------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 04/17/2009 at 07:49:38 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod58.out | INPCRD: 116_1XCK_apo_temp350_prod57.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod58.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod58.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 = 79600.000 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) = 79601.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526756.3341 EKtot = 533321.6914 EPtot = -2060078.0255 BOND = 22056.7035 ANGLE = 58178.6944 DIHED = 77360.5973 1-4 NB = 25794.8843 1-4 EEL = 341655.2635 VDWAALS = 216901.5596 EELEC = -2802025.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 79602.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526746.1028 EKtot = 532393.8280 EPtot = -2059139.9308 BOND = 22031.4736 ANGLE = 59164.4328 DIHED = 77380.3462 1-4 NB = 25625.6159 1-4 EEL = 341230.8510 VDWAALS = 217800.5316 EELEC = -2802373.1820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 79603.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526746.5967 EKtot = 532268.1003 EPtot = -2059014.6970 BOND = 22169.7931 ANGLE = 58661.8722 DIHED = 77471.1268 1-4 NB = 25650.4816 1-4 EEL = 340947.8215 VDWAALS = 216882.3132 EELEC = -2800798.1053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 79604.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526754.2432 EKtot = 533879.8895 EPtot = -2060634.1327 BOND = 22206.4922 ANGLE = 58767.2083 DIHED = 77364.1860 1-4 NB = 25641.2549 1-4 EEL = 341129.5567 VDWAALS = 218171.5823 EELEC = -2803914.4130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4552E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 79605.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526747.0925 EKtot = 533532.6643 EPtot = -2060279.7568 BOND = 22052.2863 ANGLE = 58715.8069 DIHED = 77345.2359 1-4 NB = 25763.2786 1-4 EEL = 341080.7088 VDWAALS = 217232.8791 EELEC = -2802469.9524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 79606.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526745.8407 EKtot = 533067.0909 EPtot = -2059812.9316 BOND = 21955.3673 ANGLE = 58751.0996 DIHED = 77497.5863 1-4 NB = 25774.9438 1-4 EEL = 341191.9626 VDWAALS = 216520.2377 EELEC = -2801504.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4549E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 79607.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526745.7143 EKtot = 533532.5695 EPtot = -2060278.2838 BOND = 22145.1136 ANGLE = 58436.9357 DIHED = 77505.7429 1-4 NB = 25863.8842 1-4 EEL = 341289.7998 VDWAALS = 217291.7277 EELEC = -2802811.4876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 79608.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526750.9778 EKtot = 532691.0005 EPtot = -2059441.9783 BOND = 22102.6093 ANGLE = 58805.1440 DIHED = 77338.4544 1-4 NB = 25678.5845 1-4 EEL = 340952.6254 VDWAALS = 219472.8305 EELEC = -2803792.2263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 79609.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526747.9517 EKtot = 532605.3357 EPtot = -2059353.2874 BOND = 22053.0400 ANGLE = 58747.4028 DIHED = 77342.1257 1-4 NB = 25746.8074 1-4 EEL = 341062.4685 VDWAALS = 217870.8913 EELEC = -2802176.0231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 79610.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526748.3694 EKtot = 532405.7224 EPtot = -2059154.0918 BOND = 21909.5812 ANGLE = 58858.5756 DIHED = 77332.3819 1-4 NB = 25683.3146 1-4 EEL = 341350.3759 VDWAALS = 216259.7460 EELEC = -2800548.0671 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 79611.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526747.7667 EKtot = 533183.2773 EPtot = -2059931.0440 BOND = 22005.6208 ANGLE = 58506.5075 DIHED = 77353.6669 1-4 NB = 25528.4303 1-4 EEL = 341240.8485 VDWAALS = 217872.6853 EELEC = -2802438.8035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 79612.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526748.2526 EKtot = 533289.1876 EPtot = -2060037.4402 BOND = 22128.6918 ANGLE = 58162.6236 DIHED = 77408.3516 1-4 NB = 25669.2256 1-4 EEL = 341280.3164 VDWAALS = 218980.2293 EELEC = -2803666.8784 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 79613.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526742.8140 EKtot = 532067.1201 EPtot = -2058809.9341 BOND = 22033.3639 ANGLE = 58564.2113 DIHED = 77298.1431 1-4 NB = 25666.4436 1-4 EEL = 341117.5290 VDWAALS = 215923.1326 EELEC = -2799412.7576 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 79614.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526747.1385 EKtot = 533341.8051 EPtot = -2060088.9435 BOND = 22087.9429 ANGLE = 58528.3641 DIHED = 77548.9638 1-4 NB = 25497.9934 1-4 EEL = 341178.4084 VDWAALS = 216985.7474 EELEC = -2801916.3635 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 79615.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526753.4484 EKtot = 533694.6142 EPtot = -2060448.0625 BOND = 22146.4339 ANGLE = 58375.7401 DIHED = 77323.5477 1-4 NB = 25681.9043 1-4 EEL = 341209.8373 VDWAALS = 216974.3652 EELEC = -2802159.8911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5223E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 79616.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526745.9911 EKtot = 532867.2721 EPtot = -2059613.2632 BOND = 22240.6228 ANGLE = 58313.4464 DIHED = 77521.9142 1-4 NB = 25595.7292 1-4 EEL = 341521.1591 VDWAALS = 217253.4672 EELEC = -2802059.6022 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 79617.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526752.0765 EKtot = 532736.9586 EPtot = -2059489.0351 BOND = 22042.7415 ANGLE = 58541.0076 DIHED = 77312.2112 1-4 NB = 25721.1647 1-4 EEL = 341103.9232 VDWAALS = 217129.4853 EELEC = -2801339.5685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 79618.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526744.6370 EKtot = 532660.5267 EPtot = -2059405.1637 BOND = 22146.8878 ANGLE = 58530.2807 DIHED = 77306.8767 1-4 NB = 25599.1542 1-4 EEL = 341153.4183 VDWAALS = 216928.9286 EELEC = -2801070.7099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 79619.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526746.8030 EKtot = 532822.8458 EPtot = -2059569.6488 BOND = 22282.6440 ANGLE = 58651.5307 DIHED = 77231.2533 1-4 NB = 25735.0388 1-4 EEL = 341258.5519 VDWAALS = 217561.3078 EELEC = -2802289.9752 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 79620.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526752.4643 EKtot = 532749.0480 EPtot = -2059501.5123 BOND = 21888.9613 ANGLE = 58177.6521 DIHED = 77263.5583 1-4 NB = 25816.5935 1-4 EEL = 341344.6085 VDWAALS = 217410.6102 EELEC = -2801403.4961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4380E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 79621.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526753.7911 EKtot = 532501.5946 EPtot = -2059255.3857 BOND = 22078.8128 ANGLE = 58756.0399 DIHED = 77357.6845 1-4 NB = 25629.4754 1-4 EEL = 341184.0752 VDWAALS = 217390.3144 EELEC = -2801651.7880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4981E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 79622.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526746.7272 EKtot = 533311.6524 EPtot = -2060058.3795 BOND = 22202.4492 ANGLE = 58551.1883 DIHED = 77299.1709 1-4 NB = 25617.7798 1-4 EEL = 340884.4931 VDWAALS = 217368.2108 EELEC = -2801981.6716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 79623.