL = 341550.7521 VDWAALS = 230507.8132 EELEC = -2879940.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 89586.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644258.5508 EKtot = 487637.4812 EPtot = -2131896.0320 BOND = 20550.0564 ANGLE = 54511.3365 DIHED = 76342.6383 1-4 NB = 25206.1973 1-4 EEL = 340943.7010 VDWAALS = 230083.9481 EELEC = -2879533.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 89587.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644265.1972 EKtot = 487144.2721 EPtot = -2131409.4693 BOND = 20426.9408 ANGLE = 54478.5876 DIHED = 76107.8839 1-4 NB = 25294.9532 1-4 EEL = 341164.0282 VDWAALS = 229811.4142 EELEC = -2878693.2772 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 89588.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644262.4321 EKtot = 488069.6550 EPtot = -2132332.0871 BOND = 20324.9733 ANGLE = 54423.9336 DIHED = 76315.1012 1-4 NB = 25246.8793 1-4 EEL = 341401.0215 VDWAALS = 229092.9911 EELEC = -2879136.9872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 89589.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644270.8995 EKtot = 488874.8954 EPtot = -2133145.7949 BOND = 20145.6611 ANGLE = 54423.3654 DIHED = 76238.1839 1-4 NB = 25305.3660 1-4 EEL = 341195.9016 VDWAALS = 230896.4492 EELEC = -2881350.7221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 89590.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644274.9640 EKtot = 488205.4206 EPtot = -2132480.3846 BOND = 20322.6906 ANGLE = 54461.8270 DIHED = 76130.6971 1-4 NB = 25099.3658 1-4 EEL = 340613.3635 VDWAALS = 229412.0186 EELEC = -2878520.3472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 89591.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644268.5513 EKtot = 488000.4353 EPtot = -2132268.9865 BOND = 20283.5806 ANGLE = 54259.2567 DIHED = 76467.2689 1-4 NB = 25265.6457 1-4 EEL = 341363.3090 VDWAALS = 229948.6127 EELEC = -2879856.6601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 89592.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644271.8277 EKtot = 487916.5676 EPtot = -2132188.3952 BOND = 20400.4521 ANGLE = 53993.6586 DIHED = 76391.9003 1-4 NB = 25240.4154 1-4 EEL = 341150.7073 VDWAALS = 230176.4984 EELEC = -2879542.0273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 89593.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644271.4543 EKtot = 488559.2389 EPtot = -2132830.6932 BOND = 20527.8346 ANGLE = 54203.4750 DIHED = 76177.3437 1-4 NB = 25168.9537 1-4 EEL = 341141.6543 VDWAALS = 229993.0110 EELEC = -2880042.9655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 89594.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644263.9077 EKtot = 488024.9401 EPtot = -2132288.8478 BOND = 20392.6917 ANGLE = 54232.3100 DIHED = 76113.4172 1-4 NB = 25170.2763 1-4 EEL = 341301.2740 VDWAALS = 230555.4679 EELEC = -2880054.2848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 89595.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644268.7701 EKtot = 487077.0344 EPtot = -2131345.8045 BOND = 20576.1181 ANGLE = 54119.0000 DIHED = 76237.8950 1-4 NB = 25189.2101 1-4 EEL = 341281.4305 VDWAALS = 230825.6770 EELEC = -2879575.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 89596.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644270.1847 EKtot = 488157.0808 EPtot = -2132427.2655 BOND = 20365.7078 ANGLE = 54272.3169 DIHED = 76180.5783 1-4 NB = 25379.1473 1-4 EEL = 341195.6609 VDWAALS = 230061.1276 EELEC = -2879881.8044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 89597.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644264.6538 EKtot = 487430.7985 EPtot = -2131695.4524 BOND = 20624.8446 ANGLE = 54348.9038 DIHED = 76401.7524 1-4 NB = 25196.8134 1-4 EEL = 341050.6628 VDWAALS = 230140.5247 EELEC = -2879458.9541 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 89598.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644266.8027 EKtot = 487908.4960 EPtot = -2132175.2988 BOND = 20539.4323 ANGLE = 54326.9838 DIHED = 76168.5052 1-4 NB = 25250.4715 1-4 EEL = 341399.8308 VDWAALS = 231490.7662 EELEC = -2881351.2886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 89599.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644275.6190 EKtot = 488338.7176 EPtot = -2132614.3366 BOND = 20316.3590 ANGLE = 54198.9062 DIHED = 76447.5238 1-4 NB = 25279.2411 1-4 EEL = 341175.7156 VDWAALS = 230703.4200 EELEC = -2880735.5023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 89600.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644265.5955 EKtot = 487550.1247 EPtot = -2131815.7203 BOND = 20563.5145 ANGLE = 54462.2867 DIHED = 76128.9442 1-4 NB = 25190.9101 1-4 EEL = 340990.9602 VDWAALS = 229562.1762 EELEC = -2878714.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 89601.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644267.7553 EKtot = 487469.6859 EPtot = -2131737.4413 BOND = 20410.7832 ANGLE = 54005.2732 DIHED = 76307.6589 1-4 NB = 25108.1924 1-4 EEL = 341305.3024 VDWAALS = 229728.1463 EELEC = -2878602.7977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 89602.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644276.0683 EKtot = 488190.9119 EPtot = -2132466.9802 BOND = 20549.8775 ANGLE = 54105.1265 DIHED = 76192.3462 1-4 NB = 25288.2671 1-4 EEL = 341224.7750 VDWAALS = 230042.0591 EELEC = -2879869.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 89603.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644271.4704 EKtot = 487954.0866 EPtot = -2132225.5570 BOND = 20379.1293 ANGLE = 54395.7466 DIHED = 76207.7532 1-4 NB = 25218.8955 1-4 EEL = 341208.0693 VDWAALS = 230341.6351 EELEC = -2879976.7860 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 89604.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644273.0677 EKtot = 488324.4501 EPtot = -2132597.5178 BOND = 20467.1872 ANGLE = 54227.3602 DIHED = 76117.5296 1-4 NB = 25172.4344 1-4 EEL = 341506.7800 VDWAALS = 231395.9057 EELEC = -2881484.7149 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 89605.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644269.3313 EKtot = 488185.9690 EPtot = -2132455.3003 BOND = 20472.6120 ANGLE = 54364.2628 DIHED = 76246.0812 1-4 NB = 25183.6531 1-4 EEL = 341058.1925 VDWAALS = 230933.0550 EELEC = -2880713.1570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4998E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 89606.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644269.4457 EKtot = 488172.4573 EPtot = -2132441.9029 BOND = 20591.7914 ANGLE = 54226.5055 DIHED = 76334.1387 1-4 NB = 25274.8847 1-4 EEL = 341259.0552 VDWAALS = 230059.3158 EELEC = -2880187.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 89607.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644267.5006 EKtot = 487854.1829 EPtot = -2132121.6835 BOND = 20489.7525 ANGLE = 54179.1992 DIHED = 76210.5336 1-4 NB = 25189.0628 1-4 EEL = 341206.7489 VDWAALS = 230641.3474 EELEC = -2880038.3280 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 89608.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644265.4193 EKtot = 487439.0450 EPtot = -2131704.4643 BOND = 20499.7480 ANGLE = 54324.3316 DIHED = 76363.1079 1-4 NB = 25108.4294 1-4 EEL = 341116.1688 VDWAALS = 231475.2761 EELEC = -2880591.5261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 89609.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644266.5544 EKtot = 488202.1685 EPtot = -2132468.7230 BOND = 20542.6796 ANGLE = 54210.2849 DIHED = 76270.6588 1-4 NB = 25200.3018 1-4 EEL = 341182.1350 VDWAALS = 231876.8119 EELEC = -2881751.5948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 89610.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644274.8248 EKtot = 488028.2001 EPtot = -2132303.0249 BOND = 20381.1440 ANGLE = 53811.0509 DIHED = 76352.0224 1-4 NB = 25242.1626 1-4 EEL = 341293.0364 VDWAALS = 229969.5550 EELEC = -2879351.9962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 89611.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644268.4462 EKtot = 487971.1548 EPtot = -2132239.6009 BOND = 20458.4937 ANGLE = 54284.2725 DIHED = 76186.5811 1-4 NB = 25326.5952 1-4 EEL = 341245.4805 VDWAALS = 230398.1718 EELEC = -2880139.1957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 89612.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644266.8990 EKtot = 487400.9112 EPtot = -2131667.8102 BOND = 20484.3363 ANGLE = 54400.5430 DIHED = 76292.5136 1-4 NB = 25208.0021 1-4 EEL = 341059.9506 VDWAALS = 230485.2627 EELEC = -2879598.4186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 89613.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644272.4182 EKtot = 488246.9148 EPtot = -2132519.3329 BOND = 20553.6469 ANGLE = 53976.3945 DIHED = 76318.8897 1-4 NB = 25221.9029 1-4 EEL = 341224.5908 VDWAALS = 230429.3779 EELEC = -2880244.1355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 89614.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644270.2467 EKtot = 487914.7879 EPtot = -2132185.0345 BOND = 20656.4765 ANGLE = 54113.7170 DIHED = 76182.2002 1-4 NB = 25294.1553 1-4 EEL = 341470.6619 VDWAALS = 231417.1908 EELEC = -2881319.4361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 89615.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644275.6492 EKtot = 488336.5391 EPtot = -2132612.1883 BOND = 20431.5691 ANGLE = 54358.9406 DIHED = 76142.3312 1-4 NB = 25197.1380 1-4 EEL = 341373.1795 VDWAALS = 229244.6532 EELEC = -2879359.9999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 89616.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644268.0572 EKtot = 487881.1084 EPtot = -2132149.1655 BOND = 20525.2274 ANGLE = 54209.3177 DIHED = 76417.2707 1-4 NB = 25382.8352 1-4 EEL = 341500.5050 VDWAALS = 230446.7804 EELEC = -2880631.1019 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 89617.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644269.4473 EKtot = 487451.9893 EPtot = -2131721.4367 BOND = 20601.6376 ANGLE = 54340.1191 DIHED = 76114.4692 1-4 NB = 25153.0214 1-4 EEL = 341210.6097 VDWAALS = 230446.2771 EELEC = -2879587.5709 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 89618.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644267.9637 EKtot = 487497.8868 EPtot = -2131765.8505 BOND = 20571.2317 ANGLE = 54258.6752 DIHED = 76234.0581 1-4 NB = 25240.9893 1-4 EEL = 341072.3275 VDWAALS = 230104.6664 EELEC = -2879247.7988 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 89619.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644266.7527 EKtot = 487604.1873 EPtot = -2131870.9400 BOND = 20531.9800 ANGLE = 54439.3795 DIHED = 76259.8121 1-4 NB = 25152.2198 1-4 EEL = 341319.1501 VDWAALS = 229602.8354 EELEC = -2879176.3171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 89620.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644264.0486 EKtot = 488206.0375 EPtot = -2132470.0861 BOND = 20551.0918 ANGLE = 54289.7034 DIHED = 76161.3366 1-4 NB = 25282.2621 1-4 EEL = 341210.3499 VDWAALS = 230629.6020 EELEC = -2880594.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 89621.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644271.8945 EKtot = 488212.4018 EPtot = -2132484.2963 BOND = 20498.2388 ANGLE = 54098.4741 DIHED = 76350.1436 1-4 NB = 25270.7279 1-4 EEL = 341338.5704 VDWAALS = 232187.2397 EELEC = -2882227.6909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 89622.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644267.5252 EKtot = 488198.9970 EPtot = -2132466.5223 BOND = 20376.0427 ANGLE = 54224.2606 DIHED = 76373.6442 1-4 NB = 25266.8927 1-4 EEL = 341348.9594 VDWAALS = 230173.4880 EELEC = -2880229.8098 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 89623.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644270.0834 EKtot = 488597.1278 EPtot = -2132867.2112 BOND = 20445.8176 ANGLE = 54276.8865 DIHED = 76233.2687 1-4 NB = 25306.6311 1-4 EEL = 341210.9252 VDWAALS = 230427.9949 EELEC = -2880768.7352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 89624.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644262.9094 EKtot = 487467.4863 EPtot = -2131730.3957 BOND = 20676.1931 ANGLE = 54332.7984 DIHED = 76112.8607 1-4 NB = 25382.4440 1-4 EEL = 341383.7952 VDWAALS = 231386.2287 EELEC = -2881004.7158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 89625.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644269.8464 EKtot = 488075.9358 EPtot = -2132345.7821 BOND = 20665.9635 ANGLE = 54464.2471 DIHED = 76190.6391 1-4 NB = 25146.6745 1-4 EEL = 341138.0160 VDWAALS = 231664.0663 EELEC = -2881615.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 89626.