------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 03/30/2009 at 21:14:33 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod34.out | INPCRD: 116_1XCK_apo_temp350_prod33.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod34.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod34.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 = 68400.000 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) = 68401.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527021.5228 EKtot = 532193.6204 EPtot = -2059215.1432 BOND = 21969.1124 ANGLE = 58368.0414 DIHED = 77388.7294 1-4 NB = 25666.3985 1-4 EEL = 341350.3954 VDWAALS = 216872.6532 EELEC = -2800830.4735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 68402.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527022.2112 EKtot = 532819.1714 EPtot = -2059841.3826 BOND = 21902.9080 ANGLE = 58623.3310 DIHED = 77555.6719 1-4 NB = 25673.9795 1-4 EEL = 341344.0146 VDWAALS = 218258.7541 EELEC = -2803200.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5243E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 68403.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1527026.2145 EKtot = 533872.0749 EPtot = -2060898.2894 BOND = 22015.0657 ANGLE = 58415.6391 DIHED = 77403.8069 1-4 NB = 25677.5898 1-4 EEL = 341184.0480 VDWAALS = 217965.8607 EELEC = -2803560.2997 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 68404.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527027.1931 EKtot = 532208.3300 EPtot = -2059235.5231 BOND = 21894.6223 ANGLE = 58614.6101 DIHED = 77458.5358 1-4 NB = 25793.0377 1-4 EEL = 340919.3889 VDWAALS = 216649.6812 EELEC = -2800565.3992 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 68405.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527021.1562 EKtot = 533304.4937 EPtot = -2060325.6499 BOND = 22124.6509 ANGLE = 58326.3070 DIHED = 77550.5912 1-4 NB = 25623.2620 1-4 EEL = 341339.4435 VDWAALS = 218090.6770 EELEC = -2803380.5815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 68406.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527022.5198 EKtot = 532803.1449 EPtot = -2059825.6646 BOND = 22164.7955 ANGLE = 58553.5664 DIHED = 77392.3198 1-4 NB = 25495.9151 1-4 EEL = 341124.1849 VDWAALS = 218066.9240 EELEC = -2802623.3704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 68407.000 TEMP(K) = 347.87 PRESS = 0.0 Etot = -1527013.6527 EKtot = 532141.4914 EPtot = -2059155.1441 BOND = 21880.3005 ANGLE = 58611.9366 DIHED = 77561.1320 1-4 NB = 25825.6286 1-4 EEL = 341271.4424 VDWAALS = 217144.5831 EELEC = -2801450.1673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 68408.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527017.3379 EKtot = 532869.6859 EPtot = -2059887.0238 BOND = 22005.8388 ANGLE = 58403.3392 DIHED = 77491.0694 1-4 NB = 25616.7320 1-4 EEL = 341238.0435 VDWAALS = 216744.5616 EELEC = -2801386.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 68409.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527018.5645 EKtot = 533430.3220 EPtot = -2060448.8865 BOND = 22057.6837 ANGLE = 58388.0127 DIHED = 77266.1111 1-4 NB = 25601.0065 1-4 EEL = 341054.4194 VDWAALS = 217791.5243 EELEC = -2802607.6441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5092E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 68410.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527019.9244 EKtot = 532728.5807 EPtot = -2059748.5051 BOND = 21938.6538 ANGLE = 58578.6762 DIHED = 77375.7974 1-4 NB = 25736.6421 1-4 EEL = 341349.5966 VDWAALS = 216767.4350 EELEC = -2801495.3062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 68411.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527020.4945 EKtot = 532412.2292 EPtot = -2059432.7236 BOND = 21960.8446 ANGLE = 58680.7682 DIHED = 77466.6496 1-4 NB = 25772.7538 1-4 EEL = 341298.6831 VDWAALS = 217726.3779 EELEC = -2802338.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 68412.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527018.9251 EKtot = 532320.8995 EPtot = -2059339.8246 BOND = 22128.1208 ANGLE = 58630.1293 DIHED = 77529.3478 1-4 NB = 25685.0196 1-4 EEL = 340992.9585 VDWAALS = 219021.0310 EELEC = -2803326.4317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 68413.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527019.0632 EKtot = 532812.2306 EPtot = -2059831.2937 BOND = 22037.2136 ANGLE = 58985.0678 DIHED = 77276.8221 1-4 NB = 25565.7931 1-4 EEL = 341078.7314 VDWAALS = 217897.1602 EELEC = -2802672.0820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 68414.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527021.0412 EKtot = 532580.4726 EPtot = -2059601.5138 BOND = 22104.2456 ANGLE = 58611.9468 DIHED = 77420.0737 1-4 NB = 25611.4304 1-4 EEL = 341119.6513 VDWAALS = 217000.5260 EELEC = -2801469.3875 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 68415.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1527017.2084 EKtot = 531892.7683 EPtot = -2058909.9767 BOND = 21965.4124 ANGLE = 58891.0226 DIHED = 77544.6359 1-4 NB = 25495.2271 1-4 EEL = 341335.1770 VDWAALS = 216994.1357 EELEC = -2801135.5874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 68416.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527019.4528 EKtot = 532609.0636 EPtot = -2059628.5165 BOND = 21928.8365 ANGLE = 58772.0809 DIHED = 77579.6548 1-4 NB = 25690.4843 1-4 EEL = 341262.5853 VDWAALS = 216158.3323 EELEC = -2801020.4907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 68417.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527023.0904 EKtot = 532561.2259 EPtot = -2059584.3163 BOND = 22059.5446 ANGLE = 58480.2235 DIHED = 77404.3233 1-4 NB = 25539.7257 1-4 EEL = 341065.8317 VDWAALS = 216657.9495 EELEC = -2800791.9147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 68418.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527020.6095 EKtot = 532913.3540 EPtot = -2059933.9635 BOND = 22135.5018 ANGLE = 58523.7571 DIHED = 77718.7707 1-4 NB = 25664.0426 1-4 EEL = 340895.2568 VDWAALS = 217479.3480 EELEC = -2802350.6405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 68419.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527020.5755 EKtot = 533409.9276 EPtot = -2060430.5032 BOND = 22024.7982 ANGLE = 58365.4340 DIHED = 77459.0115 1-4 NB = 25685.1612 1-4 EEL = 341604.8476 VDWAALS = 217052.1099 EELEC = -2802621.8655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 68420.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527020.1419 EKtot = 532946.7498 EPtot = -2059966.8916 BOND = 22162.5132 ANGLE = 58883.4224 DIHED = 77411.6116 1-4 NB = 25639.2175 1-4 EEL = 341388.3004 VDWAALS = 217385.0290 EELEC = -2802836.9856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 68421.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1527021.9933 EKtot = 534023.7516 EPtot = -2061045.7449 BOND = 22047.1606 ANGLE = 58556.2878 DIHED = 77503.8035 1-4 NB = 25653.6817 1-4 EEL = 341222.0369 VDWAALS = 217227.7953 EELEC = -2803256.5108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 68422.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527022.2922 EKtot = 532678.2947 EPtot = -2059700.5870 BOND = 22041.5832 ANGLE = 58119.6685 DIHED = 77597.0278 1-4 NB = 25747.1105 1-4 EEL = 341276.1574 VDWAALS = 218599.4756 EELEC = -2803081.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 68423.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527015.9203 EKtot = 533028.3214 EPtot = -2060044.2416 BOND = 22283.7078 ANGLE = 58300.0759 DIHED = 77464.5654 1-4 NB = 25702.2808 1-4 EEL = 341627.3093 VDWAALS = 217601.3512 EELEC = -2803023.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 68424.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527016.0846 EKtot = 532834.7905 EPtot = -2059850.8751 BOND = 22146.3524 ANGLE = 58493.8527 DIHED = 77649.0856 1-4 NB = 25745.1151 1-4 EEL = 341143.4935 VDWAALS = 218425.5352 EELEC = -2803454.3097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 68425.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527011.8591 EKtot = 532481.1356 EPtot = -2059492.9947 BOND = 22135.0606 ANGLE = 58454.8624 DIHED = 77583.6130 1-4 NB = 25646.6533 1-4 EEL = 341144.7554 VDWAALS = 217577.4021 EELEC = -2802035.3413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 68426.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527020.3698 EKtot = 533120.3339 EPtot = -2060140.7037 BOND = 22068.9092 ANGLE = 58481.5005 DIHED = 77380.2642 1-4 NB = 25707.9223 1-4 EEL = 341341.7486 VDWAALS = 218274.5802 EELEC = -2803395.6287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 68427.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527018.6687 EKtot = 533125.2868 EPtot = -2060143.9555 BOND = 21901.5091 ANGLE = 58688.8252 DIHED = 77361.5891 1-4 NB = 25634.6521 1-4 EEL = 341221.7926 VDWAALS = 218280.2570 EELEC = -2803232.5807 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 68428.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527016.9784 EKtot = 533267.7310 EPtot = -2060284.7094 BOND = 22131.0099 ANGLE = 58283.5819 DIHED = 77527.9587 1-4 NB = 25708.7056 1-4 EEL = 341392.0631 VDWAALS = 216986.7817 EELEC = -2802314.8104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 68429.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527021.6009 EKtot = 532909.9912 EPtot = -2059931.5921 BOND = 22046.3061 ANGLE = 58608.3191 DIHED = 77432.2591 1-4 NB = 25584.2754 1-4 EEL = 341363.4330 VDWAALS = 217324.6881 EELEC = -2802290.8729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 68430.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527018.6228 EKtot = 532350.8954 EPtot = -2059369.5181 BOND = 22038.3958 ANGLE = 58369.6869 DIHED = 77694.1092 1-4 NB = 25703.4237 1-4 EEL = 341261.5909 VDWAALS = 216683.9879 EELEC = -2801120.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 68431.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527015.1592 EKtot = 532370.6154 EPtot = -2059385.7745 BOND = 22146.1892 ANGLE = 58649.3172 DIHED = 77468.6948 1-4 NB = 25757.2578 1-4 EEL = 341169.5579 VDWAALS = 216727.5488 EELEC = -2801304.3402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 68432.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527020.8270 EKtot = 533092.8443 EPtot = -2060113.6713 BOND = 22244.5401 ANGLE = 58487.6939 DIHED = 77535.1342 1-4 NB = 25665.4487 1-4 EEL = 341404.2465 VDWAALS = 217347.1599 EELEC = -2802797.8946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 68433.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1527020.3751 EKtot = 533927.5731 EPtot = -2060947.9482 BOND = 21947.0665 ANGLE = 58296.8414 DIHED = 77340.0421 1-4 NB = 25761.1558 1-4 EEL = 341431.3261 VDWAALS = 217452.1847 EELEC = -2803176.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 68434.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527019.9382 EKtot = 532310.3191 EPtot = -2059330.2573 BOND = 22095.9227 ANGLE = 58239.5982 DIHED = 77460.7881 1-4 NB = 25662.4757 1-4 EEL = 341368.9207 VDWAALS = 216975.6158 EELEC = -2801133.5784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 68435.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527020.1648 EKtot = 532422.0957 EPtot = -2059442.2605 BOND = 22035.4651 ANGLE = 58337.5366 DIHED = 77537.7135 1-4 NB = 25552.0582 1-4 EEL = 341269.8227 VDWAALS = 217871.1261 EELEC = -2802045.9828 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 68436.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527017.4299 EKtot = 532721.5884 EPtot = -2059739.0182 BOND = 22178.6754 ANGLE = 58394.6435 DIHED = 77354.4114 1-4 NB = 25597.5100 1-4 EEL = 341064.8936 VDWAALS = 218650.9845 EELEC = -2802980.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 68437.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527022.8378 EKtot = 532307.8126 EPtot = -2059330.6504 BOND = 22313.4265 ANGLE = 58626.9101 DIHED = 77454.4858 1-4 NB = 25647.5708 1-4 EEL = 341187.9305 VDWAALS = 217161.5858 EELEC = -2801722.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 68438.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527020.5550 EKtot = 532775.9214 EPtot = -2059796.4763 BOND = 22014.4008 ANGLE = 58314.5362 DIHED = 77434.5729 1-4 NB = 25654.8724 1-4 EEL = 341388.9987 VDWAALS = 216803.1003 EELEC = -2801406.9577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 68439.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527017.0006 EKtot = 532374.2201 EPtot = -2059391.2207 BOND = 21942.5940 ANGLE = 58639.6397 DIHED = 77478.3565 1-4 NB = 25637.8404 1-4 EEL = 341300.9499 VDWAALS = 216868.6521 EELEC = -2801259.2535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 68440.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527016.6351 EKtot = 533719.5722 EPtot = -2060736.2073 BOND = 22094.2631 ANGLE = 58401.6992 DIHED = 77514.3468 1-4 NB = 25715.6661 1-4 EEL = 341397.9312 VDWAALS = 218802.2937 EELEC = -2804662.4073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 68441.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527021.5377 EKtot = 533084.2556 EPtot = -2060105.7932 BOND = 22404.8050 ANGLE = 58180.8607 DIHED = 77447.8705 1-4 NB = 25703.3740 1-4 EEL = 341277.9767 VDWAALS = 218862.5221 EELEC = -2803983.2022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 68442.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1527016.4964 EKtot = 531916.0869 EPtot = -2058932.5833 BOND = 22140.3966 ANGLE = 58506.7801 DIHED = 77556.8359 1-4 NB = 25678.7702 1-4 EEL = 341237.2466 VDWAALS = 216636.0743 EELEC = -2800688.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 68443.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527012.6530 EKtot = 532550.3413 EPtot = -2059562.9943 BOND = 22031.6821 ANGLE = 58497.3946 DIHED = 77481.1203 1-4 NB = 25667.9585 1-4 EEL = 341381.5039 VDWAALS = 217900.2257 EELEC = -2802522.8794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 68444.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527017.7461 EKtot = 532783.6716 EPtot = -2059801.4177 BOND = 22104.9679 ANGLE = 58339.9558 DIHED = 77286.3183 1-4 NB = 25614.6682 1-4 EEL = 341511.8183 VDWAALS = 218088.8328 EELEC = -2802747.9791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5002E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 68445.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527019.0681 EKtot = 532548.6185 EPtot = -2059567.6866 BOND = 21912.4353 ANGLE = 58327.2470 DIHED = 77362.7373 1-4 NB = 25622.9544 1-4 EEL = 341479.4848 VDWAALS = 216329.9559 EELEC = -2800602.5014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 68446.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527018.3696 EKtot = 532423.9927 EPtot = -2059442.3622 BOND = 22194.0626 ANGLE = 58343.8542 DIHED = 77547.9891 1-4 NB = 25621.4433 1-4 EEL = 341252.9637 VDWAALS = 217420.8112 EELEC = -2801823.4864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 68447.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527024.7915 EKtot = 532477.7223 EPtot = -2059502.5138 BOND = 21964.6612 ANGLE = 58305.0633 DIHED = 77541.7449 1-4 NB = 25702.7041 1-4 EEL = 341367.6027 VDWAALS = 217047.7629 EELEC = -2801432.0529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 68448.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527019.5224 EKtot = 532933.8000 EPtot = -2059953.3224 BOND = 21824.0142 ANGLE = 58490.9907 DIHED = 77593.9953 1-4 NB = 25687.0587 1-4 EEL = 341529.1063 VDWAALS = 217116.2251 EELEC = -2802194.7128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 68449.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527019.9768 EKtot = 532800.8353 EPtot = -2059820.8121 BOND = 22096.1109 ANGLE = 58125.5872 DIHED = 77457.3073 1-4 NB = 25679.6627 1-4 EEL = 341661.1360 VDWAALS = 216834.6360 EELEC = -2801675.2522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 68450.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527018.9844 EKtot = 532342.6136 EPtot = -2059361.5981 BOND = 22061.7928 ANGLE = 58402.4328 DIHED = 77405.8483 1-4 NB = 25603.5033 1-4 EEL = 340981.0696 VDWAALS = 217695.1301 EELEC = -2801511.3749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 68451.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527022.6865 EKtot = 533211.1407 EPtot = -2060233.8272 BOND = 21907.8280 ANGLE = 58458.3947 DIHED = 77523.2669 1-4 NB = 25651.5867 1-4 EEL = 341291.4852 VDWAALS = 219023.4767 EELEC = -2804089.8654 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 68452.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527016.4625 EKtot = 532302.0944 EPtot = -2059318.5569 BOND = 22026.8572 ANGLE = 58323.6905 DIHED = 77599.4202 1-4 NB = 25578.6054 1-4 EEL = 341109.3868 VDWAALS = 216396.8886 EELEC = -2800353.4056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 68453.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527013.5827 EKtot = 532310.6571 EPtot = -2059324.2399 BOND = 22149.4887 ANGLE = 58220.7752 DIHED = 77490.6870 1-4 NB = 25634.9142 1-4 EEL = 341525.3838 VDWAALS = 217572.8283 EELEC = -2801918.3172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 68454.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527011.5090 EKtot = 532626.5458 EPtot = -2059638.0548 BOND = 21995.7440 ANGLE = 58477.8189 DIHED = 77445.9391 1-4 NB = 25699.0906 1-4 EEL = 341065.3218 VDWAALS = 218021.8308 EELEC = -2802343.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 68455.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527015.7123 EKtot = 532558.0333 EPtot = -2059573.7456 BOND = 21933.3837 ANGLE = 58315.6507 DIHED = 77515.3038 1-4 NB = 25596.9206 1-4 EEL = 341486.3769 VDWAALS = 216821.2256 EELEC = -2801242.6068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 68456.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527020.3035 EKtot = 532569.4549 EPtot = -2059589.7584 BOND = 21704.2024 ANGLE = 58440.0331 DIHED = 77364.6736 1-4 NB = 25689.9290 1-4 EEL = 341362.7492 VDWAALS = 217989.6796 EELEC = -2802141.0253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 68457.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527016.4276 EKtot = 532278.3287 EPtot = -2059294.7563 BOND = 22229.3597 ANGLE = 58517.1297 DIHED = 77475.1662 1-4 NB = 25558.8561 1-4 EEL = 341276.1209 VDWAALS = 216323.8876 EELEC = -2800675.2763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 68458.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527025.3101 EKtot = 532913.4261 EPtot = -2059938.7362 BOND = 22001.6602 ANGLE = 58450.4494 DIHED = 77518.6522 1-4 NB = 25557.5597 1-4 EEL = 341021.0736 VDWAALS = 216145.0340 EELEC = -2800633.1653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 68459.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527020.2047 EKtot = 532258.7732 EPtot = -2059278.9779 BOND = 22159.3052 ANGLE = 58460.8890 DIHED = 77473.5390 1-4 NB = 25665.2419 1-4 EEL = 341430.6757 VDWAALS = 216307.8339 EELEC = -2800776.4626 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 68460.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527023.9058 EKtot = 533350.7698 EPtot = -2060374.6756 BOND = 22014.2959 ANGLE = 58205.9359 DIHED = 77488.7453 1-4 NB = 25652.3696 1-4 EEL = 341038.7202 VDWAALS = 218261.0475 EELEC = -2803035.7900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 68461.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527017.7840 EKtot = 532417.6432 EPtot = -2059435.4272 BOND = 22353.8498 ANGLE = 58490.1402 DIHED = 77435.0318 1-4 NB = 25557.2029 1-4 EEL = 341456.3806 VDWAALS = 216255.6123 EELEC = -2800983.6448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4617E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 68462.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527024.7605 EKtot = 533182.5978 EPtot = -2060207.3583 BOND = 21925.0893 ANGLE = 58579.7451 DIHED = 77526.6233 1-4 NB = 25793.4684 1-4 EEL = 341376.2449 VDWAALS = 216294.5560 EELEC = -2801703.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5273E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 68463.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527016.3361 EKtot = 532623.2909 EPtot = -2059639.6270 BOND = 22541.2381 ANGLE = 58644.8940 DIHED = 77447.7275 1-4 NB = 25611.4491 1-4 EEL = 341352.5490 VDWAALS = 216554.2816 EELEC = -2801791.