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1526744.7795 EKtot = 531971.3305 EPtot = -2058716.1100 BOND = 22300.0056 ANGLE = 58607.5128 DIHED = 77432.9957 1-4 NB = 25666.5053 1-4 EEL = 341626.1828 VDWAALS = 216455.6763 EELEC = -2800804.9884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 79624.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526752.1498 EKtot = 533449.5593 EPtot = -2060201.7091 BOND = 22140.9970 ANGLE = 58700.2303 DIHED = 77328.5445 1-4 NB = 25646.5040 1-4 EEL = 340872.6501 VDWAALS = 217220.5872 EELEC = -2802111.2223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4255E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 79625.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526750.2262 EKtot = 532796.3335 EPtot = -2059546.5598 BOND = 22044.0329 ANGLE = 58919.3680 DIHED = 77438.8167 1-4 NB = 25606.9808 1-4 EEL = 341283.8776 VDWAALS = 217712.3232 EELEC = -2802551.9589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 79626.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526748.3599 EKtot = 532824.7979 EPtot = -2059573.1578 BOND = 22177.9291 ANGLE = 58286.8774 DIHED = 77231.9364 1-4 NB = 25787.6945 1-4 EEL = 341400.9634 VDWAALS = 216418.6039 EELEC = -2800877.1625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 79627.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526760.0123 EKtot = 533620.4725 EPtot = -2060380.4848 BOND = 22107.4094 ANGLE = 58344.1327 DIHED = 77312.8678 1-4 NB = 25762.1739 1-4 EEL = 341238.1938 VDWAALS = 216991.5175 EELEC = -2802136.7800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 79628.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526756.0276 EKtot = 533489.1586 EPtot = -2060245.1863 BOND = 22141.4802 ANGLE = 58347.4345 DIHED = 77518.2004 1-4 NB = 25554.8497 1-4 EEL = 341380.3946 VDWAALS = 216241.0556 EELEC = -2801428.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4474E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 79629.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526751.8078 EKtot = 532521.6003 EPtot = -2059273.4081 BOND = 21972.0374 ANGLE = 58650.3131 DIHED = 77432.0335 1-4 NB = 25690.6803 1-4 EEL = 341375.0916 VDWAALS = 216706.7103 EELEC = -2801100.2743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 79630.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526742.6426 EKtot = 532592.4260 EPtot = -2059335.0686 BOND = 22309.4204 ANGLE = 59038.4361 DIHED = 77176.6324 1-4 NB = 25683.1296 1-4 EEL = 341288.2796 VDWAALS = 217870.6095 EELEC = -2802701.5762 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 79631.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526755.4189 EKtot = 532993.5698 EPtot = -2059748.9888 BOND = 22207.7540 ANGLE = 58682.5389 DIHED = 77425.9450 1-4 NB = 25763.9847 1-4 EEL = 341224.3642 VDWAALS = 217199.1469 EELEC = -2802252.7225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4528E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 79632.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526759.0394 EKtot = 533788.6658 EPtot = -2060547.7052 BOND = 21973.5783 ANGLE = 58909.1151 DIHED = 77295.0712 1-4 NB = 25689.1334 1-4 EEL = 341091.8510 VDWAALS = 216505.1627 EELEC = -2802011.6169 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 79633.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526753.8475 EKtot = 533092.4590 EPtot = -2059846.3065 BOND = 21997.2681 ANGLE = 58473.8002 DIHED = 77252.9593 1-4 NB = 25703.8204 1-4 EEL = 341339.0023 VDWAALS = 217088.5962 EELEC = -2801701.7532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 79634.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526760.2313 EKtot = 532873.7231 EPtot = -2059633.9543 BOND = 22141.4483 ANGLE = 58263.3416 DIHED = 77670.3318 1-4 NB = 25538.2244 1-4 EEL = 340883.9524 VDWAALS = 217305.6594 EELEC = -2801436.9122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 79635.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526755.0902 EKtot = 532644.0631 EPtot = -2059399.1533 BOND = 22134.6981 ANGLE = 58633.2135 DIHED = 77550.3932 1-4 NB = 25599.1874 1-4 EEL = 341089.1913 VDWAALS = 217090.2277 EELEC = -2801496.0645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 79636.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526756.4074 EKtot = 532735.7255 EPtot = -2059492.1329 BOND = 22064.6189 ANGLE = 58585.8797 DIHED = 77461.8531 1-4 NB = 25721.8113 1-4 EEL = 341212.5188 VDWAALS = 216751.6218 EELEC = -2801290.4364 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 79637.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526749.1259 EKtot = 533775.3529 EPtot = -2060524.4788 BOND = 22211.2514 ANGLE = 58836.3852 DIHED = 77442.7127 1-4 NB = 25663.4340 1-4 EEL = 341123.5933 VDWAALS = 216724.8083 EELEC = -2802526.6636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 79638.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526746.2006 EKtot = 533420.4470 EPtot = -2060166.6476 BOND = 22093.8111 ANGLE = 58609.5001 DIHED = 77457.3540 1-4 NB = 25663.7831 1-4 EEL = 341309.5252 VDWAALS = 216749.0333 EELEC = -2802049.6545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4478E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 79639.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526749.0579 EKtot = 533139.7744 EPtot = -2059888.8323 BOND = 22168.1986 ANGLE = 58794.6779 DIHED = 77303.6916 1-4 NB = 25548.3916 1-4 EEL = 341152.4404 VDWAALS = 216323.5351 EELEC = -2801179.7675 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 79640.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1526745.9107 EKtot = 532058.0901 EPtot = -2058804.0008 BOND = 22232.0978 ANGLE = 58715.6581 DIHED = 77316.6899 1-4 NB = 25654.2106 1-4 EEL = 341101.1340 VDWAALS = 214649.2298 EELEC = -2798473.0210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 79641.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526747.8963 EKtot = 532929.7833 EPtot = -2059677.6796 BOND = 21983.5939 ANGLE = 58733.3462 DIHED = 77245.6835 1-4 NB = 25638.6363 1-4 EEL = 341216.0770 VDWAALS = 218093.5165 EELEC = -2802588.5330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 79642.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526743.3990 EKtot = 533067.5071 EPtot = -2059810.9061 BOND = 22048.1638 ANGLE = 58092.7494 DIHED = 77467.6525 1-4 NB = 25743.2016 1-4 EEL = 341481.3328 VDWAALS = 217532.7402 EELEC = -2802176.7464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 79643.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526750.5280 EKtot = 533745.4581 EPtot = -2060495.9861 BOND = 21951.8988 ANGLE = 58381.1008 DIHED = 77452.9113 1-4 NB = 25586.2517 1-4 EEL = 341266.5728 VDWAALS = 218892.1057 EELEC = -2804026.8271 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4555E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 79644.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1526752.2483 EKtot = 533868.3575 EPtot = -2060620.6058 BOND = 22156.0762 ANGLE = 58553.5485 DIHED = 77175.5986 1-4 NB = 25559.6254 1-4 EEL = 341178.2720 VDWAALS = 217013.5767 EELEC = -2802257.3031 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 79645.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526748.6800 EKtot = 533293.1139 EPtot = -2060041.7940 BOND = 21998.7383 ANGLE = 58540.2413 DIHED = 77474.7304 1-4 NB = 25822.6497 1-4 EEL = 341454.0791 VDWAALS = 217046.4482 EELEC = -2802378.6809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4590E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 79646.