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644273.2197 EKtot = 487742.0177 EPtot = -2132015.2373 BOND = 20398.9557 ANGLE = 54448.7436 DIHED = 76267.9948 1-4 NB = 25294.1917 1-4 EEL = 341002.2414 VDWAALS = 230231.0361 EELEC = -2879658.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 89627.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644277.8669 EKtot = 488105.8235 EPtot = -2132383.6905 BOND = 20302.6390 ANGLE = 54063.0285 DIHED = 76372.5361 1-4 NB = 25305.7069 1-4 EEL = 341135.0073 VDWAALS = 229959.8882 EELEC = -2879522.4965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 89628.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644270.2904 EKtot = 487675.2999 EPtot = -2131945.5903 BOND = 20593.1216 ANGLE = 54038.3228 DIHED = 76240.1321 1-4 NB = 25304.3383 1-4 EEL = 341245.2111 VDWAALS = 230446.2345 EELEC = -2879812.9506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 89629.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644268.6162 EKtot = 487248.4467 EPtot = -2131517.0629 BOND = 20402.1712 ANGLE = 54168.9231 DIHED = 76372.6459 1-4 NB = 25354.6006 1-4 EEL = 341440.9460 VDWAALS = 230384.9751 EELEC = -2879641.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 89630.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644273.9406 EKtot = 487991.0394 EPtot = -2132264.9801 BOND = 20398.8311 ANGLE = 54279.4379 DIHED = 76166.2313 1-4 NB = 25260.3392 1-4 EEL = 341129.4689 VDWAALS = 230960.3528 EELEC = -2880459.6415 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 89631.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644268.8582 EKtot = 487443.2655 EPtot = -2131712.1237 BOND = 20348.9772 ANGLE = 54062.3219 DIHED = 76252.9801 1-4 NB = 25391.0941 1-4 EEL = 341030.3930 VDWAALS = 229352.9260 EELEC = -2878150.8161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 89632.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644271.2523 EKtot = 487930.8090 EPtot = -2132202.0613 BOND = 20475.9341 ANGLE = 54640.4215 DIHED = 76369.9621 1-4 NB = 25220.6548 1-4 EEL = 340918.5680 VDWAALS = 230409.2744 EELEC = -2880236.8762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 89633.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644265.5218 EKtot = 487217.7253 EPtot = -2131483.2471 BOND = 20546.3434 ANGLE = 54500.9760 DIHED = 76160.4163 1-4 NB = 25221.9878 1-4 EEL = 340968.4735 VDWAALS = 230664.6370 EELEC = -2879546.0812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 89634.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644268.6725 EKtot = 487348.4430 EPtot = -2131617.1155 BOND = 20341.7389 ANGLE = 54361.2865 DIHED = 76299.9448 1-4 NB = 25334.8682 1-4 EEL = 341193.4625 VDWAALS = 231722.4645 EELEC = -2880870.8808 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 89635.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644270.1290 EKtot = 488153.7712 EPtot = -2132423.9002 BOND = 20566.1657 ANGLE = 54381.8140 DIHED = 76216.5379 1-4 NB = 25166.3712 1-4 EEL = 341060.2460 VDWAALS = 229821.4364 EELEC = -2879636.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4487E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 89636.000 TEMP(K) = 319.54 PRESS = 0.0 Etot = -1644271.9276 EKtot = 488809.3122 EPtot = -2133081.2399 BOND = 20359.4661 ANGLE = 54557.6245 DIHED = 76272.6633 1-4 NB = 25319.5236 1-4 EEL = 340955.7024 VDWAALS = 230694.4055 EELEC = -2881240.6252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 89637.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644266.3824 EKtot = 487632.6602 EPtot = -2131899.0426 BOND = 20514.1881 ANGLE = 54284.9469 DIHED = 76409.5580 1-4 NB = 25312.7400 1-4 EEL = 341072.2508 VDWAALS = 231202.1562 EELEC = -2880694.8827 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 89638.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644270.5873 EKtot = 487552.0738 EPtot = -2131822.6611 BOND = 20528.0489 ANGLE = 54091.5122 DIHED = 76351.7258 1-4 NB = 25283.3879 1-4 EEL = 341145.7226 VDWAALS = 230200.3623 EELEC = -2879423.4207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 89639.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644268.8922 EKtot = 487811.3208 EPtot = -2132080.2130 BOND = 20589.3008 ANGLE = 54383.9610 DIHED = 76163.8837 1-4 NB = 25208.4521 1-4 EEL = 341071.0463 VDWAALS = 230820.6746 EELEC = -2880317.5314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 89640.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644266.9830 EKtot = 487824.9171 EPtot = -2132091.9002 BOND = 20230.5773 ANGLE = 54749.8417 DIHED = 76260.6627 1-4 NB = 25344.6270 1-4 EEL = 340988.3792 VDWAALS = 230106.4890 EELEC = -2879772.4770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 89641.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644265.4698 EKtot = 488320.5011 EPtot = -2132585.9708 BOND = 20482.2072 ANGLE = 54563.6323 DIHED = 76110.9295 1-4 NB = 25194.0878 1-4 EEL = 341108.3822 VDWAALS = 231538.7280 EELEC = -2881583.9379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 89642.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644273.1872 EKtot = 487959.2094 EPtot = -2132232.3966 BOND = 20307.0098 ANGLE = 54216.6768 DIHED = 76248.7808 1-4 NB = 25220.7796 1-4 EEL = 340998.1943 VDWAALS = 230891.4757 EELEC = -2880115.3135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 89643.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644269.1401 EKtot = 487923.3345 EPtot = -2132192.4746 BOND = 20440.5173 ANGLE = 54557.7446 DIHED = 76284.1853 1-4 NB = 25310.3503 1-4 EEL = 341052.9273 VDWAALS = 228819.2798 EELEC = -2878657.4791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 89644.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644271.3114 EKtot = 487881.2737 EPtot = -2132152.5852 BOND = 20515.9645 ANGLE = 54370.9967 DIHED = 76252.7648 1-4 NB = 25309.9501 1-4 EEL = 341221.6131 VDWAALS = 231396.8574 EELEC = -2881220.7317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 89645.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644278.1973 EKtot = 487973.9234 EPtot = -2132252.1207 BOND = 20204.5734 ANGLE = 54327.4108 DIHED = 76232.3232 1-4 NB = 25382.9448 1-4 EEL = 341091.3059 VDWAALS = 230784.8999 EELEC = -2880275.5786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 89646.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644272.1961 EKtot = 487956.1054 EPtot = -2132228.3016 BOND = 20445.9902 ANGLE = 54632.2998 DIHED = 76403.0902 1-4 NB = 25247.4163 1-4 EEL = 341098.0554 VDWAALS = 231289.2962 EELEC = -2881344.4496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 89647.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644270.3119 EKtot = 488348.4527 EPtot = -2132618.7646 BOND = 20773.0116 ANGLE = 54390.6756 DIHED = 76251.2679 1-4 NB = 25199.4255 1-4 EEL = 341065.7931 VDWAALS = 231349.0777 EELEC = -2881648.0160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 89648.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644271.1650 EKtot = 488389.0020 EPtot = -2132660.1670 BOND = 20339.2353 ANGLE = 54250.1703 DIHED = 76268.5875 1-4 NB = 25340.4126 1-4 EEL = 341371.7384 VDWAALS = 230864.3005 EELEC = -2881094.6117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 89649.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644275.1684 EKtot = 487869.7881 EPtot = -2132144.9565 BOND = 20291.4748 ANGLE = 54351.8934 DIHED = 76386.8872 1-4 NB = 25269.6482 1-4 EEL = 341313.1890 VDWAALS = 230705.3251 EELEC = -2880463.3742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 89650.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644276.6764 EKtot = 488000.2523 EPtot = -2132276.9287 BOND = 20144.1139 ANGLE = 54414.6177 DIHED = 76332.8513 1-4 NB = 25259.2304 1-4 EEL = 341478.9982 VDWAALS = 230706.3469 EELEC = -2880613.0872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4338E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 89651.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644267.3198 EKtot = 487669.4776 EPtot = -2131936.7974 BOND = 20504.5141 ANGLE = 54366.7636 DIHED = 76192.3788 1-4 NB = 25115.5486 1-4 EEL = 341143.8578 VDWAALS = 231284.1664 EELEC = -2880544.0267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 89652.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644270.2892 EKtot = 488041.3542 EPtot = -2132311.6434 BOND = 20458.9325 ANGLE = 54340.7979 DIHED = 76280.2532 1-4 NB = 25282.0445 1-4 EEL = 341126.3424 VDWAALS = 230538.8273 EELEC = -2880338.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 89653.000 TEMP(K) = 318.18 PRESS = 0.0 Etot = -1644270.1224 EKtot = 486727.4331 EPtot = -2130997.5555 BOND = 20653.5817 ANGLE = 54612.9923 DIHED = 76363.0423 1-4 NB = 25083.5487 1-4 EEL = 341088.6317 VDWAALS = 229963.2626 EELEC = -2878762.6147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5111E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 89654.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644274.8243 EKtot = 488219.6785 EPtot = -2132494.5028 BOND = 20572.9265 ANGLE = 54335.3611 DIHED = 76194.4676 1-4 NB = 25273.1727 1-4 EEL = 341314.8521 VDWAALS = 230391.7116 EELEC = -2880576.9945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 89655.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644273.3024 EKtot = 488518.3984 EPtot = -2132791.7008 BOND = 20514.9675 ANGLE = 54757.9890 DIHED = 76304.7844 1-4 NB = 25222.2771 1-4 EEL = 341129.4988 VDWAALS = 230759.7552 EELEC = -2881480.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5079E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 89656.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644272.0845 EKtot = 488006.3185 EPtot = -2132278.4030 BOND = 20569.4340 ANGLE = 54627.4363 DIHED = 76265.2569 1-4 NB = 25291.9609 1-4 EEL = 341113.1094 VDWAALS = 229990.3387 EELEC = -2880135.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 89657.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644278.6043 EKtot = 487833.1626 EPtot = -2132111.7669 BOND = 20391.9418 ANGLE = 54366.8436 DIHED = 76238.7120 1-4 NB = 25301.5773 1-4 EEL = 341159.6972 VDWAALS = 231825.5123 EELEC = -2881396.0512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 89658.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644265.4647 EKtot = 487574.7474 EPtot = -2131840.2121 BOND = 20669.0122 ANGLE = 54772.3829 DIHED = 76223.3930 1-4 NB = 25191.4124 1-4 EEL = 341224.9013 VDWAALS = 231034.3084 EELEC = -2880955.6222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 89659.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644273.8852 EKtot = 488214.0283 EPtot = -2132487.9135 BOND = 20603.3631 ANGLE = 54632.8138 DIHED = 76143.6893 1-4 NB = 25299.2612 1-4 EEL = 341014.8663 VDWAALS = 231994.5219 EELEC = -2882176.4290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 89660.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644273.3896 EKtot = 487849.7109 EPtot = -2132123.1005 BOND = 20619.0981 ANGLE = 54400.9769 DIHED = 76144.1944 1-4 NB = 25338.8457 1-4 EEL = 341440.8391 VDWAALS = 230353.7893 EELEC = -2880420.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 89661.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644265.7596 EKtot = 487411.9602 EPtot = -2131677.7198 BOND = 20750.3549 ANGLE = 54667.0350 DIHED = 76467.2006 1-4 NB = 25124.6774 1-4 EEL = 340926.4817 VDWAALS = 231311.4089 EELEC = -2880924.8783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 89662.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644269.1238 EKtot = 487864.1388 EPtot = -2132133.2625 BOND = 20763.3704 ANGLE = 54502.1111 DIHED = 76187.1709 1-4 NB = 25298.7739 1-4 EEL = 341324.2051 VDWAALS = 231307.2981 EELEC = -2881516.1921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4428E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 89663.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644273.0643 EKtot = 488469.7287 EPtot = -2132742.7930 BOND = 20654.5492 ANGLE = 54498.6537 DIHED = 76190.5895 1-4 NB = 25165.2836 1-4 EEL = 340955.6848 VDWAALS = 231690.5949 EELEC = -2881898.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 89664.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644270.6754 EKtot = 487796.9256 EPtot = -2132067.6009 BOND = 20552.0382 ANGLE = 54561.2905 DIHED = 76066.2830 1-4 NB = 25281.0964 1-4 EEL = 341011.0400 VDWAALS = 231076.2475 EELEC = -2880615.5964 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4373E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 89665.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644268.2914 EKtot = 487790.4535 EPtot = -2132058.7450 BOND = 20625.0566 ANGLE = 54457.5928 DIHED = 76212.9098 1-4 NB = 25131.8471 1-4 EEL = 341134.4160 VDWAALS = 229510.9340 EELEC = -2879131.5013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 89666.000 TEMP(K) = 319.64 PRESS = 0.0 Etot = -1644267.0190 EKtot = 488963.8609 EPtot = -2133230.8799 BOND = 20551.5235 ANGLE = 54418.1505 DIHED = 76324.2727 1-4 NB = 25243.8476 1-4 EEL = 340963.1328 VDWAALS = 230954.5696 EELEC = -2881686.3766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4397E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 89667.