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 68464.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527021.9965 EKtot = 532534.8623 EPtot = -2059556.8588 BOND = 22143.1457 ANGLE = 58448.3727 DIHED = 77401.7302 1-4 NB = 25691.4940 1-4 EEL = 341481.9412 VDWAALS = 217498.2972 EELEC = -2802221.8399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 68465.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527019.0734 EKtot = 533459.0795 EPtot = -2060478.1529 BOND = 22083.2879 ANGLE = 58760.2769 DIHED = 77457.2072 1-4 NB = 25696.9730 1-4 EEL = 341250.6825 VDWAALS = 217078.1670 EELEC = -2802804.7474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 68466.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527016.6250 EKtot = 532483.0015 EPtot = -2059499.6265 BOND = 22052.8433 ANGLE = 58598.5444 DIHED = 77480.0266 1-4 NB = 25559.7549 1-4 EEL = 341364.7238 VDWAALS = 216690.9239 EELEC = -2801246.4433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 68467.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527022.6854 EKtot = 533062.5490 EPtot = -2060085.2344 BOND = 22100.2665 ANGLE = 58367.5037 DIHED = 77455.7958 1-4 NB = 25617.0580 1-4 EEL = 341220.4852 VDWAALS = 216664.8515 EELEC = -2801511.1951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 68468.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527020.4800 EKtot = 532428.8550 EPtot = -2059449.3350 BOND = 21905.2522 ANGLE = 58566.8360 DIHED = 77238.8402 1-4 NB = 25673.1885 1-4 EEL = 341615.5416 VDWAALS = 218175.2648 EELEC = -2802624.2583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 68469.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527020.0488 EKtot = 533224.2591 EPtot = -2060244.3078 BOND = 22093.8352 ANGLE = 58440.8988 DIHED = 77420.8547 1-4 NB = 25583.4776 1-4 EEL = 341144.0008 VDWAALS = 217843.3856 EELEC = -2802770.7605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 68470.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527014.6550 EKtot = 532815.8025 EPtot = -2059830.4575 BOND = 22023.3599 ANGLE = 58944.4512 DIHED = 77311.0654 1-4 NB = 25540.6931 1-4 EEL = 341364.4215 VDWAALS = 217324.4263 EELEC = -2802338.8749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 68471.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527015.5143 EKtot = 532948.9825 EPtot = -2059964.4968 BOND = 22064.6780 ANGLE = 58801.0971 DIHED = 77623.7866 1-4 NB = 25525.3586 1-4 EEL = 341111.1309 VDWAALS = 218825.9335 EELEC = -2803916.4815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 68472.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527017.7495 EKtot = 533185.5186 EPtot = -2060203.2682 BOND = 22288.2576 ANGLE = 58416.1765 DIHED = 77496.0198 1-4 NB = 25595.0779 1-4 EEL = 341404.0376 VDWAALS = 217353.3990 EELEC = -2802756.2365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 68473.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527019.5793 EKtot = 532724.0257 EPtot = -2059743.6050 BOND = 22027.6952 ANGLE = 58822.9157 DIHED = 77495.1267 1-4 NB = 25753.2576 1-4 EEL = 341372.3951 VDWAALS = 216886.2668 EELEC = -2802101.2622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 68474.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527018.6550 EKtot = 533319.5687 EPtot = -2060338.2236 BOND = 22218.2754 ANGLE = 58480.6892 DIHED = 77489.5235 1-4 NB = 25555.0920 1-4 EEL = 341316.0244 VDWAALS = 216644.5028 EELEC = -2802042.3310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 68475.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527017.8656 EKtot = 533292.5206 EPtot = -2060310.3862 BOND = 22244.7857 ANGLE = 58572.1863 DIHED = 77395.0502 1-4 NB = 25582.1029 1-4 EEL = 341138.0002 VDWAALS = 217103.6928 EELEC = -2802346.2043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 68476.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527023.5360 EKtot = 533068.3503 EPtot = -2060091.8862 BOND = 22073.7172 ANGLE = 58326.1534 DIHED = 77593.9023 1-4 NB = 25576.2588 1-4 EEL = 341059.7886 VDWAALS = 217576.1826 EELEC = -2802297.8890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 68477.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527021.8799 EKtot = 532534.6281 EPtot = -2059556.5080 BOND = 22103.9670 ANGLE = 58186.1065 DIHED = 77350.1920 1-4 NB = 25641.6455 1-4 EEL = 341222.3141 VDWAALS = 217523.7142 EELEC = -2801584.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 68478.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527018.2482 EKtot = 532775.1900 EPtot = -2059793.4382 BOND = 21989.3555 ANGLE = 58337.7810 DIHED = 77362.4673 1-4 NB = 25634.0181 1-4 EEL = 341292.9211 VDWAALS = 217303.8880 EELEC = -2801713.8692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4394E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 68479.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527017.4815 EKtot = 532677.6902 EPtot = -2059695.1717 BOND = 22100.9786 ANGLE = 58556.5172 DIHED = 77452.6998 1-4 NB = 25691.7694 1-4 EEL = 341506.4959 VDWAALS = 217654.0046 EELEC = -2802657.6371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 68480.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527012.3787 EKtot = 532966.1155 EPtot = -2059978.4942 BOND = 22163.1882 ANGLE = 58404.2659 DIHED = 77532.2939 1-4 NB = 25678.7809 1-4 EEL = 341354.0138 VDWAALS = 217340.2104 EELEC = -2802451.2473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 68481.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527015.9056 EKtot = 533070.8978 EPtot = -2060086.8034 BOND = 21883.9774 ANGLE = 58402.0971 DIHED = 77538.5881 1-4 NB = 25682.7242 1-4 EEL = 341375.8588 VDWAALS = 216969.8514 EELEC = -2801939.9005 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 68482.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527017.6101 EKtot = 533000.8161 EPtot = -2060018.4262 BOND = 22005.2905 ANGLE = 58467.0761 DIHED = 77472.7392 1-4 NB = 25686.1435 1-4 EEL = 341282.0515 VDWAALS = 217646.9104 EELEC = -2802578.6374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 68483.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1527016.0391 EKtot = 531919.6911 EPtot = -2058935.7302 BOND = 21898.1719 ANGLE = 58697.3604 DIHED = 77342.6185 1-4 NB = 25766.0332 1-4 EEL = 341465.4814 VDWAALS = 217121.9953 EELEC = -2801227.3909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 68484.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527014.0750 EKtot = 532536.7716 EPtot = -2059550.8465 BOND = 22020.0575 ANGLE = 58357.6190 DIHED = 77459.4208 1-4 NB = 25700.9032 1-4 EEL = 341487.6544 VDWAALS = 216998.4180 EELEC = -2801574.9193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4522E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 68485.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527013.9043 EKtot = 532181.3123 EPtot = -2059195.2166 BOND = 22089.9837 ANGLE = 58406.0434 DIHED = 77556.6429 1-4 NB = 25591.3652 1-4 EEL = 341031.9240 VDWAALS = 217067.8666 EELEC = -2800939.0424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 68486.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527015.2277 EKtot = 532843.0274 EPtot = -2059858.2551 BOND = 22070.3956 ANGLE = 58795.4248 DIHED = 77580.5833 1-4 NB = 25728.9126 1-4 EEL = 341124.8735 VDWAALS = 217627.0705 EELEC = -2802785.5154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 68487.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527017.3665 EKtot = 532880.8137 EPtot = -2059898.1802 BOND = 22094.3166 ANGLE = 58542.9714 DIHED = 77594.7386 1-4 NB = 25641.0756 1-4 EEL = 341561.9830 VDWAALS = 218091.0363 EELEC = -2803424.3017 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 68488.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527021.2569 EKtot = 533222.9119 EPtot = -2060244.1688 BOND = 21932.2946 ANGLE = 58301.5304 DIHED = 77629.5727 1-4 NB = 25715.6070 1-4 EEL = 341443.9455 VDWAALS = 216826.5338 EELEC = -2802093.6528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5014E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 68489.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527021.8248 EKtot = 532813.6577 EPtot = -2059835.4825 BOND = 22076.3929 ANGLE = 58882.9974 DIHED = 77672.3280 1-4 NB = 25618.6090 1-4 EEL = 341241.8694 VDWAALS = 217308.5178 EELEC = -2802636.1970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 68490.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527025.3574 EKtot = 532672.3123 EPtot = -2059697.6697 BOND = 22069.0322 ANGLE = 58231.1375 DIHED = 77626.3049 1-4 NB = 25655.1840 1-4 EEL = 341218.1921 VDWAALS = 217503.6979 EELEC = -2802001.2182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 68491.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527022.0103 EKtot = 533172.9340 EPtot = -2060194.9443 BOND = 22361.2086 ANGLE = 58705.5671 DIHED = 77465.1327 1-4 NB = 25493.3294 1-4 EEL = 341177.8229 VDWAALS = 218161.2934 EELEC = -2803559.2984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 68492.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527022.0700 EKtot = 532999.9770 EPtot = -2060022.0470 BOND = 22098.9386 ANGLE = 58615.0630 DIHED = 77499.1103 1-4 NB = 25627.2521 1-4 EEL = 341372.8865 VDWAALS = 217524.5446 EELEC = -2802759.8422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 68493.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527022.5286 EKtot = 532847.6052 EPtot = -2059870.1337 BOND = 21912.4275 ANGLE = 58508.6723 DIHED = 77490.5261 1-4 NB = 25773.2036 1-4 EEL = 341514.4620 VDWAALS = 216615.1805 EELEC = -2801684.6057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 68494.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527020.6080 EKtot = 533340.1011 EPtot = -2060360.7091 BOND = 21908.3502 ANGLE = 58737.8218 DIHED = 77456.8543 1-4 NB = 25556.3939 1-4 EEL = 341511.5725 VDWAALS = 217635.5491 EELEC = -2803167.2509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 68495.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527016.8942 EKtot = 533134.0531 EPtot = -2060150.9473 BOND = 22055.0286 ANGLE = 58664.2292 DIHED = 77426.7095 1-4 NB = 25616.8038 1-4 EEL = 341099.6456 VDWAALS = 218031.9604 EELEC = -2803045.3245 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 68496.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527017.3345 EKtot = 533098.1071 EPtot = -2060115.4416 BOND = 21951.3034 ANGLE = 58462.3125 DIHED = 77572.0898 1-4 NB = 25790.3297 1-4 EEL = 341416.0613 VDWAALS = 217061.2377 EELEC = -2802368.7761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 68497.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527022.7645 EKtot = 533427.7581 EPtot = -2060450.5226 BOND = 22024.4294 ANGLE = 58262.5404 DIHED = 77401.3935 1-4 NB = 25739.4912 1-4 EEL = 341458.0002 VDWAALS = 218357.8074 EELEC = -2803694.1847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 68498.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527017.1348 EKtot = 532787.7093 EPtot = -2059804.8440 BOND = 22132.1847 ANGLE = 58360.2873 DIHED = 77621.7977 1-4 NB = 25737.3210 1-4 EEL = 341208.0955 VDWAALS = 217171.0809 EELEC = -2802035.6111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 68499.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527012.4227 EKtot = 532322.1951 EPtot = -2059334.6178 BOND = 21974.9936 ANGLE = 58603.0604 DIHED = 77564.5594 1-4 NB = 25699.4687 1-4 EEL = 341329.5259 VDWAALS = 218507.4644 EELEC = -2803013.6901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 68500.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527016.0099 EKtot = 533056.1748 EPtot = -2060072.1847 BOND = 22113.1892 ANGLE = 58354.2256 DIHED = 77406.4479 1-4 NB = 25719.0681 1-4 EEL = 341588.4912 VDWAALS = 216807.4801 EELEC = -2802061.0868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 68501.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527016.1695 EKtot = 532000.1854 EPtot = -2059016.3549 BOND = 22170.0837 ANGLE = 58232.5863 DIHED = 77517.5372 1-4 NB = 25701.1091 1-4 EEL = 341500.0783 VDWAALS = 217154.3360 EELEC = -2801292.0856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 68502.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527020.4944 EKtot = 532845.5645 EPtot = -2059866.0590 BOND = 22123.3116 ANGLE = 58859.3472 DIHED = 77378.7010 1-4 NB = 25675.6607 1-4 EEL = 341197.2544 VDWAALS = 216089.8071 EELEC = -2801190.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 68503.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527018.6779 EKtot = 532890.6832 EPtot = -2059909.3610 BOND = 22061.2995 ANGLE = 58504.4147 DIHED = 77507.9934 1-4 NB = 25700.6070 1-4 EEL = 341220.7631 VDWAALS = 217808.6022 EELEC = -2802713.0409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 68504.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527020.6026 EKtot = 532492.0955 EPtot = -2059512.6981 BOND = 22065.1143 ANGLE = 58461.2204 DIHED = 77509.6516 1-4 NB = 25729.3140 1-4 EEL = 341351.7500 VDWAALS = 216477.4068 EELEC = -2801107.1552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 68505.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1527015.5997 EKtot = 531764.2763 EPtot = -2058779.8760 BOND = 21973.1693 ANGLE = 58506.1528 DIHED = 77498.3994 1-4 NB = 25635.1217 1-4 EEL = 341330.1148 VDWAALS = 218030.2212 EELEC = -2801753.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 68506.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527014.4245 EKtot = 532368.1110 EPtot = -2059382.5355 BOND = 21961.6114 ANGLE = 58381.7333 DIHED = 77437.0401 1-4 NB = 25782.8063 1-4 EEL = 341545.8286 VDWAALS = 217576.8521 EELEC = -2802068.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 68507.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527012.9035 EKtot = 532878.2512 EPtot = -2059891.1547 BOND = 21994.0331 ANGLE = 58347.9684 DIHED = 77389.4887 1-4 NB = 25653.8925 1-4 EEL = 341167.1844 VDWAALS = 217627.7650 EELEC = -2802071.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 68508.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527018.0093 EKtot = 533274.5338 EPtot = -2060292.5431 BOND = 22157.6192 ANGLE = 58417.2615 DIHED = 77411.8645 1-4 NB = 25580.9167 1-4 EEL = 341156.0725 VDWAALS = 217734.3306 EELEC = -2802750.6080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 68509.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527019.6123 EKtot = 532887.9793 EPtot = -2059907.5916 BOND = 22152.3051 ANGLE = 58213.8429 DIHED = 77570.0565 1-4 NB = 25532.2635 1-4 EEL = 341256.3598 VDWAALS = 217255.5790 EELEC = -2801887.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 68510.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527018.1243 EKtot = 533041.8505 EPtot = -2060059.9748 BOND = 22091.0892 ANGLE = 58366.0204 DIHED = 77515.1293 1-4 NB = 25602.2868 1-4 EEL = 341217.8257 VDWAALS = 217119.8192 EELEC = -2801972.1455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 68511.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527020.7231 EKtot = 532857.6900 EPtot = -2059878.4132 BOND = 22215.9814 ANGLE = 58394.2083 DIHED = 77363.9300 1-4 NB = 25703.8148 1-4 EEL = 341378.4953 VDWAALS = 218184.4726 EELEC = -2803119.3156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 68512.000 TEMP(K) = 347.47 PRESS = 0.0 Etot = -1527018.6710 EKtot = 531538.5609 EPtot = -2058557.2319 BOND = 21992.8324 ANGLE = 58464.4715 DIHED = 77541.8747 1-4 NB = 25680.2563 1-4 EEL = 341214.1163 VDWAALS = 216086.8917 EELEC = -2799537.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 68513.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527021.4932 EKtot = 533394.6204 EPtot = -2060416.1136 BOND = 22028.2588 ANGLE = 58383.9164 DIHED = 77317.2883 1-4 NB = 25707.4419 1-4 EEL = 341275.0508 VDWAALS = 216709.8020 EELEC = -2801837.8720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 68514.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527020.1223 EKtot = 532808.2341 EPtot = -2059828.3565 BOND = 22271.8425 ANGLE = 58298.8866 DIHED = 77527.5326 1-4 NB = 25541.6967 1-4 EEL = 341093.9943 VDWAALS = 216950.8220 EELEC = -2801513.1312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 68515.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527022.5462 EKtot = 532519.5445 EPtot = -2059542.0907 BOND = 21842.9184 ANGLE = 58323.5809 DIHED = 77443.2296 1-4 NB = 25782.7324 1-4 EEL = 341439.2210 VDWAALS = 216550.7963 EELEC = -2800924.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4488E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 68516.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527016.7912 EKtot = 532945.7995 EPtot = -2059962.5907 BOND = 22046.6115 ANGLE = 58300.7109 DIHED = 77350.6184 1-4 NB = 25512.1498 1-4 EEL = 341462.5525 VDWAALS = 215886.3514 EELEC = -2800521.5853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 68517.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527015.5277 EKtot = 532190.1362 EPtot = -2059205.6639 BOND = 22012.0061 ANGLE = 58279.2364 DIHED = 77567.8282 1-4 NB = 25664.7535 1-4 EEL = 341244.1506 VDWAALS = 215838.6115 EELEC = -2799812.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 68518.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527017.0297 EKtot = 532921.1494 EPtot = -2059938.1791 BOND = 21982.8513 ANGLE = 58512.9282 DIHED = 77433.1449 1-4 NB = 25624.3337 1-4 EEL = 341074.1433 VDWAALS = 216933.1551 EELEC = -2801498.7358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5043E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 68519.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527014.6125 EKtot = 532949.1453 EPtot = -2059963.7578 BOND = 22096.0421 ANGLE = 58683.5421 DIHED = 77180.1857 1-4 NB = 25580.1220 1-4 EEL = 341443.5246 VDWAALS = 217511.2659 EELEC = -2802458.4402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 68520.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527019.8889 EKtot = 533418.4042 EPtot = -2060438.2930 BOND = 22070.8297 ANGLE = 58075.0254 DIHED = 77263.9116 1-4 NB = 25579.0994 1-4 EEL = 341156.9620 VDWAALS = 217625.5622 EELEC = -2802209.6834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 68521.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1527020.4741 EKtot = 532007.0957 EPtot = -2059027.5698 BOND = 22051.7645 ANGLE = 58244.1557 DIHED = 77480.5292 1-4 NB = 25748.8333 1-4 EEL = 341341.4503 VDWAALS = 217500.8157 EELEC = -2801395.1186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 68522.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527021.6502 EKtot = 532911.9327 EPtot = -2059933.5829 BOND = 21951.3022 ANGLE = 58634.9279 DIHED = 77352.4901 1-4 NB = 25514.1229 1-4 EEL = 341251.5349 VDWAALS = 217300.8007 EELEC = -2801938.7616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 68523.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527017.6383 EKtot = 532825.1818 EPtot = -2059842.8201 BOND = 22094.1807 ANGLE = 58454.9275 DIHED = 77514.9545 1-4 NB = 25648.7833 1-4 EEL = 341037.0569 VDWAALS = 216635.5159 EELEC = -2801228.2389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 68524.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527017.5968 EKtot = 532455.8024 EPtot = -2059473.3992 BOND = 22127.7924 ANGLE = 58345.0578 DIHED = 77297.7132 1-4 NB = 25569.3570 1-4 EEL = 341435.2064 VDWAALS = 216762.5565 EELEC = -2801011.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5246E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 68525.000 TEMP(K) = 347.59 PRESS = 0.0 Etot = -1527018.1677 EKtot = 531720.3680 EPtot = -2058738.5358 BOND = 21885.2920 ANGLE = 58287.0088 DIHED = 77506.2461 1-4 NB = 25664.7050 1-4 EEL = 341268.9843 VDWAALS = 216212.1980 EELEC = -2799562.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 68526.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1527028.3351 EKtot = 533645.9474 EPtot = -2060674.2825 BOND = 21981.4296 ANGLE = 58359.9949 DIHED = 77286.4610 1-4 NB = 25536.7459 1-4 EEL = 341282.4515 VDWAALS = 216764.6718 EELEC = -2801886.0371 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 68527.