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526751.9832 EKtot = 532555.3571 EPtot = -2059307.3403 BOND = 22154.6413 ANGLE = 58472.8156 DIHED = 77460.6984 1-4 NB = 25760.7187 1-4 EEL = 341343.5813 VDWAALS = 218016.4544 EELEC = -2802516.2500 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 79647.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526752.9655 EKtot = 533794.8949 EPtot = -2060547.8605 BOND = 21838.3012 ANGLE = 58783.1829 DIHED = 77336.1425 1-4 NB = 25848.9739 1-4 EEL = 341327.9128 VDWAALS = 217591.0118 EELEC = -2803273.3855 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 79648.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526745.0018 EKtot = 532182.4866 EPtot = -2058927.4884 BOND = 22288.6513 ANGLE = 58650.7004 DIHED = 77587.9257 1-4 NB = 25701.8608 1-4 EEL = 341197.8860 VDWAALS = 216676.8317 EELEC = -2801031.3442 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 79649.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526742.0702 EKtot = 533436.7850 EPtot = -2060178.8552 BOND = 21977.1112 ANGLE = 58751.4002 DIHED = 77303.3872 1-4 NB = 25740.1227 1-4 EEL = 341340.8889 VDWAALS = 215516.0457 EELEC = -2800807.8111 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 79650.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526743.5342 EKtot = 532482.7937 EPtot = -2059226.3279 BOND = 22074.3667 ANGLE = 58706.8851 DIHED = 77325.0332 1-4 NB = 25787.0924 1-4 EEL = 341321.2879 VDWAALS = 216709.3778 EELEC = -2801150.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 79651.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526749.6097 EKtot = 532916.7956 EPtot = -2059666.4053 BOND = 22138.5135 ANGLE = 58267.0429 DIHED = 77259.0599 1-4 NB = 25604.6643 1-4 EEL = 341187.2419 VDWAALS = 216289.8385 EELEC = -2800412.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 79652.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526745.7753 EKtot = 533410.4795 EPtot = -2060156.2548 BOND = 21912.5139 ANGLE = 58473.2663 DIHED = 77406.9976 1-4 NB = 25558.3548 1-4 EEL = 341251.9635 VDWAALS = 215826.0826 EELEC = -2800585.4336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 79653.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1526749.1412 EKtot = 532347.9466 EPtot = -2059097.0879 BOND = 22025.8093 ANGLE = 58586.7693 DIHED = 77373.5132 1-4 NB = 25608.0712 1-4 EEL = 341118.7641 VDWAALS = 216886.9687 EELEC = -2800696.9836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 79654.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526748.1152 EKtot = 533624.7098 EPtot = -2060372.8250 BOND = 22095.3421 ANGLE = 58495.3962 DIHED = 77488.8680 1-4 NB = 25635.1386 1-4 EEL = 341246.3231 VDWAALS = 217673.5402 EELEC = -2803007.4332 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 79655.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526740.6142 EKtot = 532949.9553 EPtot = -2059690.5695 BOND = 21991.6745 ANGLE = 58621.2973 DIHED = 77429.9465 1-4 NB = 25659.6419 1-4 EEL = 341154.7311 VDWAALS = 217168.3823 EELEC = -2801716.2431 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 79656.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1526748.9295 EKtot = 532070.2284 EPtot = -2058819.1580 BOND = 22160.1965 ANGLE = 58433.5804 DIHED = 77523.7261 1-4 NB = 25684.0354 1-4 EEL = 341180.1550 VDWAALS = 217162.2391 EELEC = -2800963.0904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 79657.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526752.0581 EKtot = 533685.4021 EPtot = -2060437.4602 BOND = 22001.2142 ANGLE = 58479.9228 DIHED = 77307.1096 1-4 NB = 25753.6997 1-4 EEL = 341148.3509 VDWAALS = 218241.1273 EELEC = -2803368.8847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 79658.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526744.2652 EKtot = 533014.3304 EPtot = -2059758.5955 BOND = 22123.8721 ANGLE = 58304.4659 DIHED = 77379.0544 1-4 NB = 25612.3417 1-4 EEL = 341016.9058 VDWAALS = 216502.6180 EELEC = -2800697.8535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 79659.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526750.0242 EKtot = 533887.9002 EPtot = -2060637.9245 BOND = 22081.1911 ANGLE = 58410.6651 DIHED = 77301.6292 1-4 NB = 25717.5432 1-4 EEL = 341334.6478 VDWAALS = 217217.7118 EELEC = -2802701.3127 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 79660.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526752.8883 EKtot = 533476.4014 EPtot = -2060229.2896 BOND = 22041.1147 ANGLE = 58242.0701 DIHED = 77466.1619 1-4 NB = 25781.1544 1-4 EEL = 341388.4879 VDWAALS = 218749.3048 EELEC = -2803897.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 79661.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526741.9110 EKtot = 533211.3890 EPtot = -2059953.3000 BOND = 22203.0505 ANGLE = 59139.4948 DIHED = 77328.3085 1-4 NB = 25631.6466 1-4 EEL = 341142.7026 VDWAALS = 217384.8662 EELEC = -2802783.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 79662.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526752.0044 EKtot = 533801.8651 EPtot = -2060553.8695 BOND = 22047.0702 ANGLE = 58382.0586 DIHED = 77412.0191 1-4 NB = 25680.5912 1-4 EEL = 341484.8539 VDWAALS = 217191.2141 EELEC = -2802751.6766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 79663.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526751.3067 EKtot = 532893.1197 EPtot = -2059644.4263 BOND = 21911.7789 ANGLE = 58951.4047 DIHED = 77664.8456 1-4 NB = 25659.6228 1-4 EEL = 341039.6114 VDWAALS = 216621.9692 EELEC = -2801493.6590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 79664.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526754.6234 EKtot = 532869.2402 EPtot = -2059623.8636 BOND = 21989.1918 ANGLE = 58395.2328 DIHED = 77368.6776 1-4 NB = 25617.4758 1-4 EEL = 341300.4148 VDWAALS = 217256.4222 EELEC = -2801551.2786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 79665.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526748.0691 EKtot = 532297.6956 EPtot = -2059045.7647 BOND = 21861.8432 ANGLE = 58651.2818 DIHED = 77320.3470 1-4 NB = 25697.9098 1-4 EEL = 341132.4886 VDWAALS = 217088.7092 EELEC = -2800798.3443 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 79666.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526748.6997 EKtot = 533355.1861 EPtot = -2060103.8859 BOND = 21998.8340 ANGLE = 58859.1105 DIHED = 77481.1875 1-4 NB = 25822.9494 1-4 EEL = 341132.4132 VDWAALS = 219067.3899 EELEC = -2804465.7703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 79667.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526753.4476 EKtot = 532881.8207 EPtot = -2059635.2683 BOND = 22212.9555 ANGLE = 58398.1581 DIHED = 77389.5184 1-4 NB = 25739.0275 1-4 EEL = 341339.5621 VDWAALS = 218245.2920 EELEC = -2802959.7818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 79668.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526750.1112 EKtot = 533023.0287 EPtot = -2059773.1398 BOND = 22303.0707 ANGLE = 58539.9727 DIHED = 77387.8184 1-4 NB = 25638.8354 1-4 EEL = 341220.2642 VDWAALS = 217967.9060 EELEC = -2802831.0074 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 79669.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526745.4477 EKtot = 532319.6000 EPtot = -2059065.0477 BOND = 21959.4653 ANGLE = 59081.9421 DIHED = 77403.3619 1-4 NB = 25778.2460 1-4 EEL = 341021.2314 VDWAALS = 216687.4486 EELEC = -2800996.7429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 79670.