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644269.5485 EKtot = 487332.8993 EPtot = -2131602.4477 BOND = 20557.8763 ANGLE = 54544.7197 DIHED = 76270.0895 1-4 NB = 25268.9176 1-4 EEL = 341321.0971 VDWAALS = 228908.4907 EELEC = -2878473.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 89668.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644269.5571 EKtot = 487623.8449 EPtot = -2131893.4021 BOND = 20491.4930 ANGLE = 54612.9153 DIHED = 76328.2967 1-4 NB = 25236.3655 1-4 EEL = 341345.1532 VDWAALS = 230869.5879 EELEC = -2880777.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 89669.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644274.4836 EKtot = 488289.5255 EPtot = -2132564.0091 BOND = 20565.7502 ANGLE = 54405.7778 DIHED = 76272.4486 1-4 NB = 25191.4765 1-4 EEL = 341016.7419 VDWAALS = 229786.8306 EELEC = -2879803.0347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 89670.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644271.3443 EKtot = 488466.6165 EPtot = -2132737.9607 BOND = 20335.1780 ANGLE = 54523.9940 DIHED = 76395.3035 1-4 NB = 25211.2933 1-4 EEL = 340978.6489 VDWAALS = 231198.0870 EELEC = -2881380.4655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 89671.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644268.1635 EKtot = 487760.1393 EPtot = -2132028.3028 BOND = 20387.3996 ANGLE = 54052.2876 DIHED = 76351.7820 1-4 NB = 25350.0993 1-4 EEL = 341291.7652 VDWAALS = 231330.2743 EELEC = -2880791.9108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 89672.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644272.2583 EKtot = 487612.3747 EPtot = -2131884.6329 BOND = 20541.6799 ANGLE = 54180.4662 DIHED = 76151.6435 1-4 NB = 25212.7757 1-4 EEL = 341139.9246 VDWAALS = 231264.8990 EELEC = -2880376.0218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 89673.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644269.5612 EKtot = 487490.3747 EPtot = -2131759.9359 BOND = 20552.5573 ANGLE = 54341.5600 DIHED = 76213.9586 1-4 NB = 25234.6860 1-4 EEL = 340980.2114 VDWAALS = 230004.7618 EELEC = -2879087.6711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4379E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 89674.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644269.7268 EKtot = 487582.0174 EPtot = -2131851.7442 BOND = 20546.5873 ANGLE = 54304.5970 DIHED = 76258.9542 1-4 NB = 25197.8792 1-4 EEL = 341153.3831 VDWAALS = 231537.9921 EELEC = -2880851.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 89675.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644266.4106 EKtot = 487814.4421 EPtot = -2132080.8526 BOND = 20261.5224 ANGLE = 54645.7903 DIHED = 76337.5296 1-4 NB = 25304.9898 1-4 EEL = 341467.9934 VDWAALS = 230865.8236 EELEC = -2880964.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 89676.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644269.7443 EKtot = 487455.7342 EPtot = -2131725.4784 BOND = 20531.2920 ANGLE = 54471.8308 DIHED = 76452.1922 1-4 NB = 25237.6525 1-4 EEL = 341403.2559 VDWAALS = 231117.9306 EELEC = -2880939.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4348E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 89677.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644271.5754 EKtot = 488169.6514 EPtot = -2132441.2268 BOND = 20514.8162 ANGLE = 54241.4149 DIHED = 76235.3192 1-4 NB = 25371.6222 1-4 EEL = 341438.4928 VDWAALS = 231309.8324 EELEC = -2881552.7244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 89678.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644273.4409 EKtot = 487701.0862 EPtot = -2131974.5271 BOND = 20638.2319 ANGLE = 54197.2771 DIHED = 76250.2963 1-4 NB = 25162.0246 1-4 EEL = 341021.1219 VDWAALS = 228835.8005 EELEC = -2878079.2794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 89679.000 TEMP(K) = 318.36 PRESS = 0.0 Etot = -1644268.8684 EKtot = 487001.7673 EPtot = -2131270.6357 BOND = 20641.9823 ANGLE = 54286.9342 DIHED = 76440.8167 1-4 NB = 25302.6304 1-4 EEL = 340987.8032 VDWAALS = 230176.0387 EELEC = -2879106.8412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 89680.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644274.3926 EKtot = 488876.3697 EPtot = -2133150.7623 BOND = 20693.4294 ANGLE = 54172.5234 DIHED = 76420.7132 1-4 NB = 25176.6545 1-4 EEL = 340929.0695 VDWAALS = 231056.6929 EELEC = -2881599.8451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 89681.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644268.0104 EKtot = 488074.5919 EPtot = -2132342.6023 BOND = 20486.4517 ANGLE = 54622.3595 DIHED = 76271.8864 1-4 NB = 25291.3485 1-4 EEL = 341271.5685 VDWAALS = 230245.9324 EELEC = -2880532.1493 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 89682.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644271.1494 EKtot = 488217.6503 EPtot = -2132488.7997 BOND = 20209.4225 ANGLE = 54325.5419 DIHED = 76230.0318 1-4 NB = 25217.5635 1-4 EEL = 340934.5761 VDWAALS = 230254.3564 EELEC = -2879660.2919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5185E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 89683.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644272.7565 EKtot = 488305.7114 EPtot = -2132578.4679 BOND = 20588.4601 ANGLE = 54309.2886 DIHED = 76377.3546 1-4 NB = 25191.1394 1-4 EEL = 341300.3730 VDWAALS = 229516.2071 EELEC = -2879861.2907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 89684.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644275.9116 EKtot = 488438.0117 EPtot = -2132713.9233 BOND = 20382.3109 ANGLE = 54241.3855 DIHED = 76270.8559 1-4 NB = 25248.9138 1-4 EEL = 341340.9230 VDWAALS = 230577.9110 EELEC = -2880776.2235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 89685.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644266.7285 EKtot = 487085.6253 EPtot = -2131352.3537 BOND = 20546.0535 ANGLE = 54305.3690 DIHED = 76230.5152 1-4 NB = 25261.5974 1-4 EEL = 341421.1626 VDWAALS = 229806.3177 EELEC = -2878923.3693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 89686.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644264.9934 EKtot = 487115.5746 EPtot = -2131380.5680 BOND = 20626.3420 ANGLE = 54271.3375 DIHED = 76126.8209 1-4 NB = 25244.1247 1-4 EEL = 341102.5878 VDWAALS = 230213.1665 EELEC = -2878964.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 89687.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644266.3371 EKtot = 487598.7786 EPtot = -2131865.1158 BOND = 20648.2673 ANGLE = 54077.2201 DIHED = 76132.4794 1-4 NB = 25242.0725 1-4 EEL = 341145.3456 VDWAALS = 230986.9811 EELEC = -2880097.4818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 89688.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644267.0903 EKtot = 487681.7070 EPtot = -2131948.7973 BOND = 20517.6109 ANGLE = 54151.1416 DIHED = 76331.8798 1-4 NB = 25180.5028 1-4 EEL = 340872.4996 VDWAALS = 230212.1581 EELEC = -2879214.5901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 89689.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644267.3850 EKtot = 487427.5579 EPtot = -2131694.9428 BOND = 20654.9015 ANGLE = 54210.1562 DIHED = 76150.8474 1-4 NB = 25215.0651 1-4 EEL = 341276.6091 VDWAALS = 230779.5101 EELEC = -2879982.0323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 89690.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644268.7966 EKtot = 487740.3853 EPtot = -2132009.1818 BOND = 20412.1549 ANGLE = 54394.4439 DIHED = 76276.7183 1-4 NB = 25105.7941 1-4 EEL = 341104.5752 VDWAALS = 230315.0845 EELEC = -2879617.9526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 89691.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644264.9547 EKtot = 487875.7864 EPtot = -2132140.7411 BOND = 20664.2096 ANGLE = 54555.6915 DIHED = 76258.9327 1-4 NB = 25268.3271 1-4 EEL = 341308.8590 VDWAALS = 230708.5512 EELEC = -2880905.3122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 89692.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644270.9485 EKtot = 488266.3730 EPtot = -2132537.3216 BOND = 20440.2305 ANGLE = 54063.0448 DIHED = 76110.7064 1-4 NB = 25357.2579 1-4 EEL = 341267.5614 VDWAALS = 230312.6746 EELEC = -2880088.7972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 89693.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644266.0943 EKtot = 488641.8330 EPtot = -2132907.9273 BOND = 20618.9114 ANGLE = 54322.5924 DIHED = 76183.5464 1-4 NB = 25232.8478 1-4 EEL = 340833.4440 VDWAALS = 230842.1492 EELEC = -2880941.4185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 89694.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644270.4353 EKtot = 488125.3391 EPtot = -2132395.7744 BOND = 20569.7897 ANGLE = 54398.8507 DIHED = 75961.0039 1-4 NB = 25361.5032 1-4 EEL = 341116.4290 VDWAALS = 230729.1960 EELEC = -2880532.5469 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 89695.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644269.7602 EKtot = 487963.6530 EPtot = -2132233.4132 BOND = 20349.3665 ANGLE = 54270.7943 DIHED = 76490.2811 1-4 NB = 25106.8700 1-4 EEL = 341036.7211 VDWAALS = 231609.2422 EELEC = -2881096.6884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 89696.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644272.3055 EKtot = 488204.5121 EPtot = -2132476.8176 BOND = 20402.5113 ANGLE = 54271.3351 DIHED = 76322.7982 1-4 NB = 25320.8024 1-4 EEL = 341156.0405 VDWAALS = 230661.2586 EELEC = -2880611.5637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 89697.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644264.5192 EKtot = 487399.1037 EPtot = -2131663.6229 BOND = 20522.0036 ANGLE = 54221.6880 DIHED = 76170.7299 1-4 NB = 25179.2951 1-4 EEL = 341280.5229 VDWAALS = 230720.9584 EELEC = -2879758.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 89698.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644268.0520 EKtot = 487776.8743 EPtot = -2132044.9263 BOND = 20855.3460 ANGLE = 54044.1010 DIHED = 76277.0653 1-4 NB = 25163.6693 1-4 EEL = 341059.4754 VDWAALS = 231120.0535 EELEC = -2880564.6368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5301E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 89699.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644266.2155 EKtot = 487329.0776 EPtot = -2131595.2931 BOND = 20568.3701 ANGLE = 54520.5328 DIHED = 76165.7437 1-4 NB = 25156.7741 1-4 EEL = 340871.6364 VDWAALS = 229790.2032 EELEC = -2878668.5534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 89700.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644263.9776 EKtot = 487280.2660 EPtot = -2131544.2436 BOND = 20491.5718 ANGLE = 54241.1307 DIHED = 76204.8752 1-4 NB = 25312.6029 1-4 EEL = 341232.3620 VDWAALS = 231012.2125 EELEC = -2880038.9986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 89701.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644264.4170 EKtot = 487867.4951 EPtot = -2132131.9120 BOND = 20465.8772 ANGLE = 54419.2643 DIHED = 76309.5714 1-4 NB = 25194.3364 1-4 EEL = 341235.6461 VDWAALS = 231210.2876 EELEC = -2880966.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 89702.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644271.9632 EKtot = 487766.1242 EPtot = -2132038.0874 BOND = 20407.4865 ANGLE = 54334.7591 DIHED = 76218.2381 1-4 NB = 25287.2551 1-4 EEL = 341221.3168 VDWAALS = 231220.0982 EELEC = -2880727.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 89703.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644268.6384 EKtot = 487962.9209 EPtot = -2132231.5593 BOND = 20507.2541 ANGLE = 54107.8017 DIHED = 76228.0974 1-4 NB = 25267.9580 1-4 EEL = 340833.1811 VDWAALS = 230151.9129 EELEC = -2879327.7646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 89704.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644269.8227 EKtot = 488844.1524 EPtot = -2133113.9750 BOND = 20381.6910 ANGLE = 54359.7460 DIHED = 76335.8950 1-4 NB = 25238.6830 1-4 EEL = 341091.5885 VDWAALS = 230808.3469 EELEC = -2881329.9254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 89705.000 TEMP(K) = 318.58 PRESS = 0.0 Etot = -1644266.4608 EKtot = 487347.0822 EPtot = -2131613.5430 BOND = 20564.7303 ANGLE = 54201.1812 DIHED = 76212.4806 1-4 NB = 25317.8244 1-4 EEL = 341297.5461 VDWAALS = 231079.0532 EELEC = -2880286.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 89706.