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527023.3824 EKtot = 533336.8791 EPtot = -2060360.2615 BOND = 21893.3419 ANGLE = 58409.2163 DIHED = 77467.9728 1-4 NB = 25738.6067 1-4 EEL = 341290.7567 VDWAALS = 218020.6102 EELEC = -2803180.7661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5142E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 68528.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527019.6033 EKtot = 532504.3271 EPtot = -2059523.9304 BOND = 21783.7533 ANGLE = 58605.1436 DIHED = 77662.5810 1-4 NB = 25850.2490 1-4 EEL = 341248.4984 VDWAALS = 217253.9110 EELEC = -2801928.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 68529.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527018.3457 EKtot = 532932.4582 EPtot = -2059950.8039 BOND = 22130.4724 ANGLE = 58145.8593 DIHED = 77417.6886 1-4 NB = 25661.4963 1-4 EEL = 341305.0473 VDWAALS = 215892.7158 EELEC = -2800504.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 68530.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527023.2183 EKtot = 533411.0658 EPtot = -2060434.2841 BOND = 21859.6419 ANGLE = 58345.5900 DIHED = 77568.1771 1-4 NB = 25515.3105 1-4 EEL = 341096.2988 VDWAALS = 217419.8544 EELEC = -2802239.1567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4600E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 68531.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527016.0871 EKtot = 532606.8301 EPtot = -2059622.9172 BOND = 21961.3639 ANGLE = 58764.3117 DIHED = 77414.9768 1-4 NB = 25660.4303 1-4 EEL = 341361.0185 VDWAALS = 218657.0476 EELEC = -2803442.0659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 68532.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527018.4631 EKtot = 532685.1204 EPtot = -2059703.5835 BOND = 22063.7789 ANGLE = 58328.7365 DIHED = 77572.1857 1-4 NB = 25657.6404 1-4 EEL = 341027.5690 VDWAALS = 216505.0963 EELEC = -2800858.5903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 68533.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527024.6189 EKtot = 532640.8904 EPtot = -2059665.5093 BOND = 21842.8193 ANGLE = 58251.9888 DIHED = 77345.1346 1-4 NB = 25640.8032 1-4 EEL = 341181.7518 VDWAALS = 218693.1902 EELEC = -2802621.1972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 68534.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527015.6876 EKtot = 532794.0464 EPtot = -2059809.7340 BOND = 22129.5848 ANGLE = 58244.5978 DIHED = 77629.8150 1-4 NB = 25680.6433 1-4 EEL = 341302.4406 VDWAALS = 217131.5708 EELEC = -2801928.3863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 68535.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527015.5630 EKtot = 532407.1249 EPtot = -2059422.6879 BOND = 22085.5094 ANGLE = 58198.1628 DIHED = 77454.3880 1-4 NB = 25625.9482 1-4 EEL = 341210.7457 VDWAALS = 216987.8984 EELEC = -2800985.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 68536.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527021.8392 EKtot = 533458.8620 EPtot = -2060480.7012 BOND = 22097.1684 ANGLE = 58487.2975 DIHED = 77492.1998 1-4 NB = 25573.2138 1-4 EEL = 341145.5442 VDWAALS = 217198.5639 EELEC = -2802474.6890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 68537.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527025.4887 EKtot = 532907.8087 EPtot = -2059933.2974 BOND = 21887.0814 ANGLE = 57760.6301 DIHED = 77684.4213 1-4 NB = 25726.5687 1-4 EEL = 341315.2733 VDWAALS = 216506.6008 EELEC = -2800813.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 68538.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527015.7123 EKtot = 532192.7049 EPtot = -2059208.4172 BOND = 22032.0357 ANGLE = 58250.0591 DIHED = 77465.0913 1-4 NB = 25561.9129 1-4 EEL = 341216.7495 VDWAALS = 216564.6015 EELEC = -2800298.8673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 68539.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527015.8424 EKtot = 533131.2420 EPtot = -2060147.0844 BOND = 21993.7084 ANGLE = 58506.4290 DIHED = 77525.5747 1-4 NB = 25635.3362 1-4 EEL = 341080.3705 VDWAALS = 217133.9074 EELEC = -2802022.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 68540.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527019.6858 EKtot = 532610.8911 EPtot = -2059630.5769 BOND = 21891.1043 ANGLE = 58571.1292 DIHED = 77602.0604 1-4 NB = 25526.0015 1-4 EEL = 341298.9674 VDWAALS = 216458.4776 EELEC = -2800978.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4456E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 68541.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527018.2875 EKtot = 533108.9840 EPtot = -2060127.2715 BOND = 22217.4409 ANGLE = 58517.0616 DIHED = 77424.7451 1-4 NB = 25605.6752 1-4 EEL = 341318.0205 VDWAALS = 217262.6847 EELEC = -2802472.8995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 68542.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527014.8488 EKtot = 532197.0694 EPtot = -2059211.9182 BOND = 22009.5035 ANGLE = 58653.6868 DIHED = 77415.7452 1-4 NB = 25739.1491 1-4 EEL = 341300.6345 VDWAALS = 216948.7051 EELEC = -2801279.3423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 68543.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1527020.0768 EKtot = 531968.0286 EPtot = -2058988.1055 BOND = 22082.4840 ANGLE = 58364.8106 DIHED = 77379.5483 1-4 NB = 25764.7896 1-4 EEL = 341205.5546 VDWAALS = 217038.4013 EELEC = -2800823.6940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 68544.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527025.9784 EKtot = 533579.5479 EPtot = -2060605.5264 BOND = 21898.2160 ANGLE = 58181.0570 DIHED = 77322.3968 1-4 NB = 25759.3597 1-4 EEL = 341409.5362 VDWAALS = 218401.7347 EELEC = -2803577.8268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5176E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 68545.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527015.3342 EKtot = 532806.6876 EPtot = -2059822.0217 BOND = 22041.2409 ANGLE = 58631.0611 DIHED = 77267.9443 1-4 NB = 25703.5843 1-4 EEL = 341270.0532 VDWAALS = 217346.4461 EELEC = -2802082.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 68546.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527018.1759 EKtot = 532717.5324 EPtot = -2059735.7083 BOND = 21948.6071 ANGLE = 58559.8286 DIHED = 77415.4105 1-4 NB = 25846.6378 1-4 EEL = 341251.4271 VDWAALS = 216041.4659 EELEC = -2800799.0853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 68547.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1527026.3438 EKtot = 533818.0419 EPtot = -2060844.3856 BOND = 21900.0653 ANGLE = 58146.3168 DIHED = 77250.8295 1-4 NB = 25661.1951 1-4 EEL = 341075.2071 VDWAALS = 217835.6364 EELEC = -2802713.6358 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 68548.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527014.6649 EKtot = 533459.7694 EPtot = -2060474.4343 BOND = 21887.3346 ANGLE = 58279.7681 DIHED = 77425.0512 1-4 NB = 25769.6193 1-4 EEL = 341235.2885 VDWAALS = 217498.9747 EELEC = -2802570.4708 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 68549.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527015.5416 EKtot = 532276.0180 EPtot = -2059291.5596 BOND = 22076.6303 ANGLE = 58361.4494 DIHED = 77390.0734 1-4 NB = 25647.5583 1-4 EEL = 341003.2452 VDWAALS = 217169.6101 EELEC = -2800940.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 68550.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527022.9177 EKtot = 532247.0668 EPtot = -2059269.9845 BOND = 22060.8245 ANGLE = 58515.5253 DIHED = 77464.2093 1-4 NB = 25558.5182 1-4 EEL = 340832.4609 VDWAALS = 216285.4451 EELEC = -2799986.9678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 68551.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527016.3865 EKtot = 532483.5185 EPtot = -2059499.9049 BOND = 22177.8857 ANGLE = 58484.2228 DIHED = 77422.7880 1-4 NB = 25700.0485 1-4 EEL = 341536.7539 VDWAALS = 217663.5566 EELEC = -2802485.1606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 68552.000 TEMP(K) = 349.10 PRESS = 0.0 Etot = -1527024.1220 EKtot = 534022.4074 EPtot = -2061046.5294 BOND = 22022.9080 ANGLE = 58434.4209 DIHED = 77388.9826 1-4 NB = 25561.6102 1-4 EEL = 341148.7210 VDWAALS = 218354.8246 EELEC = -2803957.9967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 68553.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527021.0954 EKtot = 533048.4795 EPtot = -2060069.5749 BOND = 21804.1945 ANGLE = 58337.4386 DIHED = 77487.0019 1-4 NB = 25631.4990 1-4 EEL = 341279.6063 VDWAALS = 218734.6125 EELEC = -2803343.9276 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 68554.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527019.7289 EKtot = 532706.5793 EPtot = -2059726.3083 BOND = 22163.6291 ANGLE = 58209.9502 DIHED = 77430.9374 1-4 NB = 25804.4721 1-4 EEL = 341338.4459 VDWAALS = 217913.1301 EELEC = -2802586.8730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 68555.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527014.5347 EKtot = 532778.0103 EPtot = -2059792.5450 BOND = 22087.7453 ANGLE = 58496.9812 DIHED = 77427.0939 1-4 NB = 25774.2622 1-4 EEL = 341522.5450 VDWAALS = 217815.8474 EELEC = -2802917.0201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 68556.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527013.6651 EKtot = 532404.2796 EPtot = -2059417.9447 BOND = 22105.6412 ANGLE = 58577.1710 DIHED = 77578.4223 1-4 NB = 25850.3172 1-4 EEL = 341256.0657 VDWAALS = 217360.9821 EELEC = -2802146.5441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 68557.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527015.4221 EKtot = 533196.6173 EPtot = -2060212.0394 BOND = 22028.0119 ANGLE = 58543.7027 DIHED = 77466.8971 1-4 NB = 25655.8921 1-4 EEL = 341023.4703 VDWAALS = 217403.8902 EELEC = -2802333.9038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 68558.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527016.7451 EKtot = 532611.4260 EPtot = -2059628.1711 BOND = 21993.9767 ANGLE = 58728.6929 DIHED = 77550.7620 1-4 NB = 25533.9932 1-4 EEL = 340806.7358 VDWAALS = 217318.5593 EELEC = -2801560.8910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 68559.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527019.4902 EKtot = 532559.1256 EPtot = -2059578.6158 BOND = 21864.7140 ANGLE = 58504.7931 DIHED = 77550.5858 1-4 NB = 25758.2174 1-4 EEL = 341556.3264 VDWAALS = 216606.3622 EELEC = -2801419.6147 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 68560.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527013.9999 EKtot = 532411.6893 EPtot = -2059425.6893 BOND = 21825.8925 ANGLE = 58499.4294 DIHED = 77586.9617 1-4 NB = 25728.9406 1-4 EEL = 341186.5529 VDWAALS = 218189.1155 EELEC = -2802442.5820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 68561.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527011.7544 EKtot = 533150.5645 EPtot = -2060162.3189 BOND = 21832.6657 ANGLE = 58417.3318 DIHED = 77591.0711 1-4 NB = 25624.8038 1-4 EEL = 341481.0549 VDWAALS = 218361.6352 EELEC = -2803470.8814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 68562.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527016.7513 EKtot = 533067.1846 EPtot = -2060083.9359 BOND = 21799.9877 ANGLE = 58491.9423 DIHED = 77449.3311 1-4 NB = 25741.6280 1-4 EEL = 341441.4382 VDWAALS = 216705.0584 EELEC = -2801713.3217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 68563.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527016.6760 EKtot = 532841.8550 EPtot = -2059858.5309 BOND = 21978.4616 ANGLE = 58319.4834 DIHED = 77514.2110 1-4 NB = 25664.5227 1-4 EEL = 341263.1012 VDWAALS = 215182.1499 EELEC = -2799780.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 68564.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527017.1553 EKtot = 533045.1458 EPtot = -2060062.3011 BOND = 21961.5265 ANGLE = 58616.8102 DIHED = 77456.8627 1-4 NB = 25767.7521 1-4 EEL = 341390.0136 VDWAALS = 216653.4597 EELEC = -2801908.7259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 68565.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527010.9646 EKtot = 532409.2287 EPtot = -2059420.1934 BOND = 21915.4284 ANGLE = 58512.8940 DIHED = 77558.5634 1-4 NB = 25648.2203 1-4 EEL = 341295.8275 VDWAALS = 217667.0706 EELEC = -2802018.1976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 68566.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527011.3115 EKtot = 532411.1381 EPtot = -2059422.4496 BOND = 21943.8525 ANGLE = 58394.4843 DIHED = 77538.5716 1-4 NB = 25692.1914 1-4 EEL = 341370.4150 VDWAALS = 216682.0461 EELEC = -2801044.0106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 68567.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527016.6343 EKtot = 532422.3839 EPtot = -2059439.0182 BOND = 22044.1837 ANGLE = 58695.9216 DIHED = 77479.4546 1-4 NB = 25615.9214 1-4 EEL = 341369.2752 VDWAALS = 217021.6612 EELEC = -2801665.4360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 68568.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527019.4140 EKtot = 533082.1156 EPtot = -2060101.5296 BOND = 22009.7178 ANGLE = 58291.2809 DIHED = 77584.1473 1-4 NB = 25641.4760 1-4 EEL = 341316.7732 VDWAALS = 217146.2641 EELEC = -2802091.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5126E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 68569.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527015.0813 EKtot = 533007.7732 EPtot = -2060022.8545 BOND = 21999.7864 ANGLE = 58672.1581 DIHED = 77523.1030 1-4 NB = 25690.1595 1-4 EEL = 341351.6298 VDWAALS = 218022.6993 EELEC = -2803282.3908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 68570.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527017.6629 EKtot = 533456.6026 EPtot = -2060474.2655 BOND = 21975.7181 ANGLE = 58710.1678 DIHED = 77509.6115 1-4 NB = 25774.8123 1-4 EEL = 341239.4130 VDWAALS = 218284.3755 EELEC = -2803968.3638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 68571.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527021.0328 EKtot = 533570.3266 EPtot = -2060591.3594 BOND = 22072.9938 ANGLE = 58494.3772 DIHED = 77599.8949 1-4 NB = 25579.4353 1-4 EEL = 341423.2572 VDWAALS = 218384.3570 EELEC = -2804145.6749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 68572.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1527012.4507 EKtot = 531780.0750 EPtot = -2058792.5257 BOND = 22079.6941 ANGLE = 58731.7882 DIHED = 77494.9347 1-4 NB = 25742.6120 1-4 EEL = 341136.8014 VDWAALS = 217230.5673 EELEC = -2801208.9234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 68573.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527020.3525 EKtot = 532895.3863 EPtot = -2059915.7388 BOND = 21905.3707 ANGLE = 58262.1053 DIHED = 77468.2154 1-4 NB = 25719.0936 1-4 EEL = 341638.7910 VDWAALS = 217300.0741 EELEC = -2802209.3888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5098E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 68574.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1527023.6606 EKtot = 534003.8287 EPtot = -2061027.4893 BOND = 22021.1547 ANGLE = 58212.1215 DIHED = 77263.6708 1-4 NB = 25679.4610 1-4 EEL = 341473.5039 VDWAALS = 218610.6220 EELEC = -2804288.0231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 68575.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527021.8716 EKtot = 532990.3232 EPtot = -2060012.1949 BOND = 21812.6998 ANGLE = 58307.2942 DIHED = 77498.0475 1-4 NB = 25664.6805 1-4 EEL = 341463.6795 VDWAALS = 217675.3394 EELEC = -2802433.9357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5177E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 68576.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527014.8670 EKtot = 532549.2250 EPtot = -2059564.0919 BOND = 22004.2753 ANGLE = 58539.4348 DIHED = 77413.5843 1-4 NB = 25754.0901 1-4 EEL = 341532.4893 VDWAALS = 215813.6648 EELEC = -2800621.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 68577.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527013.6801 EKtot = 532060.7591 EPtot = -2059074.4392 BOND = 22170.5293 ANGLE = 58656.5117 DIHED = 77591.9187 1-4 NB = 25643.5643 1-4 EEL = 341403.6919 VDWAALS = 218109.2673 EELEC = -2802649.9224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5292E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 68578.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527015.3388 EKtot = 532493.2088 EPtot = -2059508.5476 BOND = 22013.2986 ANGLE = 58667.9276 DIHED = 77572.5999 1-4 NB = 25618.7019 1-4 EEL = 341437.8814 VDWAALS = 216885.5664 EELEC = -2801704.5234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 68579.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527022.0660 EKtot = 533012.4839 EPtot = -2060034.5499 BOND = 22132.1525 ANGLE = 58434.1087 DIHED = 77423.9354 1-4 NB = 25798.6908 1-4 EEL = 341577.5952 VDWAALS = 217063.2993 EELEC = -2802464.3319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 68580.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527019.3186 EKtot = 533193.9303 EPtot = -2060213.2488 BOND = 22118.2605 ANGLE = 58467.3601 DIHED = 77731.6696 1-4 NB = 25685.0997 1-4 EEL = 341341.6523 VDWAALS = 216986.6020 EELEC = -2802543.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 68581.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527015.9580 EKtot = 533474.9285 EPtot = -2060490.8865 BOND = 22298.1963 ANGLE = 58484.6372 DIHED = 77480.0563 1-4 NB = 25606.4233 1-4 EEL = 341381.2462 VDWAALS = 217094.5975 EELEC = -2802836.0433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 68582.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527020.3923 EKtot = 533292.3001 EPtot = -2060312.6925 BOND = 22129.8292 ANGLE = 58513.6028 DIHED = 77479.0990 1-4 NB = 25645.6083 1-4 EEL = 341396.7816 VDWAALS = 216436.3848 EELEC = -2801913.9983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 68583.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527017.2965 EKtot = 532693.2266 EPtot = -2059710.5232 BOND = 22178.8105 ANGLE = 58450.1625 DIHED = 77604.7777 1-4 NB = 25652.1885 1-4 EEL = 341229.5767 VDWAALS = 217791.4285 EELEC = -2802617.4676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 68584.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527018.3711 EKtot = 533669.2309 EPtot = -2060687.6020 BOND = 22038.5591 ANGLE = 58307.8414 DIHED = 77449.2087 1-4 NB = 25759.2834 1-4 EEL = 341591.6936 VDWAALS = 218787.9393 EELEC = -2804622.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 68585.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527022.6443 EKtot = 532672.8245 EPtot = -2059695.4688 BOND = 22312.5360 ANGLE = 57903.3400 DIHED = 77431.1580 1-4 NB = 25608.0521 1-4 EEL = 341388.7982 VDWAALS = 217704.6438 EELEC = -2802043.9970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 68586.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527023.1468 EKtot = 533127.2028 EPtot = -2060150.3495 BOND = 22137.2146 ANGLE = 58489.7944 DIHED = 77502.7936 1-4 NB = 25599.3906 1-4 EEL = 341191.6773 VDWAALS = 217551.9661 EELEC = -2802623.1862 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 68587.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527010.0602 EKtot = 532134.4618 EPtot = -2059144.5220 BOND = 21948.9393 ANGLE = 58789.0737 DIHED = 77568.6354 1-4 NB = 25661.3735 1-4 EEL = 341404.4348 VDWAALS = 217389.3427 EELEC = -2801906.3215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5091E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 68588.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1527017.3717 EKtot = 533650.3119 EPtot = -2060667.6837 BOND = 22021.2708 ANGLE = 58433.1076 DIHED = 77354.2457 1-4 NB = 25761.3384 1-4 EEL = 341594.3668 VDWAALS = 217402.2602 EELEC = -2803234.2731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4280E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 68589.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527011.6001 EKtot = 532957.3083 EPtot = -2059968.9084 BOND = 22243.1446 ANGLE = 58465.9348 DIHED = 77528.2193 1-4 NB = 25707.9764 1-4 EEL = 341269.1936 VDWAALS = 217610.7424 EELEC = -2802794.1193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 68590.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527018.5259 EKtot = 532813.4078 EPtot = -2059831.9337 BOND = 21664.8543 ANGLE = 58358.4070 DIHED = 77385.5352 1-4 NB = 25692.1859 1-4 EEL = 341275.4554 VDWAALS = 217616.7754 EELEC = -2801825.1468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 68591.