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526745.9266 EKtot = 532950.7099 EPtot = -2059696.6364 BOND = 22317.7786 ANGLE = 58485.1245 DIHED = 77410.6329 1-4 NB = 25604.3921 1-4 EEL = 341159.6662 VDWAALS = 217269.8279 EELEC = -2801944.0586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 79671.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526744.9643 EKtot = 532691.2854 EPtot = -2059436.2497 BOND = 22007.7149 ANGLE = 58509.8269 DIHED = 77516.9516 1-4 NB = 25714.7263 1-4 EEL = 341003.9526 VDWAALS = 216247.9254 EELEC = -2800437.3474 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 79672.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526745.7522 EKtot = 532407.0432 EPtot = -2059152.7953 BOND = 21875.0782 ANGLE = 58815.8090 DIHED = 77542.6379 1-4 NB = 25744.9882 1-4 EEL = 341122.1119 VDWAALS = 215787.0782 EELEC = -2800040.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5054E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 79673.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526750.7273 EKtot = 533253.8533 EPtot = -2060004.5806 BOND = 22016.3803 ANGLE = 58889.4533 DIHED = 77323.5289 1-4 NB = 25713.1714 1-4 EEL = 341131.5280 VDWAALS = 216791.3188 EELEC = -2801869.9614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 79674.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526749.4597 EKtot = 533833.5749 EPtot = -2060583.0346 BOND = 22064.1312 ANGLE = 58611.6511 DIHED = 77457.1889 1-4 NB = 25657.8451 1-4 EEL = 340862.7540 VDWAALS = 217285.1145 EELEC = -2802521.7193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 79675.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526751.8596 EKtot = 532889.3053 EPtot = -2059641.1649 BOND = 22079.6795 ANGLE = 58447.2015 DIHED = 77550.9967 1-4 NB = 25782.4966 1-4 EEL = 341436.7423 VDWAALS = 216370.6145 EELEC = -2801308.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4657E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 79676.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526751.2876 EKtot = 533378.9221 EPtot = -2060130.2097 BOND = 22193.7856 ANGLE = 58634.6382 DIHED = 77416.1446 1-4 NB = 25611.7285 1-4 EEL = 341151.1408 VDWAALS = 217342.0871 EELEC = -2802479.7345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 79677.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526748.2775 EKtot = 532820.5456 EPtot = -2059568.8231 BOND = 22181.5703 ANGLE = 58572.6667 DIHED = 77463.8838 1-4 NB = 25686.5433 1-4 EEL = 341217.3271 VDWAALS = 217996.9020 EELEC = -2802687.7162 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 79678.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526753.2489 EKtot = 533363.6922 EPtot = -2060116.9411 BOND = 21975.7129 ANGLE = 58868.1862 DIHED = 77389.9420 1-4 NB = 25702.3092 1-4 EEL = 341182.6785 VDWAALS = 217088.2389 EELEC = -2802324.0089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 79679.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526745.6296 EKtot = 532623.9705 EPtot = -2059369.6001 BOND = 22220.9986 ANGLE = 58800.1620 DIHED = 77225.3164 1-4 NB = 25652.7182 1-4 EEL = 341213.0996 VDWAALS = 216770.4715 EELEC = -2801252.3665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 79680.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526744.5087 EKtot = 532439.0168 EPtot = -2059183.5255 BOND = 22289.1091 ANGLE = 58782.2985 DIHED = 77359.7265 1-4 NB = 25759.9077 1-4 EEL = 341191.2581 VDWAALS = 218437.6593 EELEC = -2803003.4847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 79681.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526741.0465 EKtot = 532729.3320 EPtot = -2059470.3785 BOND = 22250.1961 ANGLE = 58853.0190 DIHED = 77307.2945 1-4 NB = 25819.4895 1-4 EEL = 341189.5107 VDWAALS = 216841.8899 EELEC = -2801731.7783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 79682.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526747.2437 EKtot = 532598.2660 EPtot = -2059345.5096 BOND = 22151.8836 ANGLE = 58948.9351 DIHED = 77256.9180 1-4 NB = 25578.6842 1-4 EEL = 340885.9369 VDWAALS = 215998.7712 EELEC = -2800166.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 79683.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526753.3343 EKtot = 532796.4541 EPtot = -2059549.7885 BOND = 22169.1398 ANGLE = 58690.9615 DIHED = 77199.3010 1-4 NB = 25680.9136 1-4 EEL = 341520.8362 VDWAALS = 218127.9418 EELEC = -2802938.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 79684.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526751.1892 EKtot = 532955.7732 EPtot = -2059706.9624 BOND = 22155.4875 ANGLE = 59117.2718 DIHED = 77317.6451 1-4 NB = 25690.6180 1-4 EEL = 341409.3383 VDWAALS = 217034.9183 EELEC = -2802432.2412 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 79685.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526748.6369 EKtot = 532979.2837 EPtot = -2059727.9206 BOND = 22247.4155 ANGLE = 59316.7694 DIHED = 77342.8721 1-4 NB = 25538.5291 1-4 EEL = 341245.9072 VDWAALS = 216995.4831 EELEC = -2802414.8970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 79686.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526748.4032 EKtot = 533125.9077 EPtot = -2059874.3108 BOND = 22122.0152 ANGLE = 59118.2974 DIHED = 77333.4486 1-4 NB = 25735.2046 1-4 EEL = 341179.5894 VDWAALS = 216882.0463 EELEC = -2802244.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 79687.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526745.6889 EKtot = 533066.3461 EPtot = -2059812.0351 BOND = 22232.3545 ANGLE = 58974.7965 DIHED = 77431.2145 1-4 NB = 25604.0464 1-4 EEL = 341242.6713 VDWAALS = 216237.8544 EELEC = -2801534.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 79688.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526746.2218 EKtot = 533323.7227 EPtot = -2060069.9445 BOND = 22246.7420 ANGLE = 58754.2677 DIHED = 77382.8448 1-4 NB = 25714.7155 1-4 EEL = 341122.5427 VDWAALS = 217070.2513 EELEC = -2802361.3085 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 79689.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526749.8713 EKtot = 532882.8925 EPtot = -2059632.7638 BOND = 22042.2551 ANGLE = 58959.1431 DIHED = 77216.1002 1-4 NB = 25581.1714 1-4 EEL = 341006.5108 VDWAALS = 216878.5807 EELEC = -2801316.5249 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 79690.000 TEMP(K) = 349.05 PRESS = 0.0 Etot = -1526755.1792 EKtot = 533946.3103 EPtot = -2060701.4895 BOND = 21787.2776 ANGLE = 58933.9765 DIHED = 77144.9985 1-4 NB = 25713.1965 1-4 EEL = 341217.6473 VDWAALS = 217104.1266 EELEC = -2802602.7125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 79691.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526743.4463 EKtot = 533105.5617 EPtot = -2059849.0079 BOND = 22227.1375 ANGLE = 58931.4793 DIHED = 77653.4835 1-4 NB = 25526.5173 1-4 EEL = 340904.6275 VDWAALS = 217213.6856 EELEC = -2802305.9387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4911E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 79692.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526745.9155 EKtot = 532834.3925 EPtot = -2059580.3080 BOND = 22238.3490 ANGLE = 58682.1188 DIHED = 77494.6042 1-4 NB = 25699.3950 1-4 EEL = 341164.2761 VDWAALS = 218773.3079 EELEC = -2803632.3590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4558E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 79693.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526743.5301 EKtot = 532456.6303 EPtot = -2059200.1604 BOND = 22104.3872 ANGLE = 58624.8072 DIHED = 77411.9591 1-4 NB = 25716.7338 1-4 EEL = 341233.3056 VDWAALS = 216083.3458 EELEC = -2800374.6991 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 79694.