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644266.4182 EKtot = 487983.9657 EPtot = -2132250.3840 BOND = 20758.3367 ANGLE = 54237.4271 DIHED = 76102.8852 1-4 NB = 25165.9369 1-4 EEL = 341166.9497 VDWAALS = 231317.9280 EELEC = -2880999.8475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 89707.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644272.5682 EKtot = 487992.4656 EPtot = -2132265.0338 BOND = 20566.4433 ANGLE = 54287.0005 DIHED = 76380.4826 1-4 NB = 25463.9145 1-4 EEL = 341129.0690 VDWAALS = 230998.6250 EELEC = -2881090.5687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4799E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 89708.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644274.3423 EKtot = 487958.0490 EPtot = -2132232.3912 BOND = 20632.9684 ANGLE = 54510.9752 DIHED = 76233.6971 1-4 NB = 25288.7639 1-4 EEL = 341350.8702 VDWAALS = 230514.6767 EELEC = -2880764.3427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 89709.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644271.8578 EKtot = 488405.0677 EPtot = -2132676.9255 BOND = 20322.5162 ANGLE = 54217.7535 DIHED = 76219.0696 1-4 NB = 25337.0597 1-4 EEL = 341113.0062 VDWAALS = 231514.1735 EELEC = -2881400.5042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 89710.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644277.6169 EKtot = 488468.4009 EPtot = -2132746.0178 BOND = 20354.1292 ANGLE = 54090.0331 DIHED = 76085.1235 1-4 NB = 25313.4146 1-4 EEL = 341215.4951 VDWAALS = 230146.4764 EELEC = -2879950.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4476E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 89711.000 TEMP(K) = 319.34 PRESS = 0.0 Etot = -1644269.1893 EKtot = 488500.1571 EPtot = -2132769.3464 BOND = 20552.9448 ANGLE = 54088.6524 DIHED = 76274.9311 1-4 NB = 25204.0726 1-4 EEL = 341308.9057 VDWAALS = 230388.6676 EELEC = -2880587.5206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 89712.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644264.9530 EKtot = 487366.0498 EPtot = -2131631.0028 BOND = 20640.8749 ANGLE = 54288.6182 DIHED = 76056.8969 1-4 NB = 25199.8408 1-4 EEL = 340979.7896 VDWAALS = 231189.8579 EELEC = -2879986.8811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 89713.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644268.5515 EKtot = 487271.6827 EPtot = -2131540.2341 BOND = 20502.6806 ANGLE = 54098.2235 DIHED = 76275.5544 1-4 NB = 25221.5740 1-4 EEL = 341093.4135 VDWAALS = 229597.1582 EELEC = -2878328.8384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4875E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 89714.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644265.0322 EKtot = 487955.3394 EPtot = -2132220.3716 BOND = 20376.0798 ANGLE = 54795.1067 DIHED = 76124.7237 1-4 NB = 25282.6226 1-4 EEL = 341042.2627 VDWAALS = 230822.1985 EELEC = -2880663.3655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 89715.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644269.7213 EKtot = 488032.5542 EPtot = -2132302.2755 BOND = 20451.6546 ANGLE = 54244.5422 DIHED = 76203.1774 1-4 NB = 25273.0407 1-4 EEL = 341220.6373 VDWAALS = 229429.5207 EELEC = -2879124.8483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4377E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 89716.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644269.9534 EKtot = 487481.6476 EPtot = -2131751.6009 BOND = 20313.9253 ANGLE = 54548.8109 DIHED = 76245.8808 1-4 NB = 25282.1705 1-4 EEL = 340952.8850 VDWAALS = 230328.5849 EELEC = -2879423.8583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 89717.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644266.8565 EKtot = 487743.1045 EPtot = -2132009.9610 BOND = 20480.6586 ANGLE = 54282.8846 DIHED = 76352.6102 1-4 NB = 25380.4643 1-4 EEL = 341186.2881 VDWAALS = 230411.5648 EELEC = -2880104.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 89718.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644266.0994 EKtot = 488104.1100 EPtot = -2132370.2094 BOND = 20547.7156 ANGLE = 54502.3289 DIHED = 76235.7717 1-4 NB = 25171.1000 1-4 EEL = 341057.8597 VDWAALS = 230991.2244 EELEC = -2880876.2097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 89719.000 TEMP(K) = 319.57 PRESS = 0.0 Etot = -1644265.0317 EKtot = 488862.6366 EPtot = -2133127.6683 BOND = 20672.6559 ANGLE = 54357.8702 DIHED = 76429.5517 1-4 NB = 25149.2091 1-4 EEL = 341254.9646 VDWAALS = 232735.8446 EELEC = -2883727.7644 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 89720.000 TEMP(K) = 318.60 PRESS = 0.0 Etot = -1644261.0816 EKtot = 487364.4758 EPtot = -2131625.5574 BOND = 20627.3535 ANGLE = 54239.9959 DIHED = 76292.4003 1-4 NB = 25289.0625 1-4 EEL = 341075.9620 VDWAALS = 230751.7473 EELEC = -2879902.0790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 89721.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644260.2724 EKtot = 487839.8511 EPtot = -2132100.1235 BOND = 20522.2303 ANGLE = 54390.6883 DIHED = 76492.5209 1-4 NB = 25318.0518 1-4 EEL = 341203.7256 VDWAALS = 230834.3669 EELEC = -2880861.7073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 89722.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644265.9818 EKtot = 488334.4273 EPtot = -2132600.4091 BOND = 20556.6502 ANGLE = 54257.4498 DIHED = 76180.5254 1-4 NB = 25203.9689 1-4 EEL = 341124.0142 VDWAALS = 231121.6195 EELEC = -2881044.6369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 89723.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644269.3677 EKtot = 488158.8647 EPtot = -2132428.2325 BOND = 20502.1668 ANGLE = 54334.6680 DIHED = 76277.9057 1-4 NB = 25284.4803 1-4 EEL = 341174.0347 VDWAALS = 231272.6579 EELEC = -2881274.1458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 89724.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644270.4444 EKtot = 488197.4267 EPtot = -2132467.8711 BOND = 20357.7469 ANGLE = 54619.2550 DIHED = 76281.8447 1-4 NB = 25217.2209 1-4 EEL = 341173.0626 VDWAALS = 230533.7065 EELEC = -2880650.7077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 89725.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644269.0732 EKtot = 487787.5368 EPtot = -2132056.6100 BOND = 20447.9281 ANGLE = 54520.4673 DIHED = 76272.3687 1-4 NB = 25237.8020 1-4 EEL = 340915.7432 VDWAALS = 229905.8669 EELEC = -2879356.7862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 89726.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644268.3613 EKtot = 488087.4186 EPtot = -2132355.7800 BOND = 20595.3290 ANGLE = 54223.3657 DIHED = 76329.2752 1-4 NB = 25278.3488 1-4 EEL = 341174.0619 VDWAALS = 229823.2972 EELEC = -2879779.4577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 89727.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644273.3673 EKtot = 488070.1771 EPtot = -2132343.5444 BOND = 20560.3668 ANGLE = 53997.6377 DIHED = 76216.7120 1-4 NB = 25253.9692 1-4 EEL = 341282.5719 VDWAALS = 231348.0696 EELEC = -2881002.8716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4423E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 89728.000 TEMP(K) = 319.53 PRESS = 0.0 Etot = -1644269.6516 EKtot = 488799.6170 EPtot = -2133069.2685 BOND = 20706.3495 ANGLE = 53982.2641 DIHED = 76194.5359 1-4 NB = 25175.3954 1-4 EEL = 341367.3288 VDWAALS = 231051.5362 EELEC = -2881546.6784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 89729.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644269.1067 EKtot = 487697.6417 EPtot = -2131966.7484 BOND = 20528.6867 ANGLE = 54289.2356 DIHED = 76201.8916 1-4 NB = 25269.7909 1-4 EEL = 341065.0308 VDWAALS = 230481.6900 EELEC = -2879803.0739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 89730.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644268.9751 EKtot = 488551.5116 EPtot = -2132820.4867 BOND = 20400.7765 ANGLE = 54344.1740 DIHED = 76168.5210 1-4 NB = 25267.1743 1-4 EEL = 341103.4853 VDWAALS = 230672.1143 EELEC = -2880776.7320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 89731.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644272.3350 EKtot = 487125.3838 EPtot = -2131397.7187 BOND = 20372.3101 ANGLE = 54278.8084 DIHED = 76328.0955 1-4 NB = 25279.9600 1-4 EEL = 341046.0315 VDWAALS = 231193.1191 EELEC = -2879896.0432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 89732.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644268.4537 EKtot = 487561.0591 EPtot = -2131829.5128 BOND = 20401.9117 ANGLE = 54120.0082 DIHED = 76230.9083 1-4 NB = 25234.7902 1-4 EEL = 341301.9667 VDWAALS = 230203.9262 EELEC = -2879323.0241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 89733.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644264.4574 EKtot = 488002.9316 EPtot = -2132267.3889 BOND = 20318.7081 ANGLE = 54260.4462 DIHED = 76212.6807 1-4 NB = 25229.4408 1-4 EEL = 341266.5007 VDWAALS = 230345.1311 EELEC = -2879900.2966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 89734.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644265.9167 EKtot = 488283.7966 EPtot = -2132549.7134 BOND = 20419.8579 ANGLE = 54529.3849 DIHED = 76277.0914 1-4 NB = 25248.5253 1-4 EEL = 341048.3961 VDWAALS = 229982.1176 EELEC = -2880055.0866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 89735.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644265.4123 EKtot = 487776.6015 EPtot = -2132042.0137 BOND = 20514.5907 ANGLE = 54367.6876 DIHED = 76304.6693 1-4 NB = 25314.1330 1-4 EEL = 341249.1592 VDWAALS = 231459.4542 EELEC = -2881251.7078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4636E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 89736.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644268.6109 EKtot = 488865.9913 EPtot = -2133134.6022 BOND = 20528.3301 ANGLE = 54153.5695 DIHED = 76283.9887 1-4 NB = 25071.7363 1-4 EEL = 341187.9202 VDWAALS = 231294.9176 EELEC = -2881655.0646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 89737.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644268.5272 EKtot = 487489.7021 EPtot = -2131758.2293 BOND = 20326.4295 ANGLE = 54662.0847 DIHED = 76217.8881 1-4 NB = 25222.3953 1-4 EEL = 341107.7653 VDWAALS = 230720.5526 EELEC = -2880015.3449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 89738.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644267.2509 EKtot = 487471.7242 EPtot = -2131738.9751 BOND = 20714.2497 ANGLE = 54187.6003 DIHED = 76302.8925 1-4 NB = 25338.7416 1-4 EEL = 341292.4221 VDWAALS = 229998.1309 EELEC = -2879573.0122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 89739.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644275.5136 EKtot = 487973.9255 EPtot = -2132249.4390 BOND = 20424.2785 ANGLE = 54557.1101 DIHED = 76230.2023 1-4 NB = 25202.0853 1-4 EEL = 341038.8571 VDWAALS = 232276.6252 EELEC = -2881978.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 89740.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644266.1136 EKtot = 487634.2006 EPtot = -2131900.3142 BOND = 20638.1901 ANGLE = 54389.5816 DIHED = 75993.6983 1-4 NB = 25244.8303 1-4 EEL = 341095.3014 VDWAALS = 230000.4135 EELEC = -2879262.3293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 89741.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644268.8151 EKtot = 487911.5263 EPtot = -2132180.3415 BOND = 20640.8538 ANGLE = 54266.2796 DIHED = 76323.8658 1-4 NB = 25169.9270 1-4 EEL = 341054.0259 VDWAALS = 232589.2222 EELEC = -2882224.5158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4533E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 89742.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644267.7261 EKtot = 487751.1554 EPtot = -2132018.8815 BOND = 20616.3494 ANGLE = 54425.4306 DIHED = 76293.3394 1-4 NB = 25321.3050 1-4 EEL = 341247.7175 VDWAALS = 230634.0253 EELEC = -2880557.0487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 89743.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644268.1693 EKtot = 487938.6687 EPtot = -2132206.8380 BOND = 20637.0824 ANGLE = 54164.0340 DIHED = 76285.6406 1-4 NB = 25234.5039 1-4 EEL = 341289.2912 VDWAALS = 230722.7596 EELEC = -2880540.1497 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 89744.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644265.8575 EKtot = 488346.8121 EPtot = -2132612.6696 BOND = 20712.9644 ANGLE = 54235.9035 DIHED = 76118.9411 1-4 NB = 25218.1998 1-4 EEL = 341125.9272 VDWAALS = 230998.3988 EELEC = -2881023.0046 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 89745.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644266.4878 EKtot = 487939.8402 EPtot = -2132206.3280 BOND = 20532.1100 ANGLE = 54396.7294 DIHED = 76263.3438 1-4 NB = 25231.2498 1-4 EEL = 341119.6148 VDWAALS = 230652.3190 EELEC = -2880401.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 89746.