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527013.5109 EKtot = 533167.2266 EPtot = -2060180.7376 BOND = 21981.0041 ANGLE = 58462.6133 DIHED = 77337.4843 1-4 NB = 25596.5033 1-4 EEL = 341243.8746 VDWAALS = 218237.4701 EELEC = -2803039.6872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 68592.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527013.0803 EKtot = 532310.8915 EPtot = -2059323.9718 BOND = 21940.3423 ANGLE = 58743.2675 DIHED = 77438.5887 1-4 NB = 25678.3572 1-4 EEL = 341325.5627 VDWAALS = 216808.2303 EELEC = -2801258.3204 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 68593.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527019.0390 EKtot = 532709.9274 EPtot = -2059728.9664 BOND = 22033.1388 ANGLE = 58365.9249 DIHED = 77561.7339 1-4 NB = 25621.7386 1-4 EEL = 341196.0968 VDWAALS = 216209.7710 EELEC = -2800717.3706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 68594.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527016.9740 EKtot = 532729.3049 EPtot = -2059746.2789 BOND = 21824.0584 ANGLE = 58359.7872 DIHED = 77588.0633 1-4 NB = 25628.4106 1-4 EEL = 341400.9014 VDWAALS = 216367.1183 EELEC = -2800914.6180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 68595.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1527013.6118 EKtot = 532003.7806 EPtot = -2059017.3924 BOND = 21981.5380 ANGLE = 58528.8775 DIHED = 77505.0408 1-4 NB = 25734.8002 1-4 EEL = 341481.3435 VDWAALS = 217263.5326 EELEC = -2801512.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 68596.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527018.1113 EKtot = 533502.9402 EPtot = -2060521.0515 BOND = 22010.0312 ANGLE = 58338.7030 DIHED = 77348.9572 1-4 NB = 25628.4769 1-4 EEL = 341432.9279 VDWAALS = 217582.6060 EELEC = -2802862.7537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 68597.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527013.8137 EKtot = 532593.8755 EPtot = -2059607.6892 BOND = 21934.5272 ANGLE = 58296.7291 DIHED = 77488.2089 1-4 NB = 25699.3036 1-4 EEL = 341396.7958 VDWAALS = 215974.7355 EELEC = -2800397.9894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 68598.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527018.0638 EKtot = 532803.9249 EPtot = -2059821.9887 BOND = 22058.4165 ANGLE = 58223.3870 DIHED = 77514.1190 1-4 NB = 25594.4037 1-4 EEL = 341462.5472 VDWAALS = 217062.6121 EELEC = -2801737.4742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 68599.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527016.4460 EKtot = 533004.6808 EPtot = -2060021.1269 BOND = 22061.9946 ANGLE = 57992.9538 DIHED = 77701.8499 1-4 NB = 25678.8498 1-4 EEL = 341428.5457 VDWAALS = 216983.3425 EELEC = -2801868.6632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 68600.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527014.6888 EKtot = 532739.9234 EPtot = -2059754.6121 BOND = 21924.5253 ANGLE = 58203.5664 DIHED = 77534.6060 1-4 NB = 25547.7390 1-4 EEL = 341304.3818 VDWAALS = 217614.2143 EELEC = -2801883.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4807E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 68601.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527009.7439 EKtot = 532970.3231 EPtot = -2059980.0670 BOND = 21932.7492 ANGLE = 58010.3120 DIHED = 77533.8907 1-4 NB = 25683.9699 1-4 EEL = 341493.6921 VDWAALS = 216595.8141 EELEC = -2801230.4950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 68602.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527015.0555 EKtot = 533311.9731 EPtot = -2060327.0286 BOND = 21885.5608 ANGLE = 58194.2522 DIHED = 77571.7332 1-4 NB = 25789.7857 1-4 EEL = 341506.9887 VDWAALS = 217523.2958 EELEC = -2802798.6450 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 68603.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527017.4725 EKtot = 533016.8986 EPtot = -2060034.3711 BOND = 22040.6204 ANGLE = 58219.0709 DIHED = 77336.3798 1-4 NB = 25577.8832 1-4 EEL = 341464.1549 VDWAALS = 216743.7105 EELEC = -2801416.1909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5261E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 68604.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527015.8545 EKtot = 532740.1060 EPtot = -2059755.9605 BOND = 22039.1450 ANGLE = 58539.5434 DIHED = 77442.3735 1-4 NB = 25523.8989 1-4 EEL = 341023.2971 VDWAALS = 217952.3199 EELEC = -2802276.5383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 68605.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527015.4688 EKtot = 533242.3463 EPtot = -2060257.8151 BOND = 21878.4360 ANGLE = 58467.7407 DIHED = 77466.2585 1-4 NB = 25617.8933 1-4 EEL = 341211.0768 VDWAALS = 216551.6362 EELEC = -2801450.8566 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 68606.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527012.8281 EKtot = 532588.8925 EPtot = -2059601.7207 BOND = 22167.7290 ANGLE = 58462.4346 DIHED = 77610.0595 1-4 NB = 25679.2448 1-4 EEL = 341014.8495 VDWAALS = 219003.9794 EELEC = -2803540.0174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 68607.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527012.0691 EKtot = 532130.9574 EPtot = -2059143.0265 BOND = 22150.7536 ANGLE = 58466.2150 DIHED = 77680.5536 1-4 NB = 25642.7205 1-4 EEL = 341393.8494 VDWAALS = 217578.2409 EELEC = -2802055.3595 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 68608.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527016.0184 EKtot = 533186.3636 EPtot = -2060202.3820 BOND = 21989.7629 ANGLE = 58393.5632 DIHED = 77601.7342 1-4 NB = 25665.5623 1-4 EEL = 341319.5287 VDWAALS = 217498.5333 EELEC = -2802671.0665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 68609.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527015.7162 EKtot = 532471.5052 EPtot = -2059487.2214 BOND = 22256.4890 ANGLE = 58605.2880 DIHED = 77467.2687 1-4 NB = 25630.6058 1-4 EEL = 341279.4019 VDWAALS = 216222.6853 EELEC = -2800948.9601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4475E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 68610.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527011.5882 EKtot = 532332.8359 EPtot = -2059344.4241 BOND = 22141.8476 ANGLE = 58472.0477 DIHED = 77670.3878 1-4 NB = 25593.5384 1-4 EEL = 340992.5486 VDWAALS = 216802.5614 EELEC = -2801017.3557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 68611.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527014.4591 EKtot = 533016.7973 EPtot = -2060031.2564 BOND = 22150.8428 ANGLE = 58602.8698 DIHED = 77447.1411 1-4 NB = 25654.3026 1-4 EEL = 341303.2549 VDWAALS = 217179.2455 EELEC = -2802368.9131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5055E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 68612.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527013.1128 EKtot = 532747.0281 EPtot = -2059760.1409 BOND = 21935.9216 ANGLE = 58677.8084 DIHED = 77362.1982 1-4 NB = 25680.4509 1-4 EEL = 341590.4070 VDWAALS = 217965.7737 EELEC = -2802972.7007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 68613.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527020.8352 EKtot = 533081.6189 EPtot = -2060102.4542 BOND = 21970.1238 ANGLE = 58558.2121 DIHED = 77479.1779 1-4 NB = 25759.7006 1-4 EEL = 341617.9541 VDWAALS = 217258.1462 EELEC = -2802745.7687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 68614.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1527018.2041 EKtot = 532015.3713 EPtot = -2059033.5754 BOND = 21925.3019 ANGLE = 58642.5873 DIHED = 77378.9304 1-4 NB = 25654.0251 1-4 EEL = 341604.6485 VDWAALS = 217336.1559 EELEC = -2801575.2246 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 68615.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527013.1736 EKtot = 532428.1547 EPtot = -2059441.3283 BOND = 21855.0297 ANGLE = 58738.4011 DIHED = 77441.2133 1-4 NB = 25738.7416 1-4 EEL = 341550.2228 VDWAALS = 215879.9250 EELEC = -2800644.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 68616.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527013.6163 EKtot = 533228.8628 EPtot = -2060242.4791 BOND = 22012.8437 ANGLE = 58734.2800 DIHED = 77351.3322 1-4 NB = 25612.0917 1-4 EEL = 341190.0269 VDWAALS = 216715.2093 EELEC = -2801858.2628 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 68617.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527014.9628 EKtot = 532655.0591 EPtot = -2059670.0219 BOND = 22100.1905 ANGLE = 58466.0118 DIHED = 77546.5225 1-4 NB = 25625.1072 1-4 EEL = 341322.6994 VDWAALS = 215965.8805 EELEC = -2800696.4337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 68618.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527016.4152 EKtot = 533268.4222 EPtot = -2060284.8374 BOND = 22070.2380 ANGLE = 58390.3486 DIHED = 77603.6716 1-4 NB = 25646.0896 1-4 EEL = 341015.2582 VDWAALS = 217988.8341 EELEC = -2802999.2775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 68619.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527012.8252 EKtot = 533155.9565 EPtot = -2060168.7818 BOND = 22122.7342 ANGLE = 58544.8801 DIHED = 77535.8833 1-4 NB = 25643.3747 1-4 EEL = 341400.1517 VDWAALS = 217146.4103 EELEC = -2802562.2161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 68620.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527012.8480 EKtot = 532386.5041 EPtot = -2059399.3521 BOND = 22309.0573 ANGLE = 58739.6572 DIHED = 77364.5713 1-4 NB = 25548.4818 1-4 EEL = 341085.0475 VDWAALS = 217328.1895 EELEC = -2801774.3567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 68621.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527012.9640 EKtot = 532487.9023 EPtot = -2059500.8663 BOND = 22015.6620 ANGLE = 58940.5228 DIHED = 77616.1605 1-4 NB = 25699.2426 1-4 EEL = 341463.2670 VDWAALS = 217176.1718 EELEC = -2802411.8932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 68622.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527013.3992 EKtot = 532886.8156 EPtot = -2059900.2148 BOND = 22105.5941 ANGLE = 58862.7599 DIHED = 77611.9498 1-4 NB = 25782.5947 1-4 EEL = 341393.5705 VDWAALS = 218100.6312 EELEC = -2803757.3150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 68623.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527015.7555 EKtot = 532202.2043 EPtot = -2059217.9598 BOND = 22203.4287 ANGLE = 59093.8763 DIHED = 77499.0309 1-4 NB = 25596.9417 1-4 EEL = 341371.2252 VDWAALS = 217811.8369 EELEC = -2802794.2994 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4628E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 68624.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527019.1664 EKtot = 532887.1789 EPtot = -2059906.3453 BOND = 22115.0404 ANGLE = 58377.7113 DIHED = 77676.5928 1-4 NB = 25737.8293 1-4 EEL = 341537.7894 VDWAALS = 218002.3877 EELEC = -2803353.6962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5365E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 68625.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527008.1250 EKtot = 532353.2322 EPtot = -2059361.3572 BOND = 22423.4527 ANGLE = 58845.7548 DIHED = 77372.7891 1-4 NB = 25639.8046 1-4 EEL = 341316.3536 VDWAALS = 217841.4542 EELEC = -2802800.9661 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 68626.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527011.9086 EKtot = 532696.5689 EPtot = -2059708.4775 BOND = 22069.9001 ANGLE = 58784.0704 DIHED = 77581.3823 1-4 NB = 25672.3243 1-4 EEL = 341250.8093 VDWAALS = 217898.9560 EELEC = -2802965.9199 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 68627.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527004.9459 EKtot = 533414.3460 EPtot = -2060419.2919 BOND = 22265.5587 ANGLE = 59022.4922 DIHED = 77460.3662 1-4 NB = 25707.0968 1-4 EEL = 341278.2364 VDWAALS = 216630.3635 EELEC = -2802783.4057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 68628.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527010.5592 EKtot = 532802.9327 EPtot = -2059813.4919 BOND = 22391.5164 ANGLE = 58965.6762 DIHED = 77483.1593 1-4 NB = 25560.0551 1-4 EEL = 341110.5156 VDWAALS = 217197.0458 EELEC = -2802521.4602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 68629.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527011.3227 EKtot = 532995.8653 EPtot = -2060007.1880 BOND = 22198.9786 ANGLE = 58706.6872 DIHED = 77656.8052 1-4 NB = 25735.4859 1-4 EEL = 341366.8985 VDWAALS = 216460.4572 EELEC = -2802132.5007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 68630.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527007.4778 EKtot = 532778.9716 EPtot = -2059786.4494 BOND = 22314.1848 ANGLE = 58506.5146 DIHED = 77659.2170 1-4 NB = 25649.5526 1-4 EEL = 341347.5361 VDWAALS = 217032.1648 EELEC = -2802295.6192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5147E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 68631.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527008.1246 EKtot = 533454.3445 EPtot = -2060462.4691 BOND = 22289.9840 ANGLE = 58853.3593 DIHED = 77484.4185 1-4 NB = 25695.3698 1-4 EEL = 341166.2809 VDWAALS = 217259.2207 EELEC = -2803211.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 68632.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527009.7033 EKtot = 532647.3825 EPtot = -2059657.0858 BOND = 22166.8676 ANGLE = 58701.3778 DIHED = 77621.2943 1-4 NB = 25657.4421 1-4 EEL = 341410.3942 VDWAALS = 215453.1550 EELEC = -2800667.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 68633.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527017.8908 EKtot = 532521.8956 EPtot = -2059539.7864 BOND = 22016.5969 ANGLE = 58599.9080 DIHED = 77481.2989 1-4 NB = 25786.8308 1-4 EEL = 341102.1803 VDWAALS = 217175.7677 EELEC = -2801702.3689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 68634.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1527015.9549 EKtot = 533783.8665 EPtot = -2060799.8214 BOND = 22136.8888 ANGLE = 58769.7327 DIHED = 77520.3294 1-4 NB = 25771.6843 1-4 EEL = 341287.0236 VDWAALS = 218986.0446 EELEC = -2805271.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4989E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 68635.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527019.1231 EKtot = 533255.0684 EPtot = -2060274.1915 BOND = 22090.7079 ANGLE = 58965.3642 DIHED = 77638.4575 1-4 NB = 25637.3463 1-4 EEL = 340903.0493 VDWAALS = 217033.5670 EELEC = -2802542.6836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5125E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 68636.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527014.8088 EKtot = 533078.8332 EPtot = -2060093.6420 BOND = 22293.9275 ANGLE = 58524.0933 DIHED = 77374.6480 1-4 NB = 25566.7045 1-4 EEL = 341163.6739 VDWAALS = 215911.3059 EELEC = -2800927.9952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 68637.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527015.1037 EKtot = 533158.7856 EPtot = -2060173.8893 BOND = 22101.7564 ANGLE = 58433.4628 DIHED = 77493.3137 1-4 NB = 25646.4390 1-4 EEL = 341025.0873 VDWAALS = 217632.2952 EELEC = -2802506.2437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 68638.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527007.8604 EKtot = 532926.9124 EPtot = -2059934.7728 BOND = 22193.5216 ANGLE = 58566.1575 DIHED = 77634.5790 1-4 NB = 25656.2311 1-4 EEL = 341390.5084 VDWAALS = 216588.3625 EELEC = -2801964.1329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 68639.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1527009.5475 EKtot = 533905.1974 EPtot = -2060914.7449 BOND = 22233.2942 ANGLE = 58229.5084 DIHED = 77467.5433 1-4 NB = 25693.9944 1-4 EEL = 341391.9922 VDWAALS = 217676.1694 EELEC = -2803607.2468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 68640.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527011.4857 EKtot = 532779.8454 EPtot = -2059791.3312 BOND = 22197.1179 ANGLE = 58401.6863 DIHED = 77360.6797 1-4 NB = 25829.8354 1-4 EEL = 341407.6075 VDWAALS = 216368.5583 EELEC = -2801356.8162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 68641.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527010.9869 EKtot = 532878.9859 EPtot = -2059889.9728 BOND = 21970.6951 ANGLE = 58926.8481 DIHED = 77577.3273 1-4 NB = 25736.7418 1-4 EEL = 341517.7267 VDWAALS = 218254.7388 EELEC = -2803874.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 68642.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527017.1723 EKtot = 533515.3150 EPtot = -2060532.4873 BOND = 21941.1664 ANGLE = 58679.3612 DIHED = 77498.9828 1-4 NB = 25682.3934 1-4 EEL = 341567.8917 VDWAALS = 217291.1226 EELEC = -2803193.4053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 68643.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527014.6375 EKtot = 532240.1961 EPtot = -2059254.8336 BOND = 22186.9259 ANGLE = 58228.0346 DIHED = 77489.0542 1-4 NB = 25595.3868 1-4 EEL = 341151.4118 VDWAALS = 216966.9364 EELEC = -2800872.5832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 68644.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527015.3172 EKtot = 533160.3827 EPtot = -2060175.6999 BOND = 22168.5544 ANGLE = 58500.2079 DIHED = 77580.1287 1-4 NB = 25534.6736 1-4 EEL = 340906.7335 VDWAALS = 218702.7911 EELEC = -2803568.7890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 68645.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527011.4603 EKtot = 532135.7182 EPtot = -2059147.1785 BOND = 22014.8462 ANGLE = 58835.2106 DIHED = 77513.0116 1-4 NB = 25641.0378 1-4 EEL = 341252.3043 VDWAALS = 217031.5546 EELEC = -2801435.1436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 68646.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527010.6514 EKtot = 533040.8220 EPtot = -2060051.4735 BOND = 22185.7465 ANGLE = 58605.8968 DIHED = 77436.7043 1-4 NB = 25710.9044 1-4 EEL = 341233.0639 VDWAALS = 216950.3252 EELEC = -2802174.1145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4596E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 68647.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527005.8543 EKtot = 532294.5616 EPtot = -2059300.4160 BOND = 22001.5014 ANGLE = 58569.1264 DIHED = 77550.8601 1-4 NB = 25687.7417 1-4 EEL = 341461.1388 VDWAALS = 217521.6084 EELEC = -2802092.3928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 68648.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527010.8581 EKtot = 532416.9279 EPtot = -2059427.7860 BOND = 22215.4291 ANGLE = 58657.4823 DIHED = 77411.3553 1-4 NB = 25734.1945 1-4 EEL = 340865.8854 VDWAALS = 217788.1212 EELEC = -2802100.2537 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 68649.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527012.5528 EKtot = 532929.7746 EPtot = -2059942.3274 BOND = 22174.3619 ANGLE = 58424.8085 DIHED = 77501.0761 1-4 NB = 25595.5672 1-4 EEL = 341283.0072 VDWAALS = 217644.3876 EELEC = -2802565.5357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 68650.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527008.7469 EKtot = 533457.2761 EPtot = -2060466.0230 BOND = 22066.0576 ANGLE = 58676.9483 DIHED = 77569.1992 1-4 NB = 25608.6911 1-4 EEL = 341450.5339 VDWAALS = 218331.6391 EELEC = -2804169.0921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 68651.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527010.4842 EKtot = 532181.8095 EPtot = -2059192.2936 BOND = 22367.6071 ANGLE = 58719.3483 DIHED = 77244.4209 1-4 NB = 25748.5049 1-4 EEL = 341186.1386 VDWAALS = 216216.9683 EELEC = -2800675.2818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 68652.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527015.1453 EKtot = 532531.1928 EPtot = -2059546.3381 BOND = 22105.8761 ANGLE = 58609.0771 DIHED = 77392.6932 1-4 NB = 25713.7324 1-4 EEL = 341241.6407 VDWAALS = 216924.9533 EELEC = -2801534.3110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 68653.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527017.3770 EKtot = 533485.8363 EPtot = -2060503.2133 BOND = 22027.7279 ANGLE = 58519.1889 DIHED = 77349.9309 1-4 NB = 25661.9242 1-4 EEL = 341072.5738 VDWAALS = 217945.4835 EELEC = -2803080.0426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4992E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 68654.