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526747.9519 EKtot = 532760.5674 EPtot = -2059508.5193 BOND = 22206.3960 ANGLE = 58764.0404 DIHED = 77321.0088 1-4 NB = 25690.3604 1-4 EEL = 341217.6201 VDWAALS = 216607.7773 EELEC = -2801315.7226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 79695.000 TEMP(K) = 349.14 PRESS = 0.0 Etot = -1526749.1316 EKtot = 534088.2137 EPtot = -2060837.3453 BOND = 22137.5821 ANGLE = 58431.3361 DIHED = 77517.4408 1-4 NB = 25629.5865 1-4 EEL = 341106.3356 VDWAALS = 217532.6917 EELEC = -2803192.3181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 79696.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526746.9702 EKtot = 532955.5707 EPtot = -2059702.5409 BOND = 22340.3392 ANGLE = 58558.6193 DIHED = 77469.0575 1-4 NB = 25825.2979 1-4 EEL = 340876.0640 VDWAALS = 217345.7573 EELEC = -2802117.6761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 79697.000 TEMP(K) = 349.03 PRESS = 0.0 Etot = -1526745.3470 EKtot = 533925.1193 EPtot = -2060670.4662 BOND = 22163.0726 ANGLE = 58585.0721 DIHED = 77288.7540 1-4 NB = 25710.3445 1-4 EEL = 341005.8962 VDWAALS = 216223.8217 EELEC = -2801647.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 79698.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526745.6604 EKtot = 532873.2056 EPtot = -2059618.8660 BOND = 21933.6392 ANGLE = 58880.7100 DIHED = 77396.5971 1-4 NB = 25689.3574 1-4 EEL = 341195.0801 VDWAALS = 217290.4876 EELEC = -2802004.7375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 79699.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526748.2816 EKtot = 533463.1798 EPtot = -2060211.4614 BOND = 22056.0649 ANGLE = 58798.0846 DIHED = 77495.0335 1-4 NB = 25660.8206 1-4 EEL = 340849.2502 VDWAALS = 216811.9727 EELEC = -2801882.6879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 79700.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526746.9441 EKtot = 532866.2727 EPtot = -2059613.2168 BOND = 22032.2465 ANGLE = 58705.8834 DIHED = 77504.2460 1-4 NB = 25654.3396 1-4 EEL = 341165.8112 VDWAALS = 217020.5866 EELEC = -2801696.3302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 79701.000 TEMP(K) = 348.92 PRESS = 0.0 Etot = -1526746.8545 EKtot = 533752.7728 EPtot = -2060499.6273 BOND = 21978.4722 ANGLE = 58841.2461 DIHED = 77339.7071 1-4 NB = 25730.3301 1-4 EEL = 341293.7805 VDWAALS = 216773.1261 EELEC = -2802456.2892 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 79702.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526753.1813 EKtot = 533444.3553 EPtot = -2060197.5366 BOND = 21993.2400 ANGLE = 58591.2800 DIHED = 77317.6468 1-4 NB = 25650.4702 1-4 EEL = 341180.2345 VDWAALS = 218257.3063 EELEC = -2803187.7145 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 79703.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526752.8632 EKtot = 533475.0410 EPtot = -2060227.9042 BOND = 22155.9730 ANGLE = 58572.9848 DIHED = 77445.4560 1-4 NB = 25738.9323 1-4 EEL = 341214.5519 VDWAALS = 217623.6958 EELEC = -2802979.4981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 79704.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526750.8973 EKtot = 532756.2253 EPtot = -2059507.1226 BOND = 22005.1744 ANGLE = 58692.7516 DIHED = 77385.3662 1-4 NB = 25656.7571 1-4 EEL = 341274.0932 VDWAALS = 218207.5784 EELEC = -2802728.8434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 79705.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526740.9474 EKtot = 532953.5607 EPtot = -2059694.5081 BOND = 22096.1630 ANGLE = 58941.7475 DIHED = 77275.6943 1-4 NB = 25621.4867 1-4 EEL = 341334.3015 VDWAALS = 218076.0712 EELEC = -2803039.9722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 79706.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526747.1319 EKtot = 532999.9415 EPtot = -2059747.0734 BOND = 22265.2394 ANGLE = 58425.6619 DIHED = 77469.7533 1-4 NB = 25688.1603 1-4 EEL = 341431.9882 VDWAALS = 217580.6170 EELEC = -2802608.4934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 79707.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526744.4170 EKtot = 533618.7732 EPtot = -2060363.1902 BOND = 21933.7185 ANGLE = 58781.1703 DIHED = 77373.2610 1-4 NB = 25688.5592 1-4 EEL = 341272.9975 VDWAALS = 218830.2302 EELEC = -2804243.1269 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 79708.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526746.8519 EKtot = 533097.6475 EPtot = -2059844.4994 BOND = 22032.7090 ANGLE = 58682.0646 DIHED = 77486.9213 1-4 NB = 25635.3897 1-4 EEL = 341306.7212 VDWAALS = 218038.8857 EELEC = -2803027.1908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 79709.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526748.5884 EKtot = 532532.0164 EPtot = -2059280.6049 BOND = 22175.3728 ANGLE = 58908.8681 DIHED = 77449.2983 1-4 NB = 25606.8109 1-4 EEL = 340998.0643 VDWAALS = 217441.3880 EELEC = -2801860.4072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4700E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 79710.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526750.6065 EKtot = 533628.7451 EPtot = -2060379.3516 BOND = 21923.6428 ANGLE = 58716.7272 DIHED = 77497.0691 1-4 NB = 25668.6054 1-4 EEL = 341347.3009 VDWAALS = 218599.6775 EELEC = -2804132.3745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4961E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 79711.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526736.6739 EKtot = 532830.1871 EPtot = -2059566.8610 BOND = 22282.6414 ANGLE = 59015.7169 DIHED = 77309.0261 1-4 NB = 25618.6427 1-4 EEL = 341156.4314 VDWAALS = 216721.9838 EELEC = -2801671.3034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5161E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 79712.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1526746.0814 EKtot = 532943.9173 EPtot = -2059689.9988 BOND = 21927.5346 ANGLE = 58851.7024 DIHED = 77177.8766 1-4 NB = 25761.8943 1-4 EEL = 341573.8513 VDWAALS = 216078.4216 EELEC = -2801061.2796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 79713.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526748.8132 EKtot = 533320.3886 EPtot = -2060069.2018 BOND = 22093.3577 ANGLE = 58482.4774 DIHED = 77430.2155 1-4 NB = 25615.2306 1-4 EEL = 341201.8689 VDWAALS = 216829.0831 EELEC = -2801721.4350 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 79714.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526751.6610 EKtot = 533297.4320 EPtot = -2060049.0930 BOND = 21975.3432 ANGLE = 58694.2934 DIHED = 77396.9928 1-4 NB = 25842.1650 1-4 EEL = 341010.5741 VDWAALS = 216169.5822 EELEC = -2801138.0437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5263E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 79715.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526743.0572 EKtot = 532668.3490 EPtot = -2059411.4061 BOND = 22143.2187 ANGLE = 58587.9721 DIHED = 77372.1688 1-4 NB = 25742.2018 1-4 EEL = 341195.5740 VDWAALS = 217409.8798 EELEC = -2801862.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 79716.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526746.5838 EKtot = 532707.0232 EPtot = -2059453.6070 BOND = 22094.7139 ANGLE = 58856.5465 DIHED = 77427.0749 1-4 NB = 25750.7961 1-4 EEL = 341086.8521 VDWAALS = 216701.8611 EELEC = -2801371.4515 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 79717.