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644269.9022 EKtot = 487737.5896 EPtot = -2132007.4918 BOND = 20601.4865 ANGLE = 54094.8378 DIHED = 76143.7621 1-4 NB = 25189.0470 1-4 EEL = 341307.8684 VDWAALS = 230575.4540 EELEC = -2879919.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 89747.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644270.8190 EKtot = 487571.5338 EPtot = -2131842.3528 BOND = 20585.5451 ANGLE = 54352.3167 DIHED = 76304.3842 1-4 NB = 25251.2979 1-4 EEL = 341040.3746 VDWAALS = 231037.5950 EELEC = -2880413.8663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 89748.000 TEMP(K) = 318.33 PRESS = 0.0 Etot = -1644266.1062 EKtot = 486957.3163 EPtot = -2131223.4225 BOND = 20613.5863 ANGLE = 54452.6432 DIHED = 76223.2532 1-4 NB = 25203.7559 1-4 EEL = 340920.3546 VDWAALS = 231084.9247 EELEC = -2879721.9404 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 89749.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644263.6995 EKtot = 487788.3599 EPtot = -2132052.0595 BOND = 20557.7455 ANGLE = 54564.5748 DIHED = 76296.3729 1-4 NB = 25206.2296 1-4 EEL = 340886.1290 VDWAALS = 229896.6942 EELEC = -2879459.8055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 89750.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644259.8920 EKtot = 488020.9508 EPtot = -2132280.8427 BOND = 20622.9627 ANGLE = 54359.8359 DIHED = 76218.5888 1-4 NB = 25250.6477 1-4 EEL = 341085.1907 VDWAALS = 229362.7268 EELEC = -2879180.7952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 89751.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644269.0447 EKtot = 488444.3348 EPtot = -2132713.3795 BOND = 20326.1507 ANGLE = 54753.9232 DIHED = 76160.7047 1-4 NB = 25182.2250 1-4 EEL = 341126.9865 VDWAALS = 231548.0318 EELEC = -2881811.4015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 89752.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644269.3933 EKtot = 487270.8234 EPtot = -2131540.2167 BOND = 20571.4949 ANGLE = 54381.8102 DIHED = 76271.3389 1-4 NB = 25295.2987 1-4 EEL = 341480.2030 VDWAALS = 229805.4997 EELEC = -2879345.8621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 89753.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644274.0920 EKtot = 488328.3601 EPtot = -2132602.4521 BOND = 20435.1790 ANGLE = 54303.3661 DIHED = 76386.0716 1-4 NB = 25285.2935 1-4 EEL = 341217.2961 VDWAALS = 230129.4384 EELEC = -2880359.0967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 89754.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644269.0152 EKtot = 487292.8104 EPtot = -2131561.8256 BOND = 20573.1421 ANGLE = 54399.7722 DIHED = 76227.3180 1-4 NB = 25195.3570 1-4 EEL = 341156.6211 VDWAALS = 230745.0822 EELEC = -2879859.1182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 89755.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644264.5579 EKtot = 487533.1333 EPtot = -2131797.6912 BOND = 20423.4649 ANGLE = 54411.8022 DIHED = 76274.1365 1-4 NB = 25325.8163 1-4 EEL = 341205.9946 VDWAALS = 230281.8079 EELEC = -2879720.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 89756.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644267.1115 EKtot = 488539.3253 EPtot = -2132806.4368 BOND = 20582.2530 ANGLE = 54288.6468 DIHED = 76223.6205 1-4 NB = 25240.1951 1-4 EEL = 340991.6643 VDWAALS = 231559.2632 EELEC = -2881692.0797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 89757.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644261.5635 EKtot = 487080.2277 EPtot = -2131341.7912 BOND = 20760.6787 ANGLE = 54328.6482 DIHED = 76234.4163 1-4 NB = 25205.7931 1-4 EEL = 341132.1541 VDWAALS = 231045.3490 EELEC = -2880048.8307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4835E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 89758.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644262.7603 EKtot = 488207.9544 EPtot = -2132470.7147 BOND = 20591.5949 ANGLE = 54540.1509 DIHED = 76310.5085 1-4 NB = 25127.8400 1-4 EEL = 340920.6506 VDWAALS = 231713.1658 EELEC = -2881674.6253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 89759.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644265.7660 EKtot = 488611.3414 EPtot = -2132877.1075 BOND = 20558.4038 ANGLE = 54334.6355 DIHED = 76177.3048 1-4 NB = 25204.7669 1-4 EEL = 341126.1060 VDWAALS = 231070.8505 EELEC = -2881349.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 89760.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644267.8665 EKtot = 487401.8997 EPtot = -2131669.7662 BOND = 20402.4223 ANGLE = 54571.5457 DIHED = 76160.1740 1-4 NB = 25251.9209 1-4 EEL = 341298.6506 VDWAALS = 230529.7978 EELEC = -2879884.2774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 89761.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644273.2094 EKtot = 488455.1233 EPtot = -2132728.3327 BOND = 20526.9814 ANGLE = 54125.5081 DIHED = 76304.2807 1-4 NB = 25246.1838 1-4 EEL = 341134.5921 VDWAALS = 230769.6211 EELEC = -2880835.4999 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 89762.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644265.4098 EKtot = 487554.2347 EPtot = -2131819.6445 BOND = 20452.8260 ANGLE = 54483.5220 DIHED = 76176.3269 1-4 NB = 25272.9159 1-4 EEL = 340996.3662 VDWAALS = 231411.7516 EELEC = -2880613.3532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 89763.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644263.5749 EKtot = 487895.4544 EPtot = -2132159.0293 BOND = 20405.1498 ANGLE = 54168.1732 DIHED = 76320.0253 1-4 NB = 25382.7663 1-4 EEL = 341246.1256 VDWAALS = 230905.6543 EELEC = -2880586.9238 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 89764.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644263.5147 EKtot = 487866.3506 EPtot = -2132129.8653 BOND = 20507.5791 ANGLE = 54294.0336 DIHED = 76260.1903 1-4 NB = 25104.6796 1-4 EEL = 340901.9970 VDWAALS = 230327.5065 EELEC = -2879525.8514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 89765.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644263.5143 EKtot = 487893.2747 EPtot = -2132156.7890 BOND = 20537.2429 ANGLE = 54167.8401 DIHED = 76227.3920 1-4 NB = 25345.9947 1-4 EEL = 341022.9106 VDWAALS = 230038.6671 EELEC = -2879496.8364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 89766.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644264.4391 EKtot = 488361.0031 EPtot = -2132625.4422 BOND = 20500.4113 ANGLE = 54069.4222 DIHED = 76338.1705 1-4 NB = 25357.9116 1-4 EEL = 341005.3083 VDWAALS = 231852.8341 EELEC = -2881749.5001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4517E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 89767.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644262.9346 EKtot = 487827.8068 EPtot = -2132090.7413 BOND = 20454.0135 ANGLE = 54351.8488 DIHED = 76253.2524 1-4 NB = 25316.0342 1-4 EEL = 341419.6206 VDWAALS = 231129.3197 EELEC = -2881014.8306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 89768.000 TEMP(K) = 319.58 PRESS = 0.0 Etot = -1644274.2107 EKtot = 488869.1223 EPtot = -2133143.3330 BOND = 20485.7069 ANGLE = 54298.4848 DIHED = 76386.3930 1-4 NB = 25327.3844 1-4 EEL = 341129.9895 VDWAALS = 231139.6043 EELEC = -2881910.8959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 89769.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644268.2461 EKtot = 488095.3314 EPtot = -2132363.5775 BOND = 20551.7876 ANGLE = 54264.2092 DIHED = 76416.3059 1-4 NB = 25258.2137 1-4 EEL = 341077.1108 VDWAALS = 230608.5561 EELEC = -2880539.7607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4520E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 89770.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644266.9236 EKtot = 487596.3960 EPtot = -2131863.3195 BOND = 20467.1019 ANGLE = 54323.2654 DIHED = 76342.4111 1-4 NB = 25226.8396 1-4 EEL = 340932.4458 VDWAALS = 230255.7483 EELEC = -2879411.1315 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 89771.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644263.6999 EKtot = 487210.1277 EPtot = -2131473.8276 BOND = 20541.8848 ANGLE = 54199.5239 DIHED = 76240.0297 1-4 NB = 25208.0973 1-4 EEL = 341197.4790 VDWAALS = 230559.6906 EELEC = -2879420.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 89772.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644261.1666 EKtot = 487584.6437 EPtot = -2131845.8104 BOND = 20635.6553 ANGLE = 54427.3635 DIHED = 76293.1185 1-4 NB = 25250.0105 1-4 EEL = 341052.7771 VDWAALS = 230661.1289 EELEC = -2880165.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 89773.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644258.6886 EKtot = 487422.2138 EPtot = -2131680.9024 BOND = 20514.5152 ANGLE = 54323.1162 DIHED = 76233.2317 1-4 NB = 25239.4802 1-4 EEL = 340848.7498 VDWAALS = 230373.8068 EELEC = -2879213.8023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 89774.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644263.0436 EKtot = 488017.8093 EPtot = -2132280.8529 BOND = 20372.1425 ANGLE = 54130.4657 DIHED = 76388.3420 1-4 NB = 25301.9769 1-4 EEL = 341358.4455 VDWAALS = 231313.8845 EELEC = -2881146.1101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4489E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 89775.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644262.1471 EKtot = 487726.8203 EPtot = -2131988.9675 BOND = 20115.2557 ANGLE = 54550.1319 DIHED = 76154.8719 1-4 NB = 25256.8382 1-4 EEL = 341281.0442 VDWAALS = 230512.6659 EELEC = -2879859.7752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4514E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 89776.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644265.0018 EKtot = 487902.3475 EPtot = -2132167.3493 BOND = 20513.5862 ANGLE = 54276.1360 DIHED = 76280.3746 1-4 NB = 25339.9498 1-4 EEL = 340921.0263 VDWAALS = 230531.7748 EELEC = -2880030.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4542E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 89777.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644266.7890 EKtot = 487432.0866 EPtot = -2131698.8757 BOND = 20472.3674 ANGLE = 54228.7274 DIHED = 76188.1281 1-4 NB = 25251.8883 1-4 EEL = 341021.7133 VDWAALS = 230025.5421 EELEC = -2878887.2423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 89778.000 TEMP(K) = 318.43 PRESS = 0.0 Etot = -1644262.5380 EKtot = 487110.6558 EPtot = -2131373.1938 BOND = 20557.3113 ANGLE = 54426.3270 DIHED = 76127.6921 1-4 NB = 25215.7860 1-4 EEL = 340970.4340 VDWAALS = 229482.1558 EELEC = -2878152.9001 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 89779.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644261.0488 EKtot = 487674.3471 EPtot = -2131935.3959 BOND = 20488.0038 ANGLE = 54019.4199 DIHED = 76247.2860 1-4 NB = 25197.6211 1-4 EEL = 341110.8470 VDWAALS = 230261.5613 EELEC = -2879260.1351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 89780.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644267.4746 EKtot = 488133.8119 EPtot = -2132401.2865 BOND = 20463.5333 ANGLE = 54161.4614 DIHED = 76314.7658 1-4 NB = 25321.5424 1-4 EEL = 341038.4414 VDWAALS = 231503.9710 EELEC = -2881205.0018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 89781.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644261.3599 EKtot = 487623.1637 EPtot = -2131884.5236 BOND = 20466.0113 ANGLE = 54295.9363 DIHED = 76248.5332 1-4 NB = 25257.3353 1-4 EEL = 340964.5133 VDWAALS = 230920.4423 EELEC = -2880037.2953 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 89782.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644261.2943 EKtot = 487555.8097 EPtot = -2131817.1041 BOND = 20620.0287 ANGLE = 54186.5585 DIHED = 76150.1873 1-4 NB = 25250.0755 1-4 EEL = 341228.6743 VDWAALS = 230878.1312 EELEC = -2880130.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 89783.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644260.9998 EKtot = 487427.4899 EPtot = -2131688.4896 BOND = 20456.6065 ANGLE = 54290.4863 DIHED = 76246.8763 1-4 NB = 25318.2204 1-4 EEL = 341393.7825 VDWAALS = 231089.5195 EELEC = -2880483.9811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 89784.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644263.6945 EKtot = 487676.5587 EPtot = -2131940.2532 BOND = 20518.7663 ANGLE = 54455.8981 DIHED = 76223.2851 1-4 NB = 25220.9647 1-4 EEL = 340953.0592 VDWAALS = 229848.1061 EELEC = -2879160.3327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 89785.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644262.2848 EKtot = 487242.7034 EPtot = -2131504.9881 BOND = 20406.8196 ANGLE = 54497.7681 DIHED = 76422.6748 1-4 NB = 25277.2031 1-4 EEL = 341096.9736 VDWAALS = 231572.9883 EELEC = -2880779.4156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 89786.