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527021.7801 EKtot = 533250.8025 EPtot = -2060272.5826 BOND = 22145.2677 ANGLE = 58370.5632 DIHED = 77434.3681 1-4 NB = 25619.4015 1-4 EEL = 341117.9709 VDWAALS = 217240.4603 EELEC = -2802200.6143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 68655.000 TEMP(K) = 349.25 PRESS = 0.0 Etot = -1527018.4695 EKtot = 534259.6547 EPtot = -2061278.1242 BOND = 21906.4741 ANGLE = 58566.1904 DIHED = 77543.0604 1-4 NB = 25688.8807 1-4 EEL = 341140.8092 VDWAALS = 216652.1114 EELEC = -2802775.6503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 68656.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527017.1972 EKtot = 532787.8224 EPtot = -2059805.0197 BOND = 22251.1332 ANGLE = 58362.8240 DIHED = 77422.2029 1-4 NB = 25630.9043 1-4 EEL = 341168.2618 VDWAALS = 217675.6650 EELEC = -2802316.0108 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 68657.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527016.0702 EKtot = 533473.5551 EPtot = -2060489.6253 BOND = 22061.9728 ANGLE = 58566.7816 DIHED = 77632.2060 1-4 NB = 25552.0340 1-4 EEL = 340931.3268 VDWAALS = 218082.1940 EELEC = -2803316.1406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4855E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 68658.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527012.9191 EKtot = 532294.1373 EPtot = -2059307.0564 BOND = 22215.6892 ANGLE = 58483.9491 DIHED = 77670.1528 1-4 NB = 25688.0626 1-4 EEL = 341225.0147 VDWAALS = 218038.9699 EELEC = -2802628.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 68659.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527013.5735 EKtot = 533131.2177 EPtot = -2060144.7912 BOND = 22088.4333 ANGLE = 58703.2386 DIHED = 77623.2654 1-4 NB = 25604.2417 1-4 EEL = 340812.2690 VDWAALS = 218718.2363 EELEC = -2803694.4755 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 68660.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527006.6635 EKtot = 532376.6263 EPtot = -2059383.2897 BOND = 22090.4609 ANGLE = 58853.6224 DIHED = 77410.6949 1-4 NB = 25622.5382 1-4 EEL = 341008.7328 VDWAALS = 218211.4823 EELEC = -2802580.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 68661.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527010.0863 EKtot = 532479.9583 EPtot = -2059490.0446 BOND = 22006.9775 ANGLE = 58818.2264 DIHED = 77392.7834 1-4 NB = 25669.6730 1-4 EEL = 341159.5880 VDWAALS = 217385.2024 EELEC = -2801922.4954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 68662.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527016.4807 EKtot = 533109.0546 EPtot = -2060125.5352 BOND = 22067.2832 ANGLE = 58346.0629 DIHED = 77404.4642 1-4 NB = 25735.3371 1-4 EEL = 341104.0277 VDWAALS = 217843.5323 EELEC = -2802626.2426 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 68663.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527017.8006 EKtot = 533511.4528 EPtot = -2060529.2534 BOND = 22022.6476 ANGLE = 58745.7498 DIHED = 77517.7450 1-4 NB = 25717.8346 1-4 EEL = 341136.2132 VDWAALS = 216920.9665 EELEC = -2802590.4102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 68664.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527011.9362 EKtot = 532977.1812 EPtot = -2059989.1174 BOND = 22319.4018 ANGLE = 58542.6768 DIHED = 77450.9833 1-4 NB = 25577.0591 1-4 EEL = 340927.7309 VDWAALS = 216196.9511 EELEC = -2801003.9205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 68665.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527011.7649 EKtot = 532641.7926 EPtot = -2059653.5575 BOND = 22190.5604 ANGLE = 58596.0750 DIHED = 77433.8032 1-4 NB = 25754.2300 1-4 EEL = 341112.3852 VDWAALS = 218317.9770 EELEC = -2803058.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 68666.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527012.7346 EKtot = 532920.9020 EPtot = -2059933.6365 BOND = 22078.3478 ANGLE = 58452.5681 DIHED = 77526.4127 1-4 NB = 25731.3764 1-4 EEL = 340906.7661 VDWAALS = 218480.9606 EELEC = -2803110.0682 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 68667.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527011.2688 EKtot = 533373.7815 EPtot = -2060385.0504 BOND = 22317.1344 ANGLE = 58220.9652 DIHED = 77557.4993 1-4 NB = 25651.5682 1-4 EEL = 341013.9314 VDWAALS = 218033.3700 EELEC = -2803179.5187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 68668.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527005.4826 EKtot = 532546.1912 EPtot = -2059551.6737 BOND = 22214.7789 ANGLE = 58685.3104 DIHED = 77497.0549 1-4 NB = 25615.7353 1-4 EEL = 341311.6339 VDWAALS = 216691.4458 EELEC = -2801567.6330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 68669.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527013.2061 EKtot = 533343.9021 EPtot = -2060357.1082 BOND = 21917.2939 ANGLE = 58511.2219 DIHED = 77657.8348 1-4 NB = 25721.0746 1-4 EEL = 341261.9193 VDWAALS = 216234.9987 EELEC = -2801661.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 68670.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527015.2134 EKtot = 533084.7448 EPtot = -2060099.9582 BOND = 22151.2118 ANGLE = 58058.4569 DIHED = 77502.7517 1-4 NB = 25615.9077 1-4 EEL = 341081.7389 VDWAALS = 217227.9216 EELEC = -2801737.9467 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 68671.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527016.6442 EKtot = 533434.7885 EPtot = -2060451.4327 BOND = 21936.7890 ANGLE = 58249.5376 DIHED = 77548.5248 1-4 NB = 25707.5838 1-4 EEL = 340964.0528 VDWAALS = 215934.7349 EELEC = -2800792.6555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 68672.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527015.4096 EKtot = 532475.2338 EPtot = -2059490.6433 BOND = 21958.8064 ANGLE = 58709.0777 DIHED = 77555.6006 1-4 NB = 25813.5031 1-4 EEL = 341130.6033 VDWAALS = 218599.4335 EELEC = -2803257.6680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 68673.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1527014.8314 EKtot = 533866.1768 EPtot = -2060881.0082 BOND = 22240.3669 ANGLE = 58404.9355 DIHED = 77474.5658 1-4 NB = 25751.2590 1-4 EEL = 341054.1189 VDWAALS = 216209.6339 EELEC = -2802015.8882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 68674.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527011.8672 EKtot = 532326.9728 EPtot = -2059338.8400 BOND = 21895.9383 ANGLE = 58365.5597 DIHED = 77609.1526 1-4 NB = 25803.6035 1-4 EEL = 341079.6781 VDWAALS = 218149.1844 EELEC = -2802241.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5029E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 68675.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527012.0286 EKtot = 532671.1786 EPtot = -2059683.2072 BOND = 21857.3694 ANGLE = 58383.5256 DIHED = 77558.9399 1-4 NB = 25855.3161 1-4 EEL = 341339.3079 VDWAALS = 217332.4283 EELEC = -2802010.0944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 68676.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527012.4571 EKtot = 532949.6991 EPtot = -2059962.1562 BOND = 21979.9245 ANGLE = 58642.6866 DIHED = 77441.7598 1-4 NB = 25710.8375 1-4 EEL = 341221.2384 VDWAALS = 217336.2588 EELEC = -2802294.8619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 68677.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527006.2657 EKtot = 532288.0879 EPtot = -2059294.3536 BOND = 22105.2049 ANGLE = 58664.2286 DIHED = 77421.5886 1-4 NB = 25784.5413 1-4 EEL = 341361.8260 VDWAALS = 217816.0750 EELEC = -2802447.8180 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 68678.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527004.5031 EKtot = 533015.5238 EPtot = -2060020.0269 BOND = 22301.0956 ANGLE = 58839.4299 DIHED = 77579.5159 1-4 NB = 25506.7910 1-4 EEL = 340956.9468 VDWAALS = 218074.3160 EELEC = -2803278.1221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 68679.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527015.3351 EKtot = 532371.1276 EPtot = -2059386.4627 BOND = 22056.7184 ANGLE = 58685.3515 DIHED = 77509.4630 1-4 NB = 25702.9561 1-4 EEL = 341226.8512 VDWAALS = 217639.4062 EELEC = -2802207.2091 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 68680.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527014.3753 EKtot = 532661.4141 EPtot = -2059675.7893 BOND = 22050.6194 ANGLE = 58228.2539 DIHED = 77476.6793 1-4 NB = 25742.0931 1-4 EEL = 341198.6286 VDWAALS = 216883.8666 EELEC = -2801255.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 68681.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527015.9831 EKtot = 533158.9632 EPtot = -2060174.9463 BOND = 22174.4110 ANGLE = 58454.5089 DIHED = 77456.4696 1-4 NB = 25615.9497 1-4 EEL = 341161.7397 VDWAALS = 217486.6633 EELEC = -2802524.6885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 68682.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527008.7302 EKtot = 532936.8834 EPtot = -2059945.6135 BOND = 22160.7785 ANGLE = 58553.7008 DIHED = 77479.1786 1-4 NB = 25586.4028 1-4 EEL = 340921.2007 VDWAALS = 217127.4100 EELEC = -2801774.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 68683.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527012.7732 EKtot = 532634.8434 EPtot = -2059647.6166 BOND = 21925.2428 ANGLE = 58428.4832 DIHED = 77364.3308 1-4 NB = 25680.3770 1-4 EEL = 341126.6094 VDWAALS = 218102.8346 EELEC = -2802275.4943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 68684.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527018.4717 EKtot = 532715.2357 EPtot = -2059733.7074 BOND = 22036.3478 ANGLE = 58729.1880 DIHED = 77237.6924 1-4 NB = 25702.2274 1-4 EEL = 341070.7247 VDWAALS = 216490.3163 EELEC = -2801000.2041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4985E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 68685.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527013.5198 EKtot = 532391.5097 EPtot = -2059405.0295 BOND = 21829.4186 ANGLE = 58750.9449 DIHED = 77382.1244 1-4 NB = 25758.4832 1-4 EEL = 341036.0579 VDWAALS = 217466.8154 EELEC = -2801628.8739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 68686.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527014.7977 EKtot = 532751.6970 EPtot = -2059766.4947 BOND = 21855.5773 ANGLE = 58890.5412 DIHED = 77370.1277 1-4 NB = 25723.3236 1-4 EEL = 341211.8624 VDWAALS = 216793.6233 EELEC = -2801611.5501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4146E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 68687.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527015.8657 EKtot = 532439.5730 EPtot = -2059455.4387 BOND = 22043.5039 ANGLE = 58358.0752 DIHED = 77533.6185 1-4 NB = 25764.5077 1-4 EEL = 341092.6025 VDWAALS = 218464.1064 EELEC = -2802711.8529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4609E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 68688.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527013.3911 EKtot = 533725.0340 EPtot = -2060738.4252 BOND = 22015.7432 ANGLE = 58593.3259 DIHED = 77505.8960 1-4 NB = 25665.6359 1-4 EEL = 340704.9741 VDWAALS = 217389.5464 EELEC = -2802613.5466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 68689.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527011.0099 EKtot = 532471.0509 EPtot = -2059482.0608 BOND = 22340.9552 ANGLE = 58661.4273 DIHED = 77483.6274 1-4 NB = 25474.6626 1-4 EEL = 340934.0513 VDWAALS = 216932.9285 EELEC = -2801309.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 68690.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527007.4203 EKtot = 532815.4041 EPtot = -2059822.8244 BOND = 22139.3080 ANGLE = 58385.9386 DIHED = 77426.7617 1-4 NB = 25827.4618 1-4 EEL = 341240.5245 VDWAALS = 216902.4467 EELEC = -2801745.2658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 68691.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527011.8231 EKtot = 533505.7519 EPtot = -2060517.5750 BOND = 22021.3343 ANGLE = 58768.7506 DIHED = 77380.2346 1-4 NB = 25721.2791 1-4 EEL = 340949.8356 VDWAALS = 217072.1650 EELEC = -2802431.1743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4982E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 68692.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527008.7565 EKtot = 533151.4671 EPtot = -2060160.2237 BOND = 22246.4554 ANGLE = 58158.3098 DIHED = 77545.3054 1-4 NB = 25669.1704 1-4 EEL = 341163.0729 VDWAALS = 216907.0097 EELEC = -2801849.5472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 68693.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527008.7987 EKtot = 532966.5284 EPtot = -2059975.3271 BOND = 21849.7131 ANGLE = 58586.5961 DIHED = 77570.1830 1-4 NB = 25634.0460 1-4 EEL = 341340.5782 VDWAALS = 218478.3885 EELEC = -2803434.8319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 68694.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527012.4421 EKtot = 532546.0008 EPtot = -2059558.4429 BOND = 22054.7695 ANGLE = 58666.2429 DIHED = 77475.4331 1-4 NB = 25507.6457 1-4 EEL = 341117.8489 VDWAALS = 217024.5867 EELEC = -2801404.9697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 68695.000 TEMP(K) = 347.67 PRESS = 0.0 Etot = -1527004.5962 EKtot = 531839.5574 EPtot = -2058844.1536 BOND = 22119.8128 ANGLE = 58728.8513 DIHED = 77536.4904 1-4 NB = 25574.5245 1-4 EEL = 341027.6548 VDWAALS = 216719.5695 EELEC = -2800551.0570 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 68696.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527011.2428 EKtot = 532554.6785 EPtot = -2059565.9213 BOND = 22162.3478 ANGLE = 58632.7042 DIHED = 77526.6293 1-4 NB = 25593.4314 1-4 EEL = 340940.1089 VDWAALS = 218729.4402 EELEC = -2803150.5831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 68697.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527014.8182 EKtot = 533302.5379 EPtot = -2060317.3561 BOND = 22084.2231 ANGLE = 58327.5810 DIHED = 77396.4883 1-4 NB = 25789.8665 1-4 EEL = 341200.7918 VDWAALS = 217741.0126 EELEC = -2802857.3195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 68698.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527006.4855 EKtot = 532412.9411 EPtot = -2059419.4266 BOND = 22037.8222 ANGLE = 58624.3572 DIHED = 77571.4730 1-4 NB = 25730.9221 1-4 EEL = 341097.0237 VDWAALS = 217982.2044 EELEC = -2802463.2293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 68699.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527012.5052 EKtot = 533065.6978 EPtot = -2060078.2029 BOND = 21884.9800 ANGLE = 58629.6976 DIHED = 77481.4339 1-4 NB = 25682.4780 1-4 EEL = 340920.7003 VDWAALS = 217102.1557 EELEC = -2801779.6485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 68700.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527013.6493 EKtot = 532854.6464 EPtot = -2059868.2956 BOND = 21846.7915 ANGLE = 58538.1666 DIHED = 77635.1379 1-4 NB = 25798.1515 1-4 EEL = 341418.5101 VDWAALS = 217672.4452 EELEC = -2802777.4984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 68701.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527015.7151 EKtot = 532444.6986 EPtot = -2059460.4137 BOND = 22122.2570 ANGLE = 58359.2344 DIHED = 77501.8904 1-4 NB = 25811.3776 1-4 EEL = 341317.4107 VDWAALS = 216816.8131 EELEC = -2801389.3968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4427E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 68702.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527010.1711 EKtot = 533523.5116 EPtot = -2060533.6827 BOND = 22270.0479 ANGLE = 58734.7671 DIHED = 77494.7488 1-4 NB = 25626.1105 1-4 EEL = 341146.1969 VDWAALS = 219216.7792 EELEC = -2805022.3330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 68703.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527015.4489 EKtot = 533004.7372 EPtot = -2060020.1861 BOND = 21960.2273 ANGLE = 58726.3818 DIHED = 77549.6988 1-4 NB = 25603.9797 1-4 EEL = 341214.0579 VDWAALS = 216816.7196 EELEC = -2801891.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4898E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 68704.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527012.8150 EKtot = 533187.4339 EPtot = -2060200.2488 BOND = 22151.7952 ANGLE = 58624.8779 DIHED = 77488.0034 1-4 NB = 25733.6132 1-4 EEL = 341089.0596 VDWAALS = 217945.7666 EELEC = -2803233.3647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 68705.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527014.2402 EKtot = 532368.1765 EPtot = -2059382.4167 BOND = 21975.9773 ANGLE = 58660.9102 DIHED = 77516.8406 1-4 NB = 25715.8261 1-4 EEL = 341193.2333 VDWAALS = 218980.7116 EELEC = -2803425.9159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 68706.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527014.1458 EKtot = 533491.6353 EPtot = -2060505.7811 BOND = 22054.6910 ANGLE = 58454.5739 DIHED = 77615.0687 1-4 NB = 25751.1055 1-4 EEL = 341257.7904 VDWAALS = 215630.4275 EELEC = -2801269.4381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 68707.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527014.4971 EKtot = 532381.3522 EPtot = -2059395.8492 BOND = 22023.4581 ANGLE = 58795.1218 DIHED = 77421.0132 1-4 NB = 25659.8237 1-4 EEL = 341018.4823 VDWAALS = 218271.6621 EELEC = -2802585.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 68708.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527011.7201 EKtot = 532890.4024 EPtot = -2059902.1225 BOND = 22041.3522 ANGLE = 58788.6185 DIHED = 77510.1374 1-4 NB = 25548.0028 1-4 EEL = 340872.5735 VDWAALS = 218948.1994 EELEC = -2803611.0063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 68709.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527013.7494 EKtot = 532916.5301 EPtot = -2059930.2795 BOND = 22331.9295 ANGLE = 58330.6482 DIHED = 77519.7829 1-4 NB = 25653.2852 1-4 EEL = 341254.9450 VDWAALS = 218174.2016 EELEC = -2803195.0719 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 68710.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527007.4754 EKtot = 532743.8413 EPtot = -2059751.3167 BOND = 22204.3817 ANGLE = 58697.8634 DIHED = 77355.9088 1-4 NB = 25656.9690 1-4 EEL = 341174.9132 VDWAALS = 217591.5052 EELEC = -2802432.8579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 68711.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1527019.2850 EKtot = 533535.4655 EPtot = -2060554.7505 BOND = 22162.3045 ANGLE = 58170.4486 DIHED = 77377.0177 1-4 NB = 25593.5399 1-4 EEL = 341074.8366 VDWAALS = 218099.3460 EELEC = -2803032.2436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 68712.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527010.1722 EKtot = 532829.3908 EPtot = -2059839.5630 BOND = 22036.1500 ANGLE = 58722.7442 DIHED = 77342.2142 1-4 NB = 25694.5178 1-4 EEL = 341421.0887 VDWAALS = 216930.9088 EELEC = -2801987.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 68713.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527005.6809 EKtot = 532474.9342 EPtot = -2059480.6151 BOND = 22080.3075 ANGLE = 58793.5590 DIHED = 77319.7264 1-4 NB = 25580.2125 1-4 EEL = 341205.6665 VDWAALS = 217368.5530 EELEC = -2801828.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4512E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 68714.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527004.6506 EKtot = 532759.5961 EPtot = -2059764.2466 BOND = 22126.0630 ANGLE = 58605.8468 DIHED = 77406.5034 1-4 NB = 25626.5788 1-4 EEL = 340800.6096 VDWAALS = 217350.8851 EELEC = -2801680.7333 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 68715.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527012.3871 EKtot = 533033.1038 EPtot = -2060045.4909 BOND = 21913.5173 ANGLE = 58644.0032 DIHED = 77502.6661 1-4 NB = 25674.8312 1-4 EEL = 341132.7965 VDWAALS = 217326.9258 EELEC = -2802240.2310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 68716.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527009.6220 EKtot = 532576.2203 EPtot = -2059585.8422 BOND = 21959.6065 ANGLE = 58582.1766 DIHED = 77490.3120 1-4 NB = 25584.5347 1-4 EEL = 341262.8191 VDWAALS = 216866.5873 EELEC = -2801331.8785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 68717.