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526742.8058 EKtot = 532867.3723 EPtot = -2059610.1781 BOND = 22091.0107 ANGLE = 58973.6673 DIHED = 77535.4904 1-4 NB = 25779.2652 1-4 EEL = 341091.7900 VDWAALS = 217203.6587 EELEC = -2802285.0604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4990E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 79718.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526748.9886 EKtot = 533088.8530 EPtot = -2059837.8416 BOND = 22009.2919 ANGLE = 58740.8579 DIHED = 77346.6938 1-4 NB = 25810.1757 1-4 EEL = 341374.6663 VDWAALS = 217785.5312 EELEC = -2802905.0583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 79719.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526741.7634 EKtot = 533294.2009 EPtot = -2060035.9642 BOND = 22122.7401 ANGLE = 58526.8029 DIHED = 77387.3032 1-4 NB = 25655.7588 1-4 EEL = 341155.5739 VDWAALS = 217942.7711 EELEC = -2802826.9143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 79720.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526744.7097 EKtot = 532866.4786 EPtot = -2059611.1883 BOND = 21961.0190 ANGLE = 58705.7365 DIHED = 77386.0129 1-4 NB = 25689.0125 1-4 EEL = 341317.6387 VDWAALS = 217737.4753 EELEC = -2802408.0831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 79721.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526752.8641 EKtot = 533557.9310 EPtot = -2060310.7951 BOND = 22130.7505 ANGLE = 58781.8766 DIHED = 77525.4149 1-4 NB = 25742.6830 1-4 EEL = 341204.2675 VDWAALS = 216504.7827 EELEC = -2802200.5703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 79722.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526750.5017 EKtot = 532998.8077 EPtot = -2059749.3095 BOND = 22064.8440 ANGLE = 58720.1581 DIHED = 77340.5812 1-4 NB = 25711.7412 1-4 EEL = 341228.6455 VDWAALS = 216888.7314 EELEC = -2801704.0109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4836E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 79723.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526749.7766 EKtot = 533236.8158 EPtot = -2059986.5924 BOND = 22077.3889 ANGLE = 58897.6571 DIHED = 77517.3587 1-4 NB = 25713.3553 1-4 EEL = 341246.8321 VDWAALS = 217843.3898 EELEC = -2803282.5743 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 79724.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526750.8428 EKtot = 532961.2850 EPtot = -2059712.1278 BOND = 22137.2995 ANGLE = 58494.5705 DIHED = 77413.5437 1-4 NB = 25712.6874 1-4 EEL = 341467.9348 VDWAALS = 217710.7105 EELEC = -2802648.8742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 79725.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526737.6537 EKtot = 532544.5270 EPtot = -2059282.1807 BOND = 21953.1059 ANGLE = 58816.8253 DIHED = 77495.6580 1-4 NB = 25755.5577 1-4 EEL = 341311.7005 VDWAALS = 217674.4192 EELEC = -2802289.4472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 79726.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526741.6128 EKtot = 533254.7615 EPtot = -2059996.3743 BOND = 21993.8919 ANGLE = 58468.9714 DIHED = 77419.0203 1-4 NB = 25550.6059 1-4 EEL = 340974.3812 VDWAALS = 217958.8214 EELEC = -2802362.0663 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 79727.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526745.0223 EKtot = 533196.7519 EPtot = -2059941.7743 BOND = 22059.6184 ANGLE = 58484.6069 DIHED = 77442.3831 1-4 NB = 25580.8977 1-4 EEL = 341076.7746 VDWAALS = 216790.6699 EELEC = -2801376.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 79728.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526740.5202 EKtot = 532891.5019 EPtot = -2059632.0221 BOND = 22126.9246 ANGLE = 58665.3774 DIHED = 77505.1575 1-4 NB = 25735.5007 1-4 EEL = 341407.8197 VDWAALS = 216929.5154 EELEC = -2802002.3174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 79729.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526739.8741 EKtot = 532625.8666 EPtot = -2059365.7407 BOND = 22143.3047 ANGLE = 58383.9963 DIHED = 77466.9091 1-4 NB = 25680.8559 1-4 EEL = 341232.4057 VDWAALS = 216372.3821 EELEC = -2800645.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 79730.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526741.8980 EKtot = 533328.0860 EPtot = -2060069.9840 BOND = 22105.0489 ANGLE = 58092.9067 DIHED = 77473.1972 1-4 NB = 25551.3813 1-4 EEL = 341223.6446 VDWAALS = 216892.9714 EELEC = -2801409.1340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4283E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 79731.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526743.9568 EKtot = 533866.9804 EPtot = -2060610.9371 BOND = 21999.6897 ANGLE = 58188.4941 DIHED = 77441.6245 1-4 NB = 25858.1945 1-4 EEL = 341516.0550 VDWAALS = 217423.8974 EELEC = -2803038.8924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 79732.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526743.9782 EKtot = 533204.0327 EPtot = -2059948.0109 BOND = 21983.3460 ANGLE = 58543.2324 DIHED = 77386.4573 1-4 NB = 25681.1957 1-4 EEL = 341350.7683 VDWAALS = 216143.6908 EELEC = -2801036.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 79733.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1526752.6933 EKtot = 533738.3621 EPtot = -2060491.0554 BOND = 22166.0420 ANGLE = 58335.6477 DIHED = 77422.3847 1-4 NB = 25605.4362 1-4 EEL = 340877.6332 VDWAALS = 217940.6986 EELEC = -2802838.8977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 79734.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526746.8330 EKtot = 532987.8689 EPtot = -2059734.7018 BOND = 21906.1774 ANGLE = 58661.2386 DIHED = 77424.4105 1-4 NB = 25680.0310 1-4 EEL = 341069.4854 VDWAALS = 216880.9607 EELEC = -2801357.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 79735.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526746.2599 EKtot = 533091.0284 EPtot = -2059837.2882 BOND = 21923.9567 ANGLE = 58742.1484 DIHED = 77412.5379 1-4 NB = 25742.8175 1-4 EEL = 341348.6176 VDWAALS = 218559.2348 EELEC = -2803566.6011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 79736.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526747.8196 EKtot = 533133.5946 EPtot = -2059881.4141 BOND = 21932.2001 ANGLE = 58761.8990 DIHED = 77439.4013 1-4 NB = 25583.8260 1-4 EEL = 341109.5876 VDWAALS = 217290.7360 EELEC = -2801999.0642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5197E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 79737.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526748.2859 EKtot = 532473.0732 EPtot = -2059221.3592 BOND = 22098.0138 ANGLE = 58837.0057 DIHED = 77535.8352 1-4 NB = 25755.8766 1-4 EEL = 341195.0281 VDWAALS = 218952.2800 EELEC = -2803595.3986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4780E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 79738.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526750.6720 EKtot = 533033.1737 EPtot = -2059783.8457 BOND = 22152.7797 ANGLE = 58861.1152 DIHED = 77398.0819 1-4 NB = 25602.6161 1-4 EEL = 341155.5527 VDWAALS = 216349.9448 EELEC = -2801303.9362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4339E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 79739.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526739.7862 EKtot = 533127.1675 EPtot = -2059866.9538 BOND = 22225.7143 ANGLE = 58461.3622 DIHED = 77389.7226 1-4 NB = 25828.3674 1-4 EEL = 341407.3929 VDWAALS = 217244.0716 EELEC = -2802423.5847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 79740.