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644267.8879 EKtot = 488216.0096 EPtot = -2132483.8975 BOND = 20469.6054 ANGLE = 54144.3147 DIHED = 76126.5561 1-4 NB = 25346.7094 1-4 EEL = 341409.5095 VDWAALS = 230463.8292 EELEC = -2880444.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 89787.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644266.0615 EKtot = 487395.4754 EPtot = -2131661.5369 BOND = 20434.3083 ANGLE = 54572.9922 DIHED = 76243.5464 1-4 NB = 25276.6491 1-4 EEL = 341233.2679 VDWAALS = 230789.6619 EELEC = -2880211.9626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 89788.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644269.3032 EKtot = 487864.4995 EPtot = -2132133.8027 BOND = 20431.0993 ANGLE = 54145.0745 DIHED = 76344.3773 1-4 NB = 25245.2683 1-4 EEL = 341175.0905 VDWAALS = 231303.4937 EELEC = -2880778.2063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 89789.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644274.8044 EKtot = 488426.5133 EPtot = -2132701.3177 BOND = 20515.4644 ANGLE = 54164.1760 DIHED = 76320.9094 1-4 NB = 25343.8342 1-4 EEL = 341116.5562 VDWAALS = 231403.1795 EELEC = -2881565.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 89790.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644270.2405 EKtot = 488606.9268 EPtot = -2132877.1673 BOND = 20274.0341 ANGLE = 54470.8025 DIHED = 76431.3779 1-4 NB = 25235.2443 1-4 EEL = 340997.6687 VDWAALS = 229658.8437 EELEC = -2879945.1385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 89791.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644274.6086 EKtot = 488150.7622 EPtot = -2132425.3708 BOND = 20528.1506 ANGLE = 54250.7970 DIHED = 76292.3624 1-4 NB = 25303.7381 1-4 EEL = 341251.3378 VDWAALS = 230205.3438 EELEC = -2880257.1003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 89792.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644267.6243 EKtot = 487636.8623 EPtot = -2131904.4866 BOND = 20522.5770 ANGLE = 54567.7337 DIHED = 76440.9164 1-4 NB = 25204.8761 1-4 EEL = 340810.5046 VDWAALS = 230450.3682 EELEC = -2879901.4626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 89793.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644263.7491 EKtot = 487991.8931 EPtot = -2132255.6422 BOND = 20609.7880 ANGLE = 54533.0448 DIHED = 76040.6170 1-4 NB = 25340.0966 1-4 EEL = 340928.6268 VDWAALS = 229463.8765 EELEC = -2879171.6918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 89794.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644261.9394 EKtot = 487514.1967 EPtot = -2131776.1361 BOND = 20515.4451 ANGLE = 54412.1443 DIHED = 76248.5116 1-4 NB = 25215.1745 1-4 EEL = 341464.3382 VDWAALS = 231945.6752 EELEC = -2881577.4250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 89795.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644266.9211 EKtot = 488368.2041 EPtot = -2132635.1252 BOND = 20393.6732 ANGLE = 54587.0147 DIHED = 76088.6793 1-4 NB = 25192.1221 1-4 EEL = 341405.2371 VDWAALS = 230764.3385 EELEC = -2881066.1901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 89796.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644266.7891 EKtot = 487541.1849 EPtot = -2131807.9741 BOND = 20509.7003 ANGLE = 54556.8858 DIHED = 76264.1418 1-4 NB = 25187.3729 1-4 EEL = 340896.4358 VDWAALS = 230571.5313 EELEC = -2879794.0421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 89797.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644265.8067 EKtot = 488247.6502 EPtot = -2132513.4569 BOND = 20671.1752 ANGLE = 54450.8948 DIHED = 76238.5593 1-4 NB = 25187.5209 1-4 EEL = 340955.3530 VDWAALS = 231117.6957 EELEC = -2881134.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 89798.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644270.9146 EKtot = 487898.3825 EPtot = -2132169.2972 BOND = 20395.6048 ANGLE = 54491.4086 DIHED = 76184.6913 1-4 NB = 25229.2150 1-4 EEL = 341135.6190 VDWAALS = 231332.7493 EELEC = -2880938.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 89799.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644268.2971 EKtot = 487713.5319 EPtot = -2131981.8289 BOND = 20455.6133 ANGLE = 54544.8606 DIHED = 76283.3972 1-4 NB = 25265.3656 1-4 EEL = 341187.2873 VDWAALS = 230573.4027 EELEC = -2880291.7556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 89800.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644265.0302 EKtot = 487746.6527 EPtot = -2132011.6829 BOND = 20672.2984 ANGLE = 54448.8311 DIHED = 76440.9183 1-4 NB = 25169.5276 1-4 EEL = 341037.5849 VDWAALS = 230995.8054 EELEC = -2880776.6486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 89801.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644264.4953 EKtot = 487955.6341 EPtot = -2132220.1294 BOND = 20460.2592 ANGLE = 54397.5180 DIHED = 76378.7494 1-4 NB = 25280.1754 1-4 EEL = 341070.0175 VDWAALS = 230979.6457 EELEC = -2880786.4947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 89802.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644263.2119 EKtot = 487949.5973 EPtot = -2132212.8091 BOND = 20721.0069 ANGLE = 54461.6857 DIHED = 76389.2691 1-4 NB = 25133.1960 1-4 EEL = 341127.3959 VDWAALS = 231091.3263 EELEC = -2881136.6889 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 89803.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644262.0915 EKtot = 487603.6537 EPtot = -2131865.7452 BOND = 20460.8898 ANGLE = 54298.5889 DIHED = 76226.1995 1-4 NB = 25458.2884 1-4 EEL = 341377.8488 VDWAALS = 231139.3612 EELEC = -2880826.9218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4949E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 89804.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644266.0049 EKtot = 488656.1205 EPtot = -2132922.1254 BOND = 20440.3813 ANGLE = 54641.6184 DIHED = 76289.7750 1-4 NB = 25223.8524 1-4 EEL = 340867.7884 VDWAALS = 231389.3273 EELEC = -2881774.8681 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 89805.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644264.5051 EKtot = 487888.8033 EPtot = -2132153.3084 BOND = 20484.0743 ANGLE = 54456.6665 DIHED = 76404.7906 1-4 NB = 25280.4640 1-4 EEL = 341205.2940 VDWAALS = 231645.2941 EELEC = -2881629.8919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 89806.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644265.3714 EKtot = 487454.8132 EPtot = -2131720.1846 BOND = 20743.8300 ANGLE = 54284.2386 DIHED = 76164.5953 1-4 NB = 25223.5577 1-4 EEL = 340919.6217 VDWAALS = 231097.8675 EELEC = -2880153.8954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 89807.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644268.5939 EKtot = 487993.8505 EPtot = -2132262.4444 BOND = 20381.3723 ANGLE = 54592.8134 DIHED = 76176.5338 1-4 NB = 25325.3819 1-4 EEL = 341105.6439 VDWAALS = 231002.1981 EELEC = -2880846.3878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 89808.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644265.5897 EKtot = 487680.8313 EPtot = -2131946.4210 BOND = 20597.2422 ANGLE = 54702.1887 DIHED = 76159.0948 1-4 NB = 25178.9493 1-4 EEL = 341084.3751 VDWAALS = 230502.7063 EELEC = -2880170.9774 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 89809.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644269.7747 EKtot = 488558.3582 EPtot = -2132828.1329 BOND = 20377.6930 ANGLE = 54536.3159 DIHED = 76398.4762 1-4 NB = 25304.2367 1-4 EEL = 341193.7161 VDWAALS = 230722.1192 EELEC = -2881360.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 89810.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644264.9919 EKtot = 487638.8698 EPtot = -2131903.8617 BOND = 20686.7231 ANGLE = 54313.0357 DIHED = 76241.5306 1-4 NB = 25311.0584 1-4 EEL = 341032.8746 VDWAALS = 231260.3368 EELEC = -2880749.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 89811.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644264.8637 EKtot = 487747.2660 EPtot = -2132012.1297 BOND = 20593.9760 ANGLE = 54515.5043 DIHED = 76252.7612 1-4 NB = 25012.0172 1-4 EEL = 340793.5843 VDWAALS = 230237.9885 EELEC = -2879417.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 89812.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644265.9652 EKtot = 488384.0704 EPtot = -2132650.0356 BOND = 20381.8710 ANGLE = 54467.9959 DIHED = 76116.7099 1-4 NB = 25263.4477 1-4 EEL = 341379.5839 VDWAALS = 231364.7597 EELEC = -2881624.4038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 89813.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644262.4796 EKtot = 487911.7745 EPtot = -2132174.2540 BOND = 20218.8304 ANGLE = 54503.4446 DIHED = 76208.6810 1-4 NB = 25328.1062 1-4 EEL = 341466.0320 VDWAALS = 231286.9203 EELEC = -2881186.2685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 89814.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644264.0157 EKtot = 487626.5224 EPtot = -2131890.5380 BOND = 20639.9758 ANGLE = 54236.6556 DIHED = 76259.7246 1-4 NB = 25162.5790 1-4 EEL = 341130.1235 VDWAALS = 231377.5385 EELEC = -2880697.1350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 89815.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644265.6903 EKtot = 487535.7748 EPtot = -2131801.4651 BOND = 20490.8333 ANGLE = 54044.5067 DIHED = 76302.5480 1-4 NB = 25308.9011 1-4 EEL = 341135.1742 VDWAALS = 229982.8130 EELEC = -2879066.2413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5360E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 89816.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644262.5976 EKtot = 488234.9225 EPtot = -2132497.5201 BOND = 20275.9238 ANGLE = 54430.2740 DIHED = 76250.6401 1-4 NB = 25236.5476 1-4 EEL = 341085.2687 VDWAALS = 230605.6855 EELEC = -2880381.8598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 89817.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644269.4463 EKtot = 487878.3226 EPtot = -2132147.7689 BOND = 20343.9689 ANGLE = 54366.4523 DIHED = 76247.2899 1-4 NB = 25374.4635 1-4 EEL = 341525.4785 VDWAALS = 231887.5525 EELEC = -2881892.9745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 89818.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644266.0581 EKtot = 487309.0685 EPtot = -2131575.1266 BOND = 20683.9460 ANGLE = 54076.8250 DIHED = 76414.3148 1-4 NB = 25276.4013 1-4 EEL = 341147.5887 VDWAALS = 230976.6950 EELEC = -2880150.8974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 89819.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644269.6009 EKtot = 488028.0897 EPtot = -2132297.6905 BOND = 20514.7711 ANGLE = 54126.0911 DIHED = 76360.5034 1-4 NB = 25304.3163 1-4 EEL = 341338.1232 VDWAALS = 231719.6185 EELEC = -2881661.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 89820.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644267.7773 EKtot = 487629.8068 EPtot = -2131897.5841 BOND = 20357.7624 ANGLE = 54219.9132 DIHED = 76269.4691 1-4 NB = 25214.4442 1-4 EEL = 341328.4291 VDWAALS = 229806.5358 EELEC = -2879094.1379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 89821.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644268.6952 EKtot = 488150.3701 EPtot = -2132419.0653 BOND = 20388.2168 ANGLE = 54244.7864 DIHED = 76215.8154 1-4 NB = 25298.5561 1-4 EEL = 341234.9056 VDWAALS = 231503.9442 EELEC = -2881305.2898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 89822.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644269.6139 EKtot = 487969.5704 EPtot = -2132239.1844 BOND = 20328.8517 ANGLE = 54421.0856 DIHED = 76328.8096 1-4 NB = 25333.9703 1-4 EEL = 341292.4291 VDWAALS = 231344.3976 EELEC = -2881288.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 89823.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644270.9746 EKtot = 487934.4260 EPtot = -2132205.4006 BOND = 20561.4843 ANGLE = 54256.8790 DIHED = 76116.6909 1-4 NB = 25165.8645 1-4 EEL = 341160.1453 VDWAALS = 229890.4948 EELEC = -2879356.9594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 89824.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644271.9771 EKtot = 488140.5211 EPtot = -2132412.4982 BOND = 20293.3206 ANGLE = 54623.5396 DIHED = 76040.9839 1-4 NB = 25258.6742 1-4 EEL = 341246.6471 VDWAALS = 230272.9120 EELEC = -2880148.5757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 89825.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644269.8948 EKtot = 487869.2311 EPtot = -2132139.1260 BOND = 20500.0514 ANGLE = 54423.4991 DIHED = 76317.1892 1-4 NB = 25331.8031 1-4 EEL = 341293.4284 VDWAALS = 230405.6559 EELEC = -2880410.7531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4344E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 89826.