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527010.3058 EKtot = 532537.4196 EPtot = -2059547.7254 BOND = 22028.5673 ANGLE = 58564.4108 DIHED = 77561.7200 1-4 NB = 25742.0273 1-4 EEL = 341362.6160 VDWAALS = 218547.0859 EELEC = -2803354.1527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 68718.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527008.3432 EKtot = 532235.0176 EPtot = -2059243.3608 BOND = 21940.9349 ANGLE = 58668.7215 DIHED = 77503.3278 1-4 NB = 25763.9877 1-4 EEL = 341294.3485 VDWAALS = 216556.2113 EELEC = -2800970.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 68719.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527008.2232 EKtot = 532867.8532 EPtot = -2059876.0764 BOND = 22130.6814 ANGLE = 58296.5624 DIHED = 77463.6037 1-4 NB = 25640.8039 1-4 EEL = 340951.8779 VDWAALS = 217740.8086 EELEC = -2802100.4144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 68720.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527007.5319 EKtot = 532457.7801 EPtot = -2059465.3120 BOND = 22281.8166 ANGLE = 58498.0237 DIHED = 77712.6843 1-4 NB = 25540.3123 1-4 EEL = 340786.3454 VDWAALS = 216964.3369 EELEC = -2801248.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 68721.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527013.0989 EKtot = 533671.6989 EPtot = -2060684.7978 BOND = 21785.1068 ANGLE = 58337.9630 DIHED = 77399.0607 1-4 NB = 25744.2994 1-4 EEL = 341620.6844 VDWAALS = 217626.9450 EELEC = -2803198.8571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 68722.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527006.9275 EKtot = 533144.5147 EPtot = -2060151.4423 BOND = 22153.0548 ANGLE = 58265.2759 DIHED = 77293.8214 1-4 NB = 25736.9232 1-4 EEL = 341048.9278 VDWAALS = 216693.6619 EELEC = -2801343.1074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 68723.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527004.7709 EKtot = 532038.2077 EPtot = -2059042.9786 BOND = 22179.4854 ANGLE = 58521.3315 DIHED = 77280.6388 1-4 NB = 25738.0082 1-4 EEL = 341029.6973 VDWAALS = 217159.6317 EELEC = -2800951.7716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 68724.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527010.8114 EKtot = 532588.6361 EPtot = -2059599.4475 BOND = 22007.2868 ANGLE = 58886.5062 DIHED = 77442.1735 1-4 NB = 25567.2157 1-4 EEL = 341087.9672 VDWAALS = 216842.8352 EELEC = -2801433.4321 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 68725.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527014.8082 EKtot = 532602.1373 EPtot = -2059616.9455 BOND = 22225.5997 ANGLE = 58755.4681 DIHED = 77424.1725 1-4 NB = 25565.2344 1-4 EEL = 340963.4197 VDWAALS = 217138.6871 EELEC = -2801689.5269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 68726.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527017.1686 EKtot = 533179.2684 EPtot = -2060196.4370 BOND = 22204.0009 ANGLE = 58466.1326 DIHED = 77645.7997 1-4 NB = 25670.0912 1-4 EEL = 341101.2394 VDWAALS = 217064.8323 EELEC = -2802348.5329 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 68727.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527013.2716 EKtot = 533201.8923 EPtot = -2060215.1639 BOND = 22078.8041 ANGLE = 58642.0865 DIHED = 77627.3600 1-4 NB = 25647.2255 1-4 EEL = 341016.6367 VDWAALS = 218240.6079 EELEC = -2803467.8846 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 68728.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527017.5034 EKtot = 533147.6917 EPtot = -2060165.1950 BOND = 22159.8767 ANGLE = 58394.6143 DIHED = 77505.3915 1-4 NB = 25676.8176 1-4 EEL = 341081.4560 VDWAALS = 217757.1562 EELEC = -2802740.5073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 68729.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527019.8397 EKtot = 533480.9062 EPtot = -2060500.7460 BOND = 22120.1683 ANGLE = 58688.2663 DIHED = 77469.8969 1-4 NB = 25737.9826 1-4 EEL = 341026.2176 VDWAALS = 217292.0436 EELEC = -2802835.3214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 68730.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527011.1820 EKtot = 532591.9700 EPtot = -2059603.1520 BOND = 22088.4146 ANGLE = 58680.6894 DIHED = 77531.3035 1-4 NB = 25718.4799 1-4 EEL = 341239.2124 VDWAALS = 217556.0641 EELEC = -2802417.3159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 68731.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1527012.0734 EKtot = 533782.8073 EPtot = -2060794.8807 BOND = 22268.8138 ANGLE = 58388.9448 DIHED = 77405.7472 1-4 NB = 25519.7720 1-4 EEL = 341107.4676 VDWAALS = 216576.5015 EELEC = -2802062.1275 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 68732.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527003.2194 EKtot = 532730.9100 EPtot = -2059734.1294 BOND = 22274.2111 ANGLE = 58744.0854 DIHED = 77404.4409 1-4 NB = 25613.1245 1-4 EEL = 341012.3344 VDWAALS = 216696.2156 EELEC = -2801478.5413 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 68733.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527009.3637 EKtot = 533313.6880 EPtot = -2060323.0518 BOND = 21894.5705 ANGLE = 58505.2925 DIHED = 77403.7824 1-4 NB = 25670.9633 1-4 EEL = 341130.5945 VDWAALS = 216088.0068 EELEC = -2801016.2619 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 68734.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527015.1073 EKtot = 532955.9365 EPtot = -2059971.0439 BOND = 22302.9739 ANGLE = 58175.0399 DIHED = 77656.3772 1-4 NB = 25769.9369 1-4 EEL = 341076.1065 VDWAALS = 215977.7884 EELEC = -2800929.2667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4681E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 68735.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527017.9583 EKtot = 532580.5302 EPtot = -2059598.4885 BOND = 21934.7979 ANGLE = 58390.8300 DIHED = 77611.9084 1-4 NB = 25766.6338 1-4 EEL = 340797.1888 VDWAALS = 217288.4905 EELEC = -2801388.3379 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 68736.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527011.1156 EKtot = 532815.0383 EPtot = -2059826.1539 BOND = 21942.3480 ANGLE = 58650.1769 DIHED = 77385.0028 1-4 NB = 25722.1299 1-4 EEL = 341040.0183 VDWAALS = 217478.3419 EELEC = -2802044.1717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 68737.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527013.6329 EKtot = 532809.0744 EPtot = -2059822.7073 BOND = 22172.1172 ANGLE = 58471.5407 DIHED = 77427.3203 1-4 NB = 25811.9881 1-4 EEL = 341244.1539 VDWAALS = 216971.1055 EELEC = -2801920.9330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 68738.000 TEMP(K) = 349.18 PRESS = 0.0 Etot = -1527014.9345 EKtot = 534147.2175 EPtot = -2061162.1520 BOND = 22162.9407 ANGLE = 58270.7544 DIHED = 77537.7700 1-4 NB = 25627.1037 1-4 EEL = 341055.2461 VDWAALS = 217061.8795 EELEC = -2802877.8463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 68739.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527007.0088 EKtot = 532395.8688 EPtot = -2059402.8776 BOND = 22006.8756 ANGLE = 58518.3365 DIHED = 77508.0538 1-4 NB = 25724.2282 1-4 EEL = 341310.7144 VDWAALS = 216439.2782 EELEC = -2800910.3642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 68740.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526999.6816 EKtot = 532803.7295 EPtot = -2059803.4111 BOND = 22241.1779 ANGLE = 58768.9891 DIHED = 77433.2764 1-4 NB = 25634.5309 1-4 EEL = 341086.2715 VDWAALS = 217418.0502 EELEC = -2802385.7072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 68741.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527008.6466 EKtot = 533092.9521 EPtot = -2060101.5987 BOND = 22167.9295 ANGLE = 58535.4491 DIHED = 77653.4148 1-4 NB = 25720.8824 1-4 EEL = 340958.5107 VDWAALS = 216889.1759 EELEC = -2802026.9612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 68742.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527012.3206 EKtot = 532927.7778 EPtot = -2059940.0984 BOND = 22148.7027 ANGLE = 58383.0704 DIHED = 77596.4717 1-4 NB = 25719.7808 1-4 EEL = 341406.4813 VDWAALS = 217346.2342 EELEC = -2802540.8396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 68743.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527011.7800 EKtot = 533171.4419 EPtot = -2060183.2219 BOND = 22081.3971 ANGLE = 58638.0792 DIHED = 77472.0418 1-4 NB = 25690.8271 1-4 EEL = 341499.0224 VDWAALS = 218364.7059 EELEC = -2803929.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 68744.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527015.6083 EKtot = 532437.0009 EPtot = -2059452.6092 BOND = 21923.8421 ANGLE = 58634.2280 DIHED = 77407.7604 1-4 NB = 25819.7669 1-4 EEL = 341150.5228 VDWAALS = 218140.8906 EELEC = -2802529.6201 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 68745.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527016.9721 EKtot = 533014.8308 EPtot = -2060031.8029 BOND = 22025.4700 ANGLE = 58630.1779 DIHED = 77536.8222 1-4 NB = 25705.2047 1-4 EEL = 341110.2629 VDWAALS = 217663.8364 EELEC = -2802703.5768 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5282E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 68746.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527015.2601 EKtot = 533339.5689 EPtot = -2060354.8290 BOND = 22290.8471 ANGLE = 58267.9411 DIHED = 77528.6843 1-4 NB = 25672.7778 1-4 EEL = 341108.2512 VDWAALS = 215880.9524 EELEC = -2801104.2829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 68747.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527009.0554 EKtot = 532084.9956 EPtot = -2059094.0510 BOND = 22124.3385 ANGLE = 58723.5776 DIHED = 77358.6013 1-4 NB = 25711.6058 1-4 EEL = 341040.1097 VDWAALS = 217192.5878 EELEC = -2801244.8718 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4879E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 68748.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527013.5384 EKtot = 532377.3327 EPtot = -2059390.8711 BOND = 21996.7183 ANGLE = 58735.3273 DIHED = 77379.5930 1-4 NB = 25825.8960 1-4 EEL = 341055.9924 VDWAALS = 216657.3197 EELEC = -2801041.7178 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 68749.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527013.4037 EKtot = 532716.2833 EPtot = -2059729.6871 BOND = 21979.0148 ANGLE = 58757.8056 DIHED = 77334.5857 1-4 NB = 25716.1106 1-4 EEL = 341133.6810 VDWAALS = 216567.6819 EELEC = -2801218.5666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 68750.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527011.4084 EKtot = 532669.8264 EPtot = -2059681.2348 BOND = 21798.5461 ANGLE = 58753.0198 DIHED = 77486.3904 1-4 NB = 25648.3220 1-4 EEL = 340914.7927 VDWAALS = 217651.6671 EELEC = -2801933.9730 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 68751.000 TEMP(K) = 349.26 PRESS = 0.0 Etot = -1527011.8377 EKtot = 534275.2510 EPtot = -2061287.0887 BOND = 21935.0237 ANGLE = 58218.8726 DIHED = 77283.2891 1-4 NB = 25710.7998 1-4 EEL = 341252.5021 VDWAALS = 218383.2234 EELEC = -2804070.7993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5158E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 68752.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527009.2455 EKtot = 532988.8590 EPtot = -2059998.1045 BOND = 22095.1411 ANGLE = 58713.4977 DIHED = 77470.7462 1-4 NB = 25621.6595 1-4 EEL = 341210.2413 VDWAALS = 217851.4660 EELEC = -2802960.8564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 68753.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527014.0113 EKtot = 533671.3155 EPtot = -2060685.3268 BOND = 21759.9517 ANGLE = 58603.9350 DIHED = 77582.5481 1-4 NB = 25591.8284 1-4 EEL = 341245.7443 VDWAALS = 218397.3870 EELEC = -2803866.7213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 68754.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527007.1291 EKtot = 532318.4814 EPtot = -2059325.6104 BOND = 22264.5345 ANGLE = 58007.6062 DIHED = 77549.3428 1-4 NB = 25696.3141 1-4 EEL = 341000.0350 VDWAALS = 217090.6031 EELEC = -2800934.0461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 68755.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527005.1244 EKtot = 533163.8519 EPtot = -2060168.9763 BOND = 21896.7026 ANGLE = 58669.9897 DIHED = 77609.2377 1-4 NB = 25597.3870 1-4 EEL = 340970.7539 VDWAALS = 216818.9151 EELEC = -2801731.9622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 68756.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527010.5519 EKtot = 532381.3910 EPtot = -2059391.9429 BOND = 22123.5718 ANGLE = 58545.9961 DIHED = 77486.7048 1-4 NB = 25635.8260 1-4 EEL = 341171.4849 VDWAALS = 217269.4102 EELEC = -2801624.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 68757.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527015.5569 EKtot = 532431.5859 EPtot = -2059447.1428 BOND = 22001.9132 ANGLE = 58328.6951 DIHED = 77661.8298 1-4 NB = 25589.6581 1-4 EEL = 341046.5744 VDWAALS = 217114.7059 EELEC = -2801190.5194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 68758.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527016.8737 EKtot = 533030.0619 EPtot = -2060046.9357 BOND = 22398.7013 ANGLE = 58391.1237 DIHED = 77195.8614 1-4 NB = 25656.5397 1-4 EEL = 341082.0967 VDWAALS = 216659.4150 EELEC = -2801430.6734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 68759.000 TEMP(K) = 347.41 PRESS = 0.0 Etot = -1527008.6279 EKtot = 531439.5867 EPtot = -2058448.2146 BOND = 21859.0182 ANGLE = 58560.4124 DIHED = 77616.7031 1-4 NB = 25782.8538 1-4 EEL = 341166.8355 VDWAALS = 216047.0402 EELEC = -2799481.0777 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 68760.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527007.2080 EKtot = 532339.7967 EPtot = -2059347.0047 BOND = 21845.1397 ANGLE = 58445.8860 DIHED = 77449.5822 1-4 NB = 25669.2794 1-4 EEL = 341396.4334 VDWAALS = 217076.1193 EELEC = -2801229.4446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 68761.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527007.7344 EKtot = 533073.1526 EPtot = -2060080.8870 BOND = 21816.5686 ANGLE = 58518.0440 DIHED = 77580.5246 1-4 NB = 25702.3723 1-4 EEL = 341100.9827 VDWAALS = 216684.9561 EELEC = -2801484.3354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 68762.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527015.6162 EKtot = 533164.8475 EPtot = -2060180.4637 BOND = 22072.2988 ANGLE = 58161.3494 DIHED = 77494.0500 1-4 NB = 25555.4813 1-4 EEL = 340800.6158 VDWAALS = 218164.9492 EELEC = -2802429.2081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 68763.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527006.9541 EKtot = 532759.4711 EPtot = -2059766.4252 BOND = 22068.2363 ANGLE = 58427.9867 DIHED = 77331.8909 1-4 NB = 25666.3374 1-4 EEL = 341074.3909 VDWAALS = 216032.9523 EELEC = -2800368.2196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5220E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 68764.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1527012.1770 EKtot = 533603.3008 EPtot = -2060615.4777 BOND = 21779.0913 ANGLE = 58377.5331 DIHED = 77351.2393 1-4 NB = 25648.8587 1-4 EEL = 341316.5043 VDWAALS = 217632.8241 EELEC = -2802721.5286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 68765.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527005.6743 EKtot = 532420.1434 EPtot = -2059425.8177 BOND = 22089.4118 ANGLE = 58399.7069 DIHED = 77197.4417 1-4 NB = 25727.0254 1-4 EEL = 341367.0692 VDWAALS = 216635.5220 EELEC = -2800841.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 68766.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1527009.5082 EKtot = 533748.7179 EPtot = -2060758.2262 BOND = 22325.1837 ANGLE = 58168.0107 DIHED = 77451.7811 1-4 NB = 25680.1464 1-4 EEL = 341197.8013 VDWAALS = 217208.2409 EELEC = -2802789.3903 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 68767.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527015.7622 EKtot = 533451.8163 EPtot = -2060467.5785 BOND = 22039.7204 ANGLE = 58576.2763 DIHED = 77609.1401 1-4 NB = 25728.1425 1-4 EEL = 340947.2235 VDWAALS = 215732.2547 EELEC = -2801100.3360 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 68768.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527016.1806 EKtot = 533489.7849 EPtot = -2060505.9655 BOND = 22128.9804 ANGLE = 58490.4105 DIHED = 77261.0587 1-4 NB = 25649.2196 1-4 EEL = 341120.9966 VDWAALS = 217530.6012 EELEC = -2802687.2324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5184E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 68769.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527011.7918 EKtot = 532844.8022 EPtot = -2059856.5940 BOND = 21984.7386 ANGLE = 58571.8287 DIHED = 77275.1027 1-4 NB = 25562.2485 1-4 EEL = 341326.0212 VDWAALS = 217286.5241 EELEC = -2801863.0578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 68770.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527011.2973 EKtot = 533067.8578 EPtot = -2060079.1551 BOND = 22115.6420 ANGLE = 58554.8051 DIHED = 77498.5043 1-4 NB = 25574.1825 1-4 EEL = 341224.3790 VDWAALS = 217508.4782 EELEC = -2802555.1462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 68771.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527019.4372 EKtot = 532967.5299 EPtot = -2059986.9670 BOND = 22038.8566 ANGLE = 58616.4148 DIHED = 77395.6524 1-4 NB = 25630.2601 1-4 EEL = 341244.5841 VDWAALS = 217795.4731 EELEC = -2802708.2081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 68772.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527009.3019 EKtot = 532782.3613 EPtot = -2059791.6633 BOND = 22145.2531 ANGLE = 58446.5837 DIHED = 77504.7938 1-4 NB = 25595.4392 1-4 EEL = 341205.4778 VDWAALS = 216337.5755 EELEC = -2801026.7863 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 68773.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527010.3332 EKtot = 533116.3556 EPtot = -2060126.6888 BOND = 22208.7770 ANGLE = 58140.9108 DIHED = 77390.6684 1-4 NB = 25761.4721 1-4 EEL = 341194.0140 VDWAALS = 217345.2892 EELEC = -2802167.8203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 68774.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527011.1269 EKtot = 532796.5998 EPtot = -2059807.7267 BOND = 22000.9191 ANGLE = 58343.4302 DIHED = 77473.9107 1-4 NB = 25659.1677 1-4 EEL = 341483.8602 VDWAALS = 216838.0918 EELEC = -2801607.1064 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 68775.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527008.9179 EKtot = 532818.9397 EPtot = -2059827.8575 BOND = 22058.0864 ANGLE = 58413.9793 DIHED = 77457.1695 1-4 NB = 25685.5999 1-4 EEL = 340886.3086 VDWAALS = 216751.3964 EELEC = -2801080.3978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 68776.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527016.4115 EKtot = 532745.8516 EPtot = -2059762.2630 BOND = 22159.9309 ANGLE = 58578.6610 DIHED = 77429.9918 1-4 NB = 25747.8952 1-4 EEL = 340977.5981 VDWAALS = 218660.5449 EELEC = -2803316.8850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4556E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 68777.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527014.8709 EKtot = 532391.4928 EPtot = -2059406.3637 BOND = 21736.6259 ANGLE = 58885.7679 DIHED = 77463.6745 1-4 NB = 25816.1309 1-4 EEL = 341081.9911 VDWAALS = 217002.3408 EELEC = -2801392.8947 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 68778.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527014.6475 EKtot = 533398.6022 EPtot = -2060413.2497 BOND = 22092.9841 ANGLE = 58433.0193 DIHED = 77560.5405 1-4 NB = 25709.5776 1-4 EEL = 341369.7328 VDWAALS = 217154.7340 EELEC = -2802733.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 68779.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1527018.0898 EKtot = 533739.9883 EPtot = -2060758.0781 BOND = 22246.1580 ANGLE = 58423.3984 DIHED = 77377.5944 1-4 NB = 25666.3289 1-4 EEL = 341041.4819 VDWAALS = 217320.2549 EELEC = -2802833.2946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 68780.