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526740.9109 EKtot = 532704.6042 EPtot = -2059445.5151 BOND = 22162.0448 ANGLE = 58362.4031 DIHED = 77443.3196 1-4 NB = 25670.5520 1-4 EEL = 341476.0187 VDWAALS = 217380.2356 EELEC = -2801940.0888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 79741.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526741.9986 EKtot = 533011.5348 EPtot = -2059753.5334 BOND = 22136.8288 ANGLE = 58616.8103 DIHED = 77467.0058 1-4 NB = 25647.3168 1-4 EEL = 341108.0704 VDWAALS = 218311.8449 EELEC = -2803041.4104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 79742.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526747.6629 EKtot = 533237.2684 EPtot = -2059984.9313 BOND = 22069.3158 ANGLE = 58735.8699 DIHED = 77325.1120 1-4 NB = 25751.7991 1-4 EEL = 341252.8703 VDWAALS = 217690.6841 EELEC = -2802810.5825 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 79743.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526750.0452 EKtot = 533000.7763 EPtot = -2059750.8215 BOND = 22052.6830 ANGLE = 58756.5426 DIHED = 77407.3891 1-4 NB = 25700.4452 1-4 EEL = 341426.3874 VDWAALS = 217143.3905 EELEC = -2802237.6593 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 79744.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526749.2110 EKtot = 532775.1946 EPtot = -2059524.4055 BOND = 22048.7518 ANGLE = 58533.9557 DIHED = 77344.4713 1-4 NB = 25715.9919 1-4 EEL = 341142.7489 VDWAALS = 215481.3915 EELEC = -2799791.7167 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 79745.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526752.4938 EKtot = 533305.5569 EPtot = -2060058.0507 BOND = 22029.6926 ANGLE = 58672.5084 DIHED = 77400.7921 1-4 NB = 25658.2702 1-4 EEL = 340966.1490 VDWAALS = 216784.6876 EELEC = -2801570.1504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 79746.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526756.9558 EKtot = 533149.4242 EPtot = -2059906.3800 BOND = 22254.7349 ANGLE = 58287.2619 DIHED = 77458.6512 1-4 NB = 25586.0122 1-4 EEL = 340874.2271 VDWAALS = 216654.3894 EELEC = -2801021.6568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 79747.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526742.9540 EKtot = 532733.7580 EPtot = -2059476.7120 BOND = 22160.1068 ANGLE = 58967.0204 DIHED = 77320.2654 1-4 NB = 25684.8634 1-4 EEL = 341124.6934 VDWAALS = 216665.3586 EELEC = -2801399.0200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 79748.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526741.2800 EKtot = 533782.9889 EPtot = -2060524.2688 BOND = 22148.3313 ANGLE = 58697.7625 DIHED = 77382.9683 1-4 NB = 25717.5753 1-4 EEL = 341193.5537 VDWAALS = 217839.2684 EELEC = -2803503.7282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 79749.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526747.8630 EKtot = 533663.2893 EPtot = -2060411.1524 BOND = 22009.6952 ANGLE = 58602.3171 DIHED = 77522.7989 1-4 NB = 25735.4447 1-4 EEL = 341327.0954 VDWAALS = 218486.8663 EELEC = -2804095.3699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 79750.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526743.1689 EKtot = 532793.1153 EPtot = -2059536.2842 BOND = 22064.2995 ANGLE = 58696.9106 DIHED = 77699.9996 1-4 NB = 25697.7903 1-4 EEL = 340888.2269 VDWAALS = 216871.5943 EELEC = -2801455.1052 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 79751.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1526742.5937 EKtot = 532246.5879 EPtot = -2058989.1816 BOND = 22082.0091 ANGLE = 58618.9434 DIHED = 77432.6156 1-4 NB = 25777.2063 1-4 EEL = 341140.6349 VDWAALS = 217332.7854 EELEC = -2801373.3761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 79752.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526740.7200 EKtot = 533420.2005 EPtot = -2060160.9206 BOND = 22047.2677 ANGLE = 58422.1902 DIHED = 77442.1490 1-4 NB = 25700.3806 1-4 EEL = 341213.6840 VDWAALS = 217772.1326 EELEC = -2802758.7248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 79753.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526745.9281 EKtot = 532951.9020 EPtot = -2059697.8301 BOND = 21885.8558 ANGLE = 58757.2465 DIHED = 77446.1882 1-4 NB = 25688.6534 1-4 EEL = 341051.6345 VDWAALS = 216521.5399 EELEC = -2801048.9484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4523E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 79754.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526744.0263 EKtot = 533060.9655 EPtot = -2059804.9918 BOND = 22085.9117 ANGLE = 58754.8087 DIHED = 77364.1770 1-4 NB = 25672.6676 1-4 EEL = 340986.8019 VDWAALS = 216972.4414 EELEC = -2801641.8000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 79755.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526744.2658 EKtot = 533041.2484 EPtot = -2059785.5142 BOND = 22129.8485 ANGLE = 58798.5960 DIHED = 77433.6179 1-4 NB = 25556.0519 1-4 EEL = 340893.1485 VDWAALS = 217277.3583 EELEC = -2801874.1353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 79756.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526749.2640 EKtot = 533000.6377 EPtot = -2059749.9017 BOND = 22012.8325 ANGLE = 58634.4885 DIHED = 77419.7889 1-4 NB = 25751.4198 1-4 EEL = 341143.3873 VDWAALS = 216881.2154 EELEC = -2801593.0341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4881E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 79757.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526749.6162 EKtot = 532608.5073 EPtot = -2059358.1235 BOND = 21901.6089 ANGLE = 58660.7304 DIHED = 77500.8472 1-4 NB = 25687.4391 1-4 EEL = 341242.5593 VDWAALS = 217183.3912 EELEC = -2801534.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 79758.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526745.1749 EKtot = 533266.7273 EPtot = -2060011.9022 BOND = 22047.7097 ANGLE = 58796.6980 DIHED = 77376.0470 1-4 NB = 25549.3938 1-4 EEL = 341033.5655 VDWAALS = 217336.7505 EELEC = -2802152.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 79759.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526748.3717 EKtot = 533002.4299 EPtot = -2059750.8016 BOND = 22118.7110 ANGLE = 58597.0779 DIHED = 77431.4648 1-4 NB = 25697.3976 1-4 EEL = 341117.1726 VDWAALS = 217929.0438 EELEC = -2802641.6693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 79760.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526746.6836 EKtot = 533531.9973 EPtot = -2060278.6808 BOND = 22048.3307 ANGLE = 58417.5813 DIHED = 77484.4179 1-4 NB = 25769.0062 1-4 EEL = 340881.9591 VDWAALS = 217099.3737 EELEC = -2801979.3496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 79761.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526742.0205 EKtot = 532872.4911 EPtot = -2059614.5116 BOND = 21958.9805 ANGLE = 58906.9491 DIHED = 77218.9025 1-4 NB = 25672.6402 1-4 EEL = 341007.4144 VDWAALS = 216748.6939 EELEC = -2801128.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 79762.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526745.1388 EKtot = 533420.3310 EPtot = -2060165.4698 BOND = 22249.6207 ANGLE = 58480.5975 DIHED = 77460.0083 1-4 NB = 25633.3638 1-4 EEL = 340922.1509 VDWAALS = 216586.0700 EELEC = -2801497.2811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 79763.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526747.2505 EKtot = 533240.7890 EPtot = -2059988.0396 BOND = 22110.7609 ANGLE = 58770.2719 DIHED = 77327.9228 1-4 NB = 25630.4991 1-4 EEL = 341091.1265 VDWAALS = 217022.5514 EELEC = -2801941.1721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 79764.