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644276.1465 EKtot = 488342.9310 EPtot = -2132619.0774 BOND = 20424.9605 ANGLE = 54793.2315 DIHED = 76168.7147 1-4 NB = 25261.2636 1-4 EEL = 341134.3907 VDWAALS = 231907.2353 EELEC = -2882308.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5169E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 89827.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644274.7373 EKtot = 488566.9035 EPtot = -2132841.6409 BOND = 20666.0793 ANGLE = 54428.6781 DIHED = 76158.9191 1-4 NB = 25177.6958 1-4 EEL = 340956.6944 VDWAALS = 230889.3870 EELEC = -2881119.0947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 89828.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644265.1299 EKtot = 488061.5761 EPtot = -2132326.7060 BOND = 20855.5818 ANGLE = 54500.3141 DIHED = 76301.1970 1-4 NB = 25225.8430 1-4 EEL = 340799.7015 VDWAALS = 230004.1041 EELEC = -2880013.4475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 89829.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644270.9518 EKtot = 488165.9771 EPtot = -2132436.9289 BOND = 20568.1908 ANGLE = 54496.0985 DIHED = 76195.3035 1-4 NB = 25156.1570 1-4 EEL = 341180.1604 VDWAALS = 230420.3538 EELEC = -2880453.1928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 89830.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644262.0609 EKtot = 487908.4493 EPtot = -2132170.5102 BOND = 20792.9243 ANGLE = 54410.9779 DIHED = 76221.6668 1-4 NB = 25175.5877 1-4 EEL = 341260.4716 VDWAALS = 230016.6613 EELEC = -2880048.7998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 89831.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644269.6281 EKtot = 487681.0837 EPtot = -2131950.7118 BOND = 20471.1360 ANGLE = 54314.4344 DIHED = 76283.8455 1-4 NB = 25301.0836 1-4 EEL = 340937.8012 VDWAALS = 230144.3324 EELEC = -2879403.3448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 89832.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644266.3799 EKtot = 487868.4517 EPtot = -2132134.8316 BOND = 20600.8114 ANGLE = 54264.6953 DIHED = 76314.4758 1-4 NB = 25184.6612 1-4 EEL = 341070.5211 VDWAALS = 231609.4381 EELEC = -2881179.4345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 89833.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644272.8980 EKtot = 488007.6905 EPtot = -2132280.5885 BOND = 20526.8623 ANGLE = 54220.8519 DIHED = 76377.0497 1-4 NB = 25273.2810 1-4 EEL = 341102.9539 VDWAALS = 230318.9022 EELEC = -2880100.4897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 89834.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644268.0446 EKtot = 488291.9151 EPtot = -2132559.9597 BOND = 20447.5057 ANGLE = 54315.0322 DIHED = 76297.4034 1-4 NB = 25263.0403 1-4 EEL = 341051.6902 VDWAALS = 231257.9318 EELEC = -2881192.5632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 89835.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644272.9706 EKtot = 487085.3862 EPtot = -2131358.3568 BOND = 20384.5349 ANGLE = 54213.3268 DIHED = 76267.6815 1-4 NB = 25433.1101 1-4 EEL = 341386.6223 VDWAALS = 230784.9161 EELEC = -2879828.5486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 89836.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644268.9484 EKtot = 487718.9180 EPtot = -2131987.8664 BOND = 20492.1001 ANGLE = 54321.0635 DIHED = 76218.7467 1-4 NB = 25254.7726 1-4 EEL = 341191.0519 VDWAALS = 230171.7590 EELEC = -2879637.3602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 89837.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644264.9924 EKtot = 487967.9028 EPtot = -2132232.8952 BOND = 20385.5015 ANGLE = 54257.4626 DIHED = 76362.2836 1-4 NB = 25314.6160 1-4 EEL = 341295.1102 VDWAALS = 230429.5627 EELEC = -2880277.4319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 89838.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644267.5053 EKtot = 488050.5462 EPtot = -2132318.0515 BOND = 20371.5591 ANGLE = 54286.6884 DIHED = 76254.3337 1-4 NB = 25278.9497 1-4 EEL = 341169.8607 VDWAALS = 229894.9064 EELEC = -2879574.3494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 89839.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644260.5853 EKtot = 487441.8400 EPtot = -2131702.4253 BOND = 20559.2870 ANGLE = 54315.9749 DIHED = 76270.7044 1-4 NB = 25128.7675 1-4 EEL = 341194.1923 VDWAALS = 230304.8302 EELEC = -2879476.1817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 89840.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644269.8759 EKtot = 488283.7916 EPtot = -2132553.6675 BOND = 20412.4560 ANGLE = 54417.7714 DIHED = 76370.5145 1-4 NB = 25211.5190 1-4 EEL = 341150.6131 VDWAALS = 230097.3498 EELEC = -2880213.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 89841.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644268.8115 EKtot = 487853.1907 EPtot = -2132122.0022 BOND = 20323.7071 ANGLE = 54414.0493 DIHED = 76187.0138 1-4 NB = 25140.8292 1-4 EEL = 341106.0490 VDWAALS = 230638.0289 EELEC = -2879931.6796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 89842.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644271.3166 EKtot = 487606.4718 EPtot = -2131877.7884 BOND = 20336.9044 ANGLE = 54225.3230 DIHED = 76123.0191 1-4 NB = 25353.8932 1-4 EEL = 341323.7542 VDWAALS = 229744.1516 EELEC = -2878984.8337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 89843.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644262.8203 EKtot = 487691.2240 EPtot = -2131954.0443 BOND = 20406.1941 ANGLE = 54622.3306 DIHED = 76152.0085 1-4 NB = 25157.5155 1-4 EEL = 341221.4412 VDWAALS = 230816.3097 EELEC = -2880329.8439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 89844.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644263.8041 EKtot = 487388.9884 EPtot = -2131652.7925 BOND = 20518.1011 ANGLE = 54381.8868 DIHED = 76275.0514 1-4 NB = 25307.9221 1-4 EEL = 341125.1383 VDWAALS = 230309.1335 EELEC = -2879570.0256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 89845.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644270.7144 EKtot = 488069.5271 EPtot = -2132340.2415 BOND = 20444.8057 ANGLE = 54311.1480 DIHED = 76298.6793 1-4 NB = 25272.9083 1-4 EEL = 341280.3547 VDWAALS = 230460.6210 EELEC = -2880408.7585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 89846.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644271.8577 EKtot = 487831.1254 EPtot = -2132102.9830 BOND = 20654.0380 ANGLE = 54552.1654 DIHED = 76292.4834 1-4 NB = 25166.3870 1-4 EEL = 341127.5425 VDWAALS = 230347.5426 EELEC = -2880243.1419 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 89847.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644273.6121 EKtot = 487542.9727 EPtot = -2131816.5848 BOND = 20348.3061 ANGLE = 54388.4613 DIHED = 76175.8591 1-4 NB = 25195.5640 1-4 EEL = 341366.8557 VDWAALS = 230159.8017 EELEC = -2879451.4326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 89848.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644272.9900 EKtot = 488049.5286 EPtot = -2132322.5186 BOND = 20481.7098 ANGLE = 54279.3135 DIHED = 76390.6077 1-4 NB = 25167.6975 1-4 EEL = 341377.2960 VDWAALS = 230247.6595 EELEC = -2880266.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 89849.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644268.7253 EKtot = 487554.3314 EPtot = -2131823.0567 BOND = 20530.6009 ANGLE = 54154.9659 DIHED = 76059.7548 1-4 NB = 25262.3434 1-4 EEL = 341534.6289 VDWAALS = 230737.9769 EELEC = -2880103.3275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 89850.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644264.1278 EKtot = 488069.7294 EPtot = -2132333.8572 BOND = 20444.7381 ANGLE = 54096.6536 DIHED = 76222.3028 1-4 NB = 25319.5008 1-4 EEL = 341096.8715 VDWAALS = 230521.7881 EELEC = -2880035.7121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 89851.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644263.1042 EKtot = 488428.8561 EPtot = -2132691.9603 BOND = 20430.9943 ANGLE = 54204.7498 DIHED = 76303.7967 1-4 NB = 25287.1750 1-4 EEL = 341345.8021 VDWAALS = 229659.5358 EELEC = -2879924.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 89852.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644265.1010 EKtot = 488493.0411 EPtot = -2132758.1421 BOND = 20430.5523 ANGLE = 54343.2401 DIHED = 76216.5808 1-4 NB = 25286.9728 1-4 EEL = 341508.9362 VDWAALS = 229792.7384 EELEC = -2880337.1627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 89853.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644264.9858 EKtot = 488252.8008 EPtot = -2132517.7866 BOND = 20549.5436 ANGLE = 54265.4226 DIHED = 76290.8023 1-4 NB = 25201.5397 1-4 EEL = 341416.8766 VDWAALS = 231038.5864 EELEC = -2881280.5577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 89854.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644267.7371 EKtot = 487527.2546 EPtot = -2131794.9916 BOND = 20363.2724 ANGLE = 54202.0712 DIHED = 76117.0919 1-4 NB = 25246.4816 1-4 EEL = 341396.0595 VDWAALS = 231459.0179 EELEC = -2880578.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 89855.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644265.5427 EKtot = 487852.8070 EPtot = -2132118.3496 BOND = 20414.5072 ANGLE = 54409.0737 DIHED = 76323.7981 1-4 NB = 25219.8146 1-4 EEL = 341199.5907 VDWAALS = 229920.0027 EELEC = -2879605.1366 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 89856.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644271.8633 EKtot = 487831.5713 EPtot = -2132103.4346 BOND = 20386.0775 ANGLE = 54400.9961 DIHED = 76019.9091 1-4 NB = 25342.6268 1-4 EEL = 341176.9276 VDWAALS = 231297.5370 EELEC = -2880727.5087 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 89857.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644265.1091 EKtot = 487851.8797 EPtot = -2132116.9888 BOND = 20644.0502 ANGLE = 54583.5924 DIHED = 76335.9281 1-4 NB = 25285.8481 1-4 EEL = 341259.0873 VDWAALS = 231526.9592 EELEC = -2881752.4542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 89858.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644270.3165 EKtot = 487892.8764 EPtot = -2132163.1929 BOND = 20374.1399 ANGLE = 54551.0284 DIHED = 76239.7023 1-4 NB = 25154.1612 1-4 EEL = 341190.6483 VDWAALS = 229060.2134 EELEC = -2878733.0864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 89859.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644272.0259 EKtot = 488078.4329 EPtot = -2132350.4589 BOND = 20242.6507 ANGLE = 54389.4460 DIHED = 76160.6990 1-4 NB = 25284.8292 1-4 EEL = 341308.4455 VDWAALS = 230319.1592 EELEC = -2880055.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 89860.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644271.9549 EKtot = 488575.6599 EPtot = -2132847.6148 BOND = 20544.4999 ANGLE = 54360.0671 DIHED = 76209.0250 1-4 NB = 25260.1288 1-4 EEL = 341354.3571 VDWAALS = 230595.2506 EELEC = -2881170.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 89861.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644263.8956 EKtot = 488115.2383 EPtot = -2132379.1340 BOND = 20102.7251 ANGLE = 54583.6312 DIHED = 76299.7230 1-4 NB = 25170.4238 1-4 EEL = 341413.9230 VDWAALS = 231704.3314 EELEC = -2881653.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 89862.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644263.8929 EKtot = 488145.0739 EPtot = -2132408.9668 BOND = 20507.2497 ANGLE = 54430.0944 DIHED = 76267.6109 1-4 NB = 25205.1149 1-4 EEL = 341075.8095 VDWAALS = 229800.7897 EELEC = -2879695.6359 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 89863.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644266.6705 EKtot = 488367.9537 EPtot = -2132634.6242 BOND = 20491.0714 ANGLE = 54361.4843 DIHED = 76294.8211 1-4 NB = 25250.5654 1-4 EEL = 341315.1633 VDWAALS = 232095.1851 EELEC = -2882442.9148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 89864.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644259.4944 EKtot = 487179.3470 EPtot = -2131438.8413 BOND = 20445.3459 ANGLE = 54490.3111 DIHED = 76098.3411 1-4 NB = 25266.9171 1-4 EEL = 341378.2397 VDWAALS = 229842.7532 EELEC = -2878960.7495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 89865.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644264.7206 EKtot = 487503.2718 EPtot = -2131767.9924 BOND = 20548.9974 ANGLE = 54159.9158 DIHED = 76050.4979 1-4 NB = 25265.3263 1-4 EEL = 341456.9462 VDWAALS = 229799.7304 EELEC = -2879049.4064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 89866.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644264.6359 EKtot = 487929.6752 EPtot = -2132194.3111 BOND = 20549.9269 ANGLE = 54592.3350 DIHED = 76237.1871 1-4 NB = 25110.3362 1-4 EEL = 340903.5668 VDWAALS = 229237.0316 EELEC = -2878824.6947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 89867.