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527012.8691 EKtot = 533081.5580 EPtot = -2060094.4271 BOND = 22078.2275 ANGLE = 58658.7668 DIHED = 77422.5737 1-4 NB = 25567.9755 1-4 EEL = 341206.5168 VDWAALS = 217264.0969 EELEC = -2802292.5843 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 68781.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527013.0264 EKtot = 532325.0310 EPtot = -2059338.0574 BOND = 22017.0410 ANGLE = 58678.4243 DIHED = 77659.5322 1-4 NB = 25615.1422 1-4 EEL = 341371.3998 VDWAALS = 217788.2124 EELEC = -2802467.8092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 68782.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527013.2531 EKtot = 533297.6149 EPtot = -2060310.8680 BOND = 21970.6701 ANGLE = 58673.6929 DIHED = 77647.5880 1-4 NB = 25719.7717 1-4 EEL = 341445.8521 VDWAALS = 218178.6199 EELEC = -2803947.0627 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 68783.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527015.4170 EKtot = 532850.7932 EPtot = -2059866.2102 BOND = 22316.5022 ANGLE = 58341.3544 DIHED = 77396.9579 1-4 NB = 25806.6833 1-4 EEL = 341196.9525 VDWAALS = 217083.8067 EELEC = -2802008.4671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4734E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 68784.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527005.7894 EKtot = 532279.4347 EPtot = -2059285.2242 BOND = 22096.3546 ANGLE = 58540.3212 DIHED = 77519.7043 1-4 NB = 25668.9256 1-4 EEL = 341282.8293 VDWAALS = 216523.6230 EELEC = -2800916.9821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 68785.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527005.0114 EKtot = 533303.4478 EPtot = -2060308.4592 BOND = 22271.9090 ANGLE = 58754.5477 DIHED = 77517.1962 1-4 NB = 25699.7070 1-4 EEL = 340988.7608 VDWAALS = 217082.8929 EELEC = -2802623.4728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 68786.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527009.0192 EKtot = 532540.3150 EPtot = -2059549.3342 BOND = 22248.3433 ANGLE = 58708.3737 DIHED = 77386.1896 1-4 NB = 25660.4221 1-4 EEL = 341247.8316 VDWAALS = 217404.2961 EELEC = -2802204.7907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 68787.000 TEMP(K) = 347.69 PRESS = 0.0 Etot = -1527011.1076 EKtot = 531872.8822 EPtot = -2058883.9898 BOND = 22187.1372 ANGLE = 58486.9544 DIHED = 77537.4587 1-4 NB = 25631.8477 1-4 EEL = 341426.3447 VDWAALS = 216400.6096 EELEC = -2800554.3421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 68788.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527012.4646 EKtot = 533264.9939 EPtot = -2060277.4585 BOND = 22211.8609 ANGLE = 58520.6503 DIHED = 77442.8751 1-4 NB = 25623.3815 1-4 EEL = 341123.0490 VDWAALS = 217849.4047 EELEC = -2803048.6801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 68789.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527017.3839 EKtot = 533145.8560 EPtot = -2060163.2399 BOND = 22107.9295 ANGLE = 58414.4835 DIHED = 77665.5957 1-4 NB = 25747.0748 1-4 EEL = 341225.8539 VDWAALS = 217515.7045 EELEC = -2802839.8818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 68790.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527016.4324 EKtot = 532954.2640 EPtot = -2059970.6963 BOND = 22074.6350 ANGLE = 58461.5240 DIHED = 77564.8523 1-4 NB = 25667.3842 1-4 EEL = 341170.2955 VDWAALS = 217956.8861 EELEC = -2802866.2734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 68791.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527012.2268 EKtot = 532609.7169 EPtot = -2059621.9437 BOND = 22094.7916 ANGLE = 58704.9795 DIHED = 77497.9747 1-4 NB = 25794.6646 1-4 EEL = 341345.7939 VDWAALS = 217460.0777 EELEC = -2802520.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 68792.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527016.2281 EKtot = 532426.9866 EPtot = -2059443.2147 BOND = 22143.1050 ANGLE = 58641.4277 DIHED = 77546.8725 1-4 NB = 25690.2514 1-4 EEL = 341173.5883 VDWAALS = 217925.0840 EELEC = -2802563.5435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5381E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 68793.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527012.3019 EKtot = 533205.0286 EPtot = -2060217.3305 BOND = 22217.6412 ANGLE = 58471.2474 DIHED = 77380.2540 1-4 NB = 25804.8025 1-4 EEL = 341493.9324 VDWAALS = 216410.5307 EELEC = -2801995.7387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 68794.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527012.3631 EKtot = 532904.3476 EPtot = -2059916.7107 BOND = 21988.4817 ANGLE = 58387.8190 DIHED = 77413.6561 1-4 NB = 25759.4395 1-4 EEL = 341223.0613 VDWAALS = 217452.3995 EELEC = -2802141.5679 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 68795.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527007.3882 EKtot = 532498.8776 EPtot = -2059506.2658 BOND = 22248.8996 ANGLE = 58600.3516 DIHED = 77466.6950 1-4 NB = 25752.3628 1-4 EEL = 341240.7070 VDWAALS = 216585.1470 EELEC = -2801400.4286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 68796.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1527011.9829 EKtot = 533699.0539 EPtot = -2060711.0368 BOND = 21998.5278 ANGLE = 58326.9405 DIHED = 77446.2834 1-4 NB = 25575.8666 1-4 EEL = 341651.9195 VDWAALS = 216950.8965 EELEC = -2802661.4712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4889E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 68797.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527010.1629 EKtot = 532598.3857 EPtot = -2059608.5486 BOND = 22025.6924 ANGLE = 58188.9172 DIHED = 77447.7403 1-4 NB = 25741.1427 1-4 EEL = 341280.2440 VDWAALS = 216202.7446 EELEC = -2800495.0297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 68798.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527009.9002 EKtot = 532446.0857 EPtot = -2059455.9860 BOND = 21688.4851 ANGLE = 58758.5371 DIHED = 77496.6880 1-4 NB = 25785.9602 1-4 EEL = 341502.0364 VDWAALS = 216930.2711 EELEC = -2801617.9640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 68799.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527012.2628 EKtot = 532954.0628 EPtot = -2059966.3256 BOND = 22050.7566 ANGLE = 58399.2061 DIHED = 77482.5589 1-4 NB = 25723.7720 1-4 EEL = 341258.3750 VDWAALS = 216649.6952 EELEC = -2801530.6895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 68800.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1527010.7117 EKtot = 533378.2509 EPtot = -2060388.9626 BOND = 22174.1651 ANGLE = 58558.0362 DIHED = 77513.8285 1-4 NB = 25671.3003 1-4 EEL = 341234.6073 VDWAALS = 217112.4483 EELEC = -2802653.3484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 68801.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527006.8497 EKtot = 532855.9715 EPtot = -2059862.8212 BOND = 22156.8517 ANGLE = 58899.7590 DIHED = 77544.3335 1-4 NB = 25614.1462 1-4 EEL = 341326.9060 VDWAALS = 217935.9641 EELEC = -2803340.7816 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 68802.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527010.4574 EKtot = 532801.6546 EPtot = -2059812.1120 BOND = 22085.4067 ANGLE = 58263.2595 DIHED = 77722.7606 1-4 NB = 25757.6408 1-4 EEL = 341041.5530 VDWAALS = 217160.0458 EELEC = -2801842.7784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 68803.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527008.1475 EKtot = 533450.9012 EPtot = -2060459.0487 BOND = 22097.6812 ANGLE = 58721.2825 DIHED = 77568.8201 1-4 NB = 25653.0864 1-4 EEL = 341242.5594 VDWAALS = 218451.9276 EELEC = -2804194.4059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 68804.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527011.0527 EKtot = 532336.4312 EPtot = -2059347.4839 BOND = 21931.8681 ANGLE = 58891.9622 DIHED = 77599.2145 1-4 NB = 25591.9334 1-4 EEL = 340959.8622 VDWAALS = 217981.1968 EELEC = -2802303.5212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4439E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 68805.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527005.4538 EKtot = 532576.3757 EPtot = -2059581.8296 BOND = 22098.0194 ANGLE = 58576.7203 DIHED = 77533.6858 1-4 NB = 25700.5825 1-4 EEL = 341298.1644 VDWAALS = 218693.8230 EELEC = -2803482.8248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 68806.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527005.7493 EKtot = 532620.4540 EPtot = -2059626.2034 BOND = 22186.1775 ANGLE = 58470.2414 DIHED = 77537.0519 1-4 NB = 25623.4141 1-4 EEL = 340979.1669 VDWAALS = 217227.5492 EELEC = -2801649.8045 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 68807.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527007.5394 EKtot = 532882.7716 EPtot = -2059890.3110 BOND = 22031.5901 ANGLE = 58495.2286 DIHED = 77636.9021 1-4 NB = 25669.5333 1-4 EEL = 341232.4085 VDWAALS = 216232.2908 EELEC = -2801188.2642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 68808.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527008.6665 EKtot = 532513.1935 EPtot = -2059521.8600 BOND = 21972.9735 ANGLE = 58323.6771 DIHED = 77726.8880 1-4 NB = 25697.6068 1-4 EEL = 341181.7921 VDWAALS = 218250.7298 EELEC = -2802675.5273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 68809.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527012.0655 EKtot = 533050.0776 EPtot = -2060062.1430 BOND = 22021.8391 ANGLE = 58389.2840 DIHED = 77602.9671 1-4 NB = 25799.3552 1-4 EEL = 341038.2405 VDWAALS = 218035.3074 EELEC = -2802949.1364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 68810.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527011.3879 EKtot = 533251.8988 EPtot = -2060263.2867 BOND = 21799.8789 ANGLE = 58408.2319 DIHED = 77504.1431 1-4 NB = 25630.7959 1-4 EEL = 341173.6280 VDWAALS = 216497.0274 EELEC = -2801276.9919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 68811.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1527013.7761 EKtot = 533664.7390 EPtot = -2060678.5151 BOND = 21989.6423 ANGLE = 58184.1379 DIHED = 77400.6908 1-4 NB = 25681.8349 1-4 EEL = 340945.7022 VDWAALS = 217892.0795 EELEC = -2802772.6027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4978E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 68812.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527011.8035 EKtot = 532224.5057 EPtot = -2059236.3091 BOND = 21943.7130 ANGLE = 58169.7571 DIHED = 77677.7135 1-4 NB = 25736.1730 1-4 EEL = 341149.2694 VDWAALS = 216844.1747 EELEC = -2800757.1099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 68813.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527010.9019 EKtot = 532489.3944 EPtot = -2059500.2963 BOND = 21948.3863 ANGLE = 58453.4137 DIHED = 77668.0160 1-4 NB = 25692.3095 1-4 EEL = 341244.1618 VDWAALS = 217368.5717 EELEC = -2801875.1554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 68814.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527006.9284 EKtot = 532709.9510 EPtot = -2059716.8794 BOND = 21875.4113 ANGLE = 58457.0512 DIHED = 77572.2146 1-4 NB = 25542.2983 1-4 EEL = 340776.7111 VDWAALS = 215469.4429 EELEC = -2799410.0088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 68815.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527008.4958 EKtot = 532660.4976 EPtot = -2059668.9935 BOND = 21690.9082 ANGLE = 58408.9134 DIHED = 77532.3947 1-4 NB = 25664.1405 1-4 EEL = 341206.5111 VDWAALS = 218211.8397 EELEC = -2802383.7011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 68816.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527003.8389 EKtot = 532581.1301 EPtot = -2059584.9690 BOND = 22147.9067 ANGLE = 58321.7253 DIHED = 77405.3077 1-4 NB = 25683.7057 1-4 EEL = 341443.4598 VDWAALS = 216670.5252 EELEC = -2801257.5993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 68817.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1527010.2563 EKtot = 533631.2005 EPtot = -2060641.4568 BOND = 21937.7123 ANGLE = 58464.5719 DIHED = 77487.1198 1-4 NB = 25676.9828 1-4 EEL = 340946.6099 VDWAALS = 218034.8913 EELEC = -2803189.3449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 68818.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527006.5886 EKtot = 532888.2350 EPtot = -2059894.8235 BOND = 22127.9276 ANGLE = 58355.5045 DIHED = 77505.8126 1-4 NB = 25565.4245 1-4 EEL = 341048.0802 VDWAALS = 217178.9984 EELEC = -2801676.5714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 68819.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527010.5540 EKtot = 533200.3816 EPtot = -2060210.9356 BOND = 22057.2440 ANGLE = 58256.4349 DIHED = 77291.4667 1-4 NB = 25687.6574 1-4 EEL = 341121.7791 VDWAALS = 219141.7810 EELEC = -2803767.2987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 68820.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527011.2790 EKtot = 532955.3158 EPtot = -2059966.5948 BOND = 22054.6300 ANGLE = 58248.7164 DIHED = 77340.3847 1-4 NB = 25762.1053 1-4 EEL = 341192.8309 VDWAALS = 216975.8502 EELEC = -2801541.1121 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4751E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 68821.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527010.0856 EKtot = 532552.7183 EPtot = -2059562.8039 BOND = 21907.3277 ANGLE = 58545.4514 DIHED = 77482.5564 1-4 NB = 25670.7207 1-4 EEL = 341129.3758 VDWAALS = 216590.6292 EELEC = -2800888.8651 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 68822.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527006.1645 EKtot = 532703.0664 EPtot = -2059709.2308 BOND = 22155.9076 ANGLE = 58448.1316 DIHED = 77456.8895 1-4 NB = 25645.6839 1-4 EEL = 340874.4166 VDWAALS = 217004.6778 EELEC = -2801294.9377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5116E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 68823.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527014.9600 EKtot = 533489.7696 EPtot = -2060504.7296 BOND = 21985.4706 ANGLE = 58244.0695 DIHED = 77453.6123 1-4 NB = 25697.3610 1-4 EEL = 341279.8865 VDWAALS = 216671.5262 EELEC = -2801836.6558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 68824.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527009.4016 EKtot = 532946.9769 EPtot = -2059956.3784 BOND = 22139.3978 ANGLE = 58142.9769 DIHED = 77699.2945 1-4 NB = 25644.8913 1-4 EEL = 341156.2772 VDWAALS = 218028.4378 EELEC = -2802767.6540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 68825.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527010.3072 EKtot = 533498.8620 EPtot = -2060509.1692 BOND = 22112.5786 ANGLE = 58621.8650 DIHED = 77456.2670 1-4 NB = 25525.6707 1-4 EEL = 341076.6659 VDWAALS = 217125.3752 EELEC = -2802427.5916 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 68826.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1527003.8787 EKtot = 533740.7347 EPtot = -2060744.6134 BOND = 21807.0460 ANGLE = 58552.5764 DIHED = 77491.5857 1-4 NB = 25850.4547 1-4 EEL = 341472.4720 VDWAALS = 217670.6258 EELEC = -2803589.3740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 68827.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527005.8041 EKtot = 532610.8439 EPtot = -2059616.6481 BOND = 22140.1037 ANGLE = 58410.4588 DIHED = 77403.9913 1-4 NB = 25722.1782 1-4 EEL = 341061.7066 VDWAALS = 217732.4572 EELEC = -2802087.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 68828.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527006.7183 EKtot = 532927.9868 EPtot = -2059934.7051 BOND = 22213.3956 ANGLE = 58595.0112 DIHED = 77582.4278 1-4 NB = 25545.2446 1-4 EEL = 341165.3332 VDWAALS = 217826.9332 EELEC = -2802863.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4735E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 68829.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527005.9539 EKtot = 533487.4815 EPtot = -2060493.4353 BOND = 22074.7876 ANGLE = 58612.6394 DIHED = 77490.9916 1-4 NB = 25602.3757 1-4 EEL = 340971.5598 VDWAALS = 218938.2230 EELEC = -2804184.0124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 68830.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527005.9520 EKtot = 532712.5864 EPtot = -2059718.5384 BOND = 22065.2195 ANGLE = 58171.7354 DIHED = 77328.4344 1-4 NB = 25683.1797 1-4 EEL = 341084.5529 VDWAALS = 217891.0582 EELEC = -2801942.7185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 68831.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527006.9614 EKtot = 532327.8664 EPtot = -2059334.8278 BOND = 22190.5843 ANGLE = 58856.2371 DIHED = 77553.6602 1-4 NB = 25713.2727 1-4 EEL = 340878.9390 VDWAALS = 216793.8774 EELEC = -2801321.3984 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 68832.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527009.3502 EKtot = 532378.8979 EPtot = -2059388.2480 BOND = 22039.5790 ANGLE = 58731.2784 DIHED = 77514.0348 1-4 NB = 25660.5420 1-4 EEL = 341023.5011 VDWAALS = 217989.3860 EELEC = -2802346.5693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 68833.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527008.9089 EKtot = 532191.8133 EPtot = -2059200.7222 BOND = 21917.0714 ANGLE = 58596.3146 DIHED = 77548.4003 1-4 NB = 25552.8303 1-4 EEL = 341004.9192 VDWAALS = 216855.0670 EELEC = -2800675.3249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 68834.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1527009.9021 EKtot = 533723.0894 EPtot = -2060732.9914 BOND = 21987.5312 ANGLE = 58623.0065 DIHED = 77296.5292 1-4 NB = 25726.1506 1-4 EEL = 340995.9303 VDWAALS = 216029.6349 EELEC = -2801391.7742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 68835.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527003.9199 EKtot = 532758.8647 EPtot = -2059762.7846 BOND = 21888.3200 ANGLE = 59120.0289 DIHED = 77558.6987 1-4 NB = 25695.2604 1-4 EEL = 341013.9193 VDWAALS = 217297.8755 EELEC = -2802336.8874 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 68836.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527008.0534 EKtot = 532225.0397 EPtot = -2059233.0931 BOND = 22178.7663 ANGLE = 58434.8671 DIHED = 77561.7722 1-4 NB = 25670.8547 1-4 EEL = 341253.9428 VDWAALS = 216024.2685 EELEC = -2800357.5647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 68837.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527008.5630 EKtot = 532649.6439 EPtot = -2059658.2069 BOND = 21990.7431 ANGLE = 58306.2435 DIHED = 77393.6183 1-4 NB = 25694.0638 1-4 EEL = 340972.4724 VDWAALS = 217284.7002 EELEC = -2801300.0482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 68838.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527003.4583 EKtot = 532779.7270 EPtot = -2059783.1853 BOND = 22151.1393 ANGLE = 58495.6974 DIHED = 77520.8923 1-4 NB = 25680.2930 1-4 EEL = 341261.9941 VDWAALS = 217459.0739 EELEC = -2802352.2753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 68839.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527005.7206 EKtot = 533049.9794 EPtot = -2060055.7000 BOND = 21877.0513 ANGLE = 58223.7492 DIHED = 77438.4510 1-4 NB = 25776.4757 1-4 EEL = 341184.5575 VDWAALS = 217244.4134 EELEC = -2801800.3983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 68840.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527004.1037 EKtot = 532313.8881 EPtot = -2059317.9918 BOND = 22373.6898 ANGLE = 58587.0017 DIHED = 77404.1155 1-4 NB = 25499.1893 1-4 EEL = 341033.7969 VDWAALS = 216168.2982 EELEC = -2800384.0833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 68841.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527004.4691 EKtot = 533562.1774 EPtot = -2060566.6465 BOND = 22088.3841 ANGLE = 58403.4873 DIHED = 77382.9733 1-4 NB = 25805.9638 1-4 EEL = 341414.3933 VDWAALS = 216607.3919 EELEC = -2802269.2402 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 68842.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527006.6044 EKtot = 532795.8708 EPtot = -2059802.4752 BOND = 22234.7481 ANGLE = 58368.5742 DIHED = 77516.9488 1-4 NB = 25683.0573 1-4 EEL = 341001.6233 VDWAALS = 218212.2043 EELEC = -2802819.6312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 68843.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527009.3996 EKtot = 532868.5999 EPtot = -2059877.9995 BOND = 22095.1265 ANGLE = 58477.3068 DIHED = 77243.5297 1-4 NB = 25684.4809 1-4 EEL = 341356.4204 VDWAALS = 216539.5230 EELEC = -2801274.3868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 68844.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527011.2146 EKtot = 533077.8151 EPtot = -2060089.0297 BOND = 21967.2963 ANGLE = 58318.9076 DIHED = 77435.6482 1-4 NB = 25741.8184 1-4 EEL = 341091.7722 VDWAALS = 218308.2670 EELEC = -2802952.7394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5327E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 68845.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527012.2423 EKtot = 533258.7224 EPtot = -2060270.9647 BOND = 22152.8996 ANGLE = 58594.7222 DIHED = 77541.7304 1-4 NB = 25644.4438 1-4 EEL = 341460.2823 VDWAALS = 217837.2099 EELEC = -2803502.2529 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 68846.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527004.9462 EKtot = 533320.8985 EPtot = -2060325.8448 BOND = 21894.1477 ANGLE = 58653.5573 DIHED = 77393.4237 1-4 NB = 25701.3229 1-4 EEL = 341205.0593 VDWAALS = 216856.2599 EELEC = -2802029.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 68847.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527008.2211 EKtot = 533152.3456 EPtot = -2060160.5667 BOND = 22023.7978 ANGLE = 58712.9498 DIHED = 77515.1327 1-4 NB = 25638.9763 1-4 EEL = 341269.6360 VDWAALS = 218234.1568 EELEC = -2803555.2160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4829E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 68848.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527005.0217 EKtot = 532386.0949 EPtot = -2059391.1166 BOND = 22055.0390 ANGLE = 58476.8201 DIHED = 77507.1176 1-4 NB = 25661.3009 1-4 EEL = 341309.8199 VDWAALS = 217726.6384 EELEC = -2802127.8524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 68849.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527010.1111 EKtot = 533144.9337 EPtot = -2060155.0447 BOND = 22086.1711 ANGLE = 58368.7798 DIHED = 77533.1705 1-4 NB = 25708.5525 1-4 EEL = 341570.6718 VDWAALS = 217760.5640 EELEC = -2803182.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 68850.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527013.9673 EKtot = 532932.4798 EPtot = -2059946.4471 BOND = 22156.0645 ANGLE = 58250.9151 DIHED = 77441.8865 1-4 NB = 25831.4457 1-4 EEL = 341129.3452 VDWAALS = 216669.5713 EELEC = -2801425.6754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 68851.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527008.1262 EKtot = 532776.2371 EPtot = -2059784.3634 BOND = 22130.8038 ANGLE = 58249.1926 DIHED = 77741.5823 1-4 NB = 25756.7405 1-4 EEL = 341299.8797 VDWAALS = 217982.2395 EELEC = -2802944.8018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 68852.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527012.6215 EKtot = 533674.8326 EPtot = -2060687.4541 BOND = 21890.9225 ANGLE = 58322.1298 DIHED = 77489.6556 1-4 NB = 25739.3182 1-4 EEL = 341309.6527 VDWAALS = 217704.7395 EELEC = -2803143.8724 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 68853.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1527014.8808 EKtot = 533667.5513 EPtot = -2060682.4321 BOND = 21902.4778 ANGLE = 58340.1203 DIHED = 77421.3198 1-4 NB = 25671.9603 1-4 EEL = 341172.5712 VDWAALS = 217027.2609 EELEC = -2802218.1425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 68854.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527006.9604 EKtot = 532733.6746 EPtot = -2059740.6350 BOND = 22037.9470 ANGLE = 58040.9039 DIHED = 77508.3879 1-4 NB = 25726.4643 1-4 EEL = 341588.5123 VDWAALS = 216730.5368 EELEC = -2801373.3872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 68855.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527003.6332 EKtot = 532992.4575 EPtot = -2059996.0907 BOND = 22247.9037 ANGLE = 58524.3039 DIHED = 77430.8445 1-4 NB = 25583.1342 1-4 EEL = 341220.9111 VDWAALS = 218378.9662 EELEC = -2803382.1542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 68856.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527004.5504 EKtot = 532299.7166 EPtot = -2059304.2670 BOND = 22114.4749 ANGLE = 58440.8857 DIHED = 77494.0990 1-4 NB = 25710.1606 1-4 EEL = 341150.0734 VDWAALS = 218701.6333 EELEC = -2802915.5938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4484E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 68857.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527005.6545 EKtot = 533183.1687 EPtot = -2060188.8232 BOND = 21933.7799 ANGLE = 58357.5752 DIHED = 77531.9097 1-4 NB = 25694.4273 1-4 EEL = 341147.0863 VDWAALS = 217774.0390 EELEC = -2802627.6406 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 68858.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527005.5458 EKtot = 533223.8596 EPtot = -2060229.4054 BOND = 21963.7360 ANGLE = 58574.2366 DIHED = 77306.6022 1-4 NB = 25583.5260 1-4 EEL = 341325.6832 VDWAALS = 216390.5446 EELEC = -2801373.7339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 68859.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527006.1436 EKtot = 532968.8524 EPtot = -2059974.9960 BOND = 22036.0045 ANGLE = 58432.9044 DIHED = 77279.1083 1-4 NB = 25683.8621 1-4 EEL = 341155.3315 VDWAALS = 217666.0094 EELEC = -2802228.2162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 68860.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527010.0977 EKtot = 533333.8043 EPtot = -2060343.9021 BOND = 22150.6063 ANGLE = 58103.9866 DIHED = 77453.5652 1-4 NB = 25669.9431 1-4 EEL = 341224.0866 VDWAALS = 217924.3689 EELEC = -2802870.4587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4413E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 68861.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527008.8784 EKtot = 533448.3518 EPtot = -2060457.2302 BOND = 21858.3685 ANGLE = 58162.4317 DIHED = 77498.4880 1-4 NB = 25658.2720 1-4 EEL = 340919.5468 VDWAALS = 218791.3947 EELEC = -2803345.7319 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5064E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 68862.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527010.7503 EKtot = 533238.0604 EPtot = -2060248.8107 BOND = 22059.0278 ANGLE = 58225.0312 DIHED = 77379.9805 1-4 NB = 25712.7071 1-4 EEL = 341358.4037 VDWAALS = 218251.3855 EELEC = -2803235.3465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 68863.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527012.3121 EKtot = 532663.0226 EPtot = -2059675.3348 BOND = 21973.9295 ANGLE = 58576.3571 DIHED = 77428.6112 1-4 NB = 25740.5805 1-4 EEL = 341209.3992 VDWAALS = 218394.1901 EELEC = -2802998.4024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 68864.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1527001.4907 EKtot = 531921.3911 EPtot = -2058922.8818 BOND = 21807.0878 ANGLE = 58587.5726 DIHED = 77625.6260 1-4 NB = 25674.0397 1-4 EEL = 341439.8495 VDWAALS = 218302.2449 EELEC = -2802359.3021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 68865.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527000.9405 EKtot = 533059.7083 EPtot = -2060060.6488 BOND = 21987.5301 ANGLE = 58634.9170 DIHED = 77429.6413 1-4 NB = 25571.7527 1-4 EEL = 340955.1948 VDWAALS = 216286.1339 EELEC = -2800925.8185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 68866.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527006.6385 EKtot = 532529.7126 EPtot = -2059536.3512 BOND = 21983.4045 ANGLE = 59000.2561 DIHED = 77322.6447 1-4 NB = 25468.1495 1-4 EEL = 340888.3623 VDWAALS = 217852.0865 EELEC = -2802051.2548 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 68867.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527009.4232 EKtot = 533257.9115 EPtot = -2060267.3347 BOND = 22075.5245 ANGLE = 58714.3487 DIHED = 77591.2569 1-4 NB = 25530.8962 1-4 EEL = 340954.5034 VDWAALS = 216849.8308 EELEC = -2801983.6952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 68868.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527005.8271 EKtot = 533059.6189 EPtot = -2060065.4460 BOND = 22064.0689 ANGLE = 58554.5586 DIHED = 77512.7229 1-4 NB = 25737.5376 1-4 EEL = 340972.4842 VDWAALS = 217976.5451 EELEC = -2802883.3632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 68869.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527005.0739 EKtot = 533714.1349 EPtot = -2060719.2088 BOND = 22086.0754 ANGLE = 58870.5206 DIHED = 77575.3610 1-4 NB = 25748.0845 1-4 EEL = 341454.4276 VDWAALS = 216259.9863 EELEC = -2802713.6641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 68870.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527004.4236 EKtot = 532655.9991 EPtot = -2059660.4228 BOND = 22021.2869 ANGLE = 58425.6715 DIHED = 77435.6519 1-4 NB = 25674.4462 1-4 EEL = 341566.9676 VDWAALS = 217817.5224 EELEC = -2802601.9692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 68871.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527012.3002 EKtot = 532716.1315 EPtot = -2059728.4316 BOND = 22068.8171 ANGLE = 58582.4109 DIHED = 77598.7174 1-4 NB = 25638.9365 1-4 EEL = 341343.3271 VDWAALS = 217214.5060 EELEC = -2802175.1465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5105E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 68872.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527003.7735 EKtot = 532935.7255 EPtot = -2059939.4991 BOND = 22103.1734 ANGLE = 58550.5426 DIHED = 77437.4654 1-4 NB = 25513.7015 1-4 EEL = 341149.2408 VDWAALS = 218390.9282 EELEC = -2803084.5509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 68873.000 TEMP(K) = 347.56 PRESS = 0.0 Etot = -1527003.9464 EKtot = 531679.5470 EPtot = -2058683.4935 BOND = 22054.9440 ANGLE = 58996.3734 DIHED = 77382.9441 1-4 NB = 25553.4319 1-4 EEL = 341019.6443 VDWAALS = 216441.3029 EELEC = -2800132.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 68874.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527002.9976 EKtot = 532967.7255 EPtot = -2059970.7231 BOND = 21988.0900 ANGLE = 58835.4524 DIHED = 77487.0855 1-4 NB = 25645.5142 1-4 EEL = 341187.3467 VDWAALS = 216942.2830 EELEC = -2802056.4950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 68875.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527003.3902 EKtot = 532358.5320 EPtot = -2059361.9221 BOND = 22089.9548 ANGLE = 58714.9379 DIHED = 77491.2499 1-4 NB = 25702.0280 1-4 EEL = 340906.8386 VDWAALS = 216891.8675 EELEC = -2801158.7989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 68876.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527009.2640 EKtot = 532329.8858 EPtot = -2059339.1497 BOND = 22100.8754 ANGLE = 58248.6940 DIHED = 77400.2558 1-4 NB = 25638.7766 1-4 EEL = 341041.6174 VDWAALS = 216849.6592 EELEC = -2800619.0281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 68877.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527008.4999 EKtot = 533197.7569 EPtot = -2060206.2567 BOND = 22048.3656 ANGLE = 58466.0741 DIHED = 77481.3859 1-4 NB = 25606.6829 1-4 EEL = 341194.8612 VDWAALS = 216572.3791 EELEC = -2801576.0056 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 68878.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527003.1940 EKtot = 533058.9480 EPtot = -2060062.1420 BOND = 22154.7333 ANGLE = 58597.6440 DIHED = 77406.6146 1-4 NB = 25557.4373 1-4 EEL = 340844.9147 VDWAALS = 216538.4446 EELEC = -2801161.9305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 68879.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527009.0802 EKtot = 533358.8060 EPtot = -2060367.8862 BOND = 22164.7159 ANGLE = 58427.0261 DIHED = 77420.5866 1-4 NB = 25521.2667 1-4 EEL = 341164.0613 VDWAALS = 216502.0696 EELEC = -2801567.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 68880.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1527009.4244 EKtot = 533830.6992 EPtot = -2060840.1236 BOND = 22094.1511 ANGLE = 58529.5502 DIHED = 77497.8548 1-4 NB = 25619.6062 1-4 EEL = 340927.7153 VDWAALS = 216433.0813 EELEC = -2801942.0825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 68881.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527012.3045 EKtot = 532984.0624 EPtot = -2059996.3669 BOND = 22209.6108 ANGLE = 58345.6895 DIHED = 77529.4300 1-4 NB = 25769.7527 1-4 EEL = 341338.8697 VDWAALS = 217233.7880 EELEC = -2802423.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 68882.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1527015.0512 EKtot = 533962.7578 EPtot = -2060977.8091 BOND = 22010.6337 ANGLE = 58582.4010 DIHED = 77388.7212 1-4 NB = 25661.8916 1-4 EEL = 340910.9717 VDWAALS = 216175.6778 EELEC = -2801708.1061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4536E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 68883.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527013.4727 EKtot = 532378.1100 EPtot = -2059391.5828 BOND = 21870.9494 ANGLE = 58455.3899 DIHED = 77608.0395 1-4 NB = 25747.8036 1-4 EEL = 341344.1442 VDWAALS = 216856.3937 EELEC = -2801274.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 68884.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1527011.4943 EKtot = 533798.3442 EPtot = -2060809.8385 BOND = 22221.2166 ANGLE = 58372.6039 DIHED = 77323.8383 1-4 NB = 25611.5902 1-4 EEL = 340732.1768 VDWAALS = 217060.7586 EELEC = -2802132.0230 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4580E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 68885.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527007.9285 EKtot = 532394.8458 EPtot = -2059402.7743 BOND = 22096.8304 ANGLE = 58415.6000 DIHED = 77477.7446 1-4 NB = 25720.2606 1-4 EEL = 341012.5912 VDWAALS = 218067.9629 EELEC = -2802193.7641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 68886.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527004.2633 EKtot = 533000.2639 EPtot = -2060004.5272 BOND = 21987.2550 ANGLE = 58671.6091 DIHED = 77516.9679 1-4 NB = 25645.0136 1-4 EEL = 340867.5913 VDWAALS = 216538.6869 EELEC = -2801231.6509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 68887.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527012.9154 EKtot = 533475.7761 EPtot = -2060488.6915 BOND = 22274.9345 ANGLE = 58231.8619 DIHED = 77539.7280 1-4 NB = 25639.8487 1-4 EEL = 341377.4921 VDWAALS = 216362.2222 EELEC = -2801914.7790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 68888.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527017.3544 EKtot = 533073.3210 EPtot = -2060090.6754 BOND = 22074.5655 ANGLE = 58279.0893 DIHED = 77468.2792 1-4 NB = 25588.6101 1-4 EEL = 341405.5535 VDWAALS = 216804.4944 EELEC = -2801711.2674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 68889.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527010.8237 EKtot = 532929.2864 EPtot = -2059940.1101 BOND = 22288.4709 ANGLE = 58282.1050 DIHED = 77560.8731 1-4 NB = 25599.8228 1-4 EEL = 341151.7058 VDWAALS = 215808.0974 EELEC = -2800631.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 68890.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527005.7702 EKtot = 532808.1780 EPtot = -2059813.9482 BOND = 22381.9490 ANGLE = 58369.8220 DIHED = 77584.0095 1-4 NB = 25779.5804 1-4 EEL = 341224.3828 VDWAALS = 216115.3985 EELEC = -2801269.0905 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4736E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 68891.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527000.9541 EKtot = 532472.5827 EPtot = -2059473.5369 BOND = 22254.6769 ANGLE = 58325.1815 DIHED = 77422.6033 1-4 NB = 25645.1035 1-4 EEL = 340851.2248 VDWAALS = 216529.0337 EELEC = -2800501.3606 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 68892.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527004.2460 EKtot = 533149.6425 EPtot = -2060153.8885 BOND = 22041.3439 ANGLE = 58305.3302 DIHED = 77709.1412 1-4 NB = 25753.6837 1-4 EEL = 341318.3402 VDWAALS = 217923.2624 EELEC = -2803204.9901 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 68893.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1527012.6328 EKtot = 533766.2929 EPtot = -2060778.9257 BOND = 22046.8868 ANGLE = 58437.9785 DIHED = 77490.9001 1-4 NB = 25601.8819 1-4 EEL = 340949.4645 VDWAALS = 217323.4228 EELEC = -2802629.4603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 68894.000 TEMP(K) = 348.87 PRESS = 0.0 Etot = -1527005.0533 EKtot = 533678.3568 EPtot = -2060683.4101 BOND = 22073.1444 ANGLE = 58537.8557 DIHED = 77325.0381 1-4 NB = 25678.1381 1-4 EEL = 341065.2963 VDWAALS = 217805.6814 EELEC = -2803168.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 68895.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527004.1281 EKtot = 532497.5785 EPtot = -2059501.7065 BOND = 22161.3804 ANGLE = 58561.3879 DIHED = 77527.2617 1-4 NB = 25602.2292 1-4 EEL = 341220.9707 VDWAALS = 215781.2973 EELEC = -2800356.2337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 68896.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526997.9855 EKtot = 532040.0158 EPtot = -2059038.0014 BOND = 22226.4106 ANGLE = 58854.7051 DIHED = 77319.5138 1-4 NB = 25708.3922 1-4 EEL = 341189.3166 VDWAALS = 216886.1085 EELEC = -2801222.4481 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 68897.000 TEMP(K) = 347.78 PRESS = 0.0 Etot = -1526997.2791 EKtot = 532008.0859 EPtot = -2059005.3650 BOND = 22213.8286 ANGLE = 58435.4326 DIHED = 77440.7434 1-4 NB = 25579.3775 1-4 EEL = 341090.9924 VDWAALS = 218180.1974 EELEC = -2801945.9369 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 68898.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527007.5026 EKtot = 532830.5393 EPtot = -2059838.0419 BOND = 22239.8321 ANGLE = 58389.5952 DIHED = 77618.6986 1-4 NB = 25616.5976 1-4 EEL = 340913.5404 VDWAALS = 217090.2896 EELEC = -2801706.5955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 68899.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527008.7503 EKtot = 532431.0012 EPtot = -2059439.7515 BOND = 22038.8911 ANGLE = 58134.6704 DIHED = 77305.2166 1-4 NB = 25678.3682 1-4 EEL = 341339.1104 VDWAALS = 216415.1342 EELEC = -2800351.1424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4583E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 68900.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527006.8761 EKtot = 532780.2875 EPtot = -2059787.1636 BOND = 22151.0869 ANGLE = 58714.1808 DIHED = 77339.4569 1-4 NB = 25618.9485 1-4 EEL = 341431.5543 VDWAALS = 218379.9496 EELEC = -2803422.3405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 68900.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527013.9132 EKtot = 532861.0089 EPtot = -2059874.9221 BOND = 22063.4856 ANGLE = 58496.8431 DIHED = 77481.7321 1-4 NB = 25668.0558 1-4 EEL = 341223.9321 VDWAALS = 217308.5991 EELEC = -2802117.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 68900.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 5.5191 EKtot = 474.7624 EPtot = 475.6080 BOND = 133.2982 ANGLE = 202.5874 DIHED = 101.4931 1-4 NB = 75.5934 1-4 EEL = 187.5588 VDWAALS = 746.0811 EELEC = 956.1356 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.6189 Ewald error estimate: 0.1852E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11881.90 25.81 | Nonbond 32023.97 69.57 | Bond 11.89 0.03 | Angle 97.16 0.21 | Dihedral 387.55 0.84 | Shake 843.20 1.83 | RunMD 783.58 1.70 | Other 0.59 0.00 | ------------------------------ | Total 46029.84 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4361.75 9.48 | Build List 1484.79 3.23 | --------------------------------- | Total 5846.54 12.70 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16452.73 35.74 | Exclude Masked 443.14 0.96 | Other 1463.78 3.18 | --------------------------------- | Total 18359.66 39.89 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 520.58 1.13 | Grid Charges 549.54 1.19 | Scalar Sum 1976.68 4.29 | Gradient Sum 820.92 1.78 | FFT 3709.98 8.06 | --------------------------------- | Total 7577.70 16.46 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 218.38 0.47 | Image Reassign 20.55 0.04 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 239.70 0.52 | Master Setup CPU time: 5.94 seconds | Master NonSetup CPU time: 48007.94 seconds | Master Total CPU time: 48013.88 seconds 13.34 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 48091 seconds | Master Total wall time: 48097 seconds 13.36 hours