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526752.3957 EKtot = 533167.5217 EPtot = -2059919.9173 BOND = 21907.6225 ANGLE = 58796.0038 DIHED = 77541.7535 1-4 NB = 25743.6323 1-4 EEL = 341098.6935 VDWAALS = 217858.6697 EELEC = -2802866.2926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4369E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 79765.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526748.8564 EKtot = 532685.4464 EPtot = -2059434.3029 BOND = 21923.7638 ANGLE = 58962.0892 DIHED = 77370.4659 1-4 NB = 25710.1551 1-4 EEL = 341062.1205 VDWAALS = 217429.0788 EELEC = -2801891.9761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 79766.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526756.7046 EKtot = 532898.1170 EPtot = -2059654.8216 BOND = 21974.9356 ANGLE = 58567.5206 DIHED = 77463.1311 1-4 NB = 25685.4268 1-4 EEL = 341251.4686 VDWAALS = 216242.0529 EELEC = -2800839.3572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 79767.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526748.6166 EKtot = 533312.1360 EPtot = -2060060.7526 BOND = 22158.5865 ANGLE = 58851.6147 DIHED = 77337.1424 1-4 NB = 25696.8372 1-4 EEL = 341018.1300 VDWAALS = 217473.0323 EELEC = -2802596.0955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 79768.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526743.7498 EKtot = 532759.2795 EPtot = -2059503.0293 BOND = 22298.2010 ANGLE = 58901.9771 DIHED = 77365.0507 1-4 NB = 25613.3591 1-4 EEL = 341005.3175 VDWAALS = 218288.0824 EELEC = -2802975.0172 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 79769.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526746.2202 EKtot = 532297.7241 EPtot = -2059043.9443 BOND = 22087.7596 ANGLE = 58603.3658 DIHED = 77434.6131 1-4 NB = 25711.3120 1-4 EEL = 341287.9725 VDWAALS = 217373.6342 EELEC = -2801542.6015 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 79770.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526747.8616 EKtot = 532716.5091 EPtot = -2059464.3707 BOND = 22028.5506 ANGLE = 58703.3111 DIHED = 77529.9747 1-4 NB = 25719.8833 1-4 EEL = 341247.0002 VDWAALS = 216917.7445 EELEC = -2801610.8352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4543E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 79771.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526746.7289 EKtot = 533523.8825 EPtot = -2060270.6114 BOND = 22273.0531 ANGLE = 58717.2611 DIHED = 77459.3916 1-4 NB = 25671.8644 1-4 EEL = 340973.3742 VDWAALS = 217329.3400 EELEC = -2802694.8956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 79772.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526746.8284 EKtot = 533458.3881 EPtot = -2060205.2164 BOND = 21868.1761 ANGLE = 58617.4690 DIHED = 77175.1283 1-4 NB = 25823.9348 1-4 EEL = 341221.0969 VDWAALS = 216907.6492 EELEC = -2801818.6707 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 79773.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526752.9104 EKtot = 533128.9902 EPtot = -2059881.9005 BOND = 22008.2660 ANGLE = 58520.3017 DIHED = 77388.1459 1-4 NB = 25781.3599 1-4 EEL = 341292.4462 VDWAALS = 216052.9119 EELEC = -2800925.3322 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 79774.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526741.8442 EKtot = 532735.3017 EPtot = -2059477.1459 BOND = 22086.7255 ANGLE = 58624.2403 DIHED = 77352.2784 1-4 NB = 25793.1699 1-4 EEL = 341105.6017 VDWAALS = 216982.5786 EELEC = -2801421.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 79775.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526745.9725 EKtot = 533054.7073 EPtot = -2059800.6798 BOND = 21980.1502 ANGLE = 59038.8363 DIHED = 77434.6317 1-4 NB = 25564.9841 1-4 EEL = 340914.9539 VDWAALS = 218631.9535 EELEC = -2803366.1895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 79776.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526744.9451 EKtot = 533210.9556 EPtot = -2059955.9007 BOND = 22370.7517 ANGLE = 58828.5682 DIHED = 77421.2111 1-4 NB = 25578.0829 1-4 EEL = 340517.3251 VDWAALS = 216850.4053 EELEC = -2801522.2451 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5115E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 79777.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526746.0643 EKtot = 533715.7514 EPtot = -2060461.8157 BOND = 22184.2038 ANGLE = 58546.8069 DIHED = 77419.2535 1-4 NB = 25728.3617 1-4 EEL = 341093.2339 VDWAALS = 218267.4809 EELEC = -2803701.1563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5076E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 79778.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526746.9671 EKtot = 532920.0343 EPtot = -2059667.0013 BOND = 22180.4796 ANGLE = 58710.1307 DIHED = 77311.7386 1-4 NB = 25774.8506 1-4 EEL = 341105.5874 VDWAALS = 217442.0221 EELEC = -2802191.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4996E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 79779.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526747.1447 EKtot = 533331.2234 EPtot = -2060078.3682 BOND = 22017.9942 ANGLE = 58809.6869 DIHED = 77487.0158 1-4 NB = 25537.7503 1-4 EEL = 341040.3818 VDWAALS = 217510.7918 EELEC = -2802481.9890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 79780.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526749.0562 EKtot = 533416.8239 EPtot = -2060165.8801 BOND = 22143.6906 ANGLE = 58621.2586 DIHED = 77343.0330 1-4 NB = 25652.4433 1-4 EEL = 341045.0118 VDWAALS = 217457.7864 EELEC = -2802429.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4459E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 79781.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526747.2658 EKtot = 532868.4741 EPtot = -2059615.7399 BOND = 22000.8565 ANGLE = 58621.5757 DIHED = 77468.8045 1-4 NB = 25582.1242 1-4 EEL = 340988.7485 VDWAALS = 218039.2155 EELEC = -2802317.0649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 79782.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526745.9294 EKtot = 532979.5588 EPtot = -2059725.4882 BOND = 22256.4601 ANGLE = 58603.9875 DIHED = 77401.8532 1-4 NB = 25802.4452 1-4 EEL = 341327.5308 VDWAALS = 216766.6883 EELEC = -2801884.4533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4684E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 79783.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526742.7355 EKtot = 532845.9638 EPtot = -2059588.6992 BOND = 22130.8565 ANGLE = 58835.4563 DIHED = 77372.3860 1-4 NB = 25711.7078 1-4 EEL = 341205.7671 VDWAALS = 218606.0843 EELEC = -2803450.9571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 79784.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526743.0438 EKtot = 532724.3601 EPtot = -2059467.4039 BOND = 22372.1562 ANGLE = 58810.2822 DIHED = 77466.7551 1-4 NB = 25590.2370 1-4 EEL = 340881.7754 VDWAALS = 217660.6013 EELEC = -2802249.2110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4329E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 79785.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526746.3755 EKtot = 532407.6407 EPtot = -2059154.0162 BOND = 21841.6149 ANGLE = 58993.0754 DIHED = 77365.1040 1-4 NB = 25602.0623 1-4 EEL = 341255.9605 VDWAALS = 216302.7426 EELEC = -2800514.5758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 79786.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526744.6132 EKtot = 532214.3970 EPtot = -2058959.0103 BOND = 22337.7680 ANGLE = 58453.6982 DIHED = 77400.7365 1-4 NB = 25743.