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644262.8941 EKtot = 487790.7004 EPtot = -2132053.5945 BOND = 20521.6248 ANGLE = 54154.8049 DIHED = 76203.1438 1-4 NB = 25164.9109 1-4 EEL = 341457.2687 VDWAALS = 230761.1722 EELEC = -2880316.5200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 89868.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644256.5088 EKtot = 487068.7727 EPtot = -2131325.2815 BOND = 20353.1662 ANGLE = 54310.1712 DIHED = 76043.6384 1-4 NB = 25363.4137 1-4 EEL = 341315.4959 VDWAALS = 231527.2249 EELEC = -2880238.3918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 89869.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644261.1252 EKtot = 487843.3324 EPtot = -2132104.4577 BOND = 20233.8892 ANGLE = 54226.7594 DIHED = 76325.1917 1-4 NB = 25238.2324 1-4 EEL = 341024.0025 VDWAALS = 230267.7158 EELEC = -2879420.2487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 89870.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644263.3316 EKtot = 487320.2263 EPtot = -2131583.5579 BOND = 20346.1212 ANGLE = 54181.3649 DIHED = 76366.2009 1-4 NB = 25257.7653 1-4 EEL = 341184.6326 VDWAALS = 229995.9650 EELEC = -2878915.6079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5063E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 89871.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644264.7658 EKtot = 487559.0740 EPtot = -2131823.8398 BOND = 20553.6965 ANGLE = 54365.0053 DIHED = 76323.0389 1-4 NB = 25264.6991 1-4 EEL = 341328.9061 VDWAALS = 229996.7847 EELEC = -2879655.9704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 89872.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644266.7958 EKtot = 487401.0675 EPtot = -2131667.8634 BOND = 20548.0877 ANGLE = 54191.5420 DIHED = 76244.0358 1-4 NB = 25333.6728 1-4 EEL = 341388.9051 VDWAALS = 229914.3814 EELEC = -2879288.4881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 89873.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644265.1093 EKtot = 487211.6138 EPtot = -2131476.7232 BOND = 20371.9797 ANGLE = 54240.2858 DIHED = 76262.3038 1-4 NB = 25312.7472 1-4 EEL = 341245.4950 VDWAALS = 230142.5255 EELEC = -2879052.0600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 89874.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644271.5663 EKtot = 487761.5509 EPtot = -2132033.1172 BOND = 20473.9322 ANGLE = 54085.7023 DIHED = 76261.2673 1-4 NB = 25165.3472 1-4 EEL = 341214.9287 VDWAALS = 230118.7985 EELEC = -2879353.0933 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 89875.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644264.1734 EKtot = 487267.9753 EPtot = -2131532.1488 BOND = 20743.5399 ANGLE = 54328.2505 DIHED = 76231.6860 1-4 NB = 25191.1648 1-4 EEL = 341053.0388 VDWAALS = 230755.3594 EELEC = -2879835.1881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 89876.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644261.1305 EKtot = 487401.2664 EPtot = -2131662.3969 BOND = 20496.3201 ANGLE = 54603.4488 DIHED = 76272.3142 1-4 NB = 25129.8287 1-4 EEL = 341269.2852 VDWAALS = 230182.0826 EELEC = -2879615.6765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4267E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 89877.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644262.3251 EKtot = 487425.3906 EPtot = -2131687.7157 BOND = 20475.8604 ANGLE = 54051.0777 DIHED = 76122.6788 1-4 NB = 25312.2282 1-4 EEL = 341283.7892 VDWAALS = 230891.5241 EELEC = -2879824.8741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 89878.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644266.7656 EKtot = 487642.7880 EPtot = -2131909.5536 BOND = 20194.8869 ANGLE = 54142.0328 DIHED = 76190.1153 1-4 NB = 25312.6489 1-4 EEL = 341021.9189 VDWAALS = 230317.6876 EELEC = -2879088.8440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 89879.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644266.8427 EKtot = 487565.4841 EPtot = -2131832.3268 BOND = 20255.4895 ANGLE = 54231.0556 DIHED = 76187.3164 1-4 NB = 25233.1263 1-4 EEL = 341353.0914 VDWAALS = 231097.7877 EELEC = -2880190.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 89880.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644264.9497 EKtot = 487922.3776 EPtot = -2132187.3273 BOND = 20586.3621 ANGLE = 54337.8268 DIHED = 76384.0358 1-4 NB = 25217.1508 1-4 EEL = 340961.9501 VDWAALS = 231607.6129 EELEC = -2881282.2659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 89881.000 TEMP(K) = 318.39 PRESS = 0.0 Etot = -1644260.0633 EKtot = 487051.4681 EPtot = -2131311.5314 BOND = 20499.1515 ANGLE = 54159.5542 DIHED = 76139.4072 1-4 NB = 25223.9704 1-4 EEL = 341245.3399 VDWAALS = 231256.9837 EELEC = -2879835.9383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 89882.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644262.3781 EKtot = 487165.2694 EPtot = -2131427.6476 BOND = 20442.0897 ANGLE = 54268.4596 DIHED = 76054.1738 1-4 NB = 25361.3298 1-4 EEL = 341339.5009 VDWAALS = 229608.2465 EELEC = -2878501.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 89883.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644262.8295 EKtot = 487456.2575 EPtot = -2131719.0871 BOND = 20537.6834 ANGLE = 54421.2993 DIHED = 76232.4809 1-4 NB = 25262.8188 1-4 EEL = 341121.7253 VDWAALS = 231769.3514 EELEC = -2881064.4461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 89884.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644263.6698 EKtot = 487839.8901 EPtot = -2132103.5599 BOND = 20217.1794 ANGLE = 54636.3552 DIHED = 76225.3408 1-4 NB = 25277.9292 1-4 EEL = 341382.9833 VDWAALS = 230848.6040 EELEC = -2880691.9518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 89885.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644258.8342 EKtot = 487628.4068 EPtot = -2131887.2410 BOND = 20534.7276 ANGLE = 54415.0851 DIHED = 76250.0790 1-4 NB = 25272.7830 1-4 EEL = 341185.4125 VDWAALS = 230720.5911 EELEC = -2880265.9193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 89886.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644261.8016 EKtot = 488178.0991 EPtot = -2132439.9007 BOND = 20489.7958 ANGLE = 54439.9191 DIHED = 76165.4238 1-4 NB = 25274.6811 1-4 EEL = 341118.8465 VDWAALS = 231181.9782 EELEC = -2881110.5451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 89887.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644263.5062 EKtot = 487724.9155 EPtot = -2131988.4217 BOND = 20510.5178 ANGLE = 54413.5047 DIHED = 76309.2779 1-4 NB = 25214.3622 1-4 EEL = 341363.8461 VDWAALS = 230448.5944 EELEC = -2880248.5248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 89888.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644266.9342 EKtot = 487925.2159 EPtot = -2132192.1501 BOND = 20470.1106 ANGLE = 54214.7547 DIHED = 76278.6799 1-4 NB = 25214.5525 1-4 EEL = 341058.1836 VDWAALS = 230156.6391 EELEC = -2879585.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5046E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 89889.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644267.0479 EKtot = 488114.7581 EPtot = -2132381.8061 BOND = 20612.8476 ANGLE = 54123.1520 DIHED = 76193.1595 1-4 NB = 25317.8736 1-4 EEL = 341160.4369 VDWAALS = 230557.3443 EELEC = -2880346.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 89890.000 TEMP(K) = 319.43 PRESS = 0.0 Etot = -1644268.9119 EKtot = 488638.6403 EPtot = -2132907.5522 BOND = 20383.2016 ANGLE = 54649.2503 DIHED = 76080.3560 1-4 NB = 25145.7585 1-4 EEL = 341025.5567 VDWAALS = 230507.1164 EELEC = -2880698.7917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 89891.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644264.7088 EKtot = 487732.8301 EPtot = -2131997.5389 BOND = 20474.7563 ANGLE = 54364.9349 DIHED = 76215.5544 1-4 NB = 25293.7777 1-4 EEL = 341457.0327 VDWAALS = 231626.9878 EELEC = -2881430.5829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4355E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 89892.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644260.7764 EKtot = 488140.3814 EPtot = -2132401.1578 BOND = 20581.3321 ANGLE = 54362.9395 DIHED = 76151.8145 1-4 NB = 25212.9671 1-4 EEL = 341040.7622 VDWAALS = 231757.6003 EELEC = -2881508.5735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 89893.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644267.3403 EKtot = 488356.3293 EPtot = -2132623.6696 BOND = 20304.2007 ANGLE = 54195.9050 DIHED = 76067.5703 1-4 NB = 25332.5530 1-4 EEL = 341384.9418 VDWAALS = 230574.1893 EELEC = -2880483.0297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 89894.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644267.3175 EKtot = 488536.2199 EPtot = -2132803.5373 BOND = 20162.7241 ANGLE = 54298.3740 DIHED = 76179.1830 1-4 NB = 25300.6185 1-4 EEL = 341232.5496 VDWAALS = 230985.6706 EELEC = -2880962.6571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 89895.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644271.6930 EKtot = 488003.4577 EPtot = -2132275.1507 BOND = 20247.3454 ANGLE = 54036.0409 DIHED = 76237.9518 1-4 NB = 25245.1597 1-4 EEL = 341440.9838 VDWAALS = 230710.4367 EELEC = -2880193.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 89896.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644266.4152 EKtot = 487820.0212 EPtot = -2132086.4363 BOND = 20464.0868 ANGLE = 54107.3211 DIHED = 76124.0965 1-4 NB = 25225.1111 1-4 EEL = 341328.6703 VDWAALS = 230975.8827 EELEC = -2880311.6049 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 89897.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644266.8166 EKtot = 488728.7773 EPtot = -2132995.5940 BOND = 20376.9302 ANGLE = 54014.1821 DIHED = 76132.4713 1-4 NB = 25269.2405 1-4 EEL = 341340.0867 VDWAALS = 231240.5002 EELEC = -2881369.0051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 89898.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644258.4840 EKtot = 487898.0967 EPtot = -2132156.5806 BOND = 20227.2611 ANGLE = 54422.4595 DIHED = 76278.6048 1-4 NB = 25228.7415 1-4 EEL = 341175.8699 VDWAALS = 230786.3109 EELEC = -2880275.8282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4438E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 89899.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644261.6031 EKtot = 487689.4206 EPtot = -2131951.0237 BOND = 20486.4952 ANGLE = 54136.9596 DIHED = 76491.4244 1-4 NB = 25261.3876 1-4 EEL = 341149.6510 VDWAALS = 230994.3250 EELEC = -2880471.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 89900.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644259.4491 EKtot = 488130.7769 EPtot = -2132390.2260 BOND = 20519.9584 ANGLE = 54245.7713 DIHED = 76301.6969 1-4 NB = 25256.0159 1-4 EEL = 341118.2673 VDWAALS = 232384.3816 EELEC = -2882216.3173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 89900.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644268.7859 EKtot = 487861.4310 EPtot = -2132130.2169 BOND = 20483.8458 ANGLE = 54328.7431 DIHED = 76252.3969 1-4 NB = 25247.1446 1-4 EEL = 341215.8139 VDWAALS = 230661.6261 EELEC = -2880319.7873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 89900.000 TEMP(K) = 0.29 PRESS = 0.0 Etot = 4.1673 EKtot = 439.3813 EPtot = 440.6905 BOND = 126.0373 ANGLE = 179.1304 DIHED = 98.7464 1-4 NB = 67.6175 1-4 EEL = 177.5099 VDWAALS = 701.9954 EELEC = 903.0951 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.4809 Ewald error estimate: 0.1985E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10741.47 23.96 | Nonbond 31984.96 71.35 | Bond 12.25 0.03 | Angle 95.10 0.21 | Dihedral 391.13 0.87 | Shake 818.28 1.83 | RunMD 782.55 1.75 | Other 0.61 0.00 | ------------------------------ | Total 44826.33 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4153.38 9.27 | Build List 1408.65 3.14 | --------------------------------- | Total 5562.04 12.41 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16445.90 36.69 | Exclude Masked 472.51 1.05 | Other 1463.77 3.27 | --------------------------------- | Total 18382.19 41.01 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 499.46 1.11 | Grid Charges 548.47 1.22 | Scalar Sum 1981.15 4.42 | Gradient Sum 946.72 2.11 | FFT 3841.21 8.57 | --------------------------------- | Total 7817.00 17.44 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.52 0.47 | Image Reassign 14.26 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.35 0.50 | Master Setup CPU time: 5.93 seconds | Master NonSetup CPU time: 46822.45 seconds | Master Total CPU time: 46828.38 seconds 13.01 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 46960 seconds | Master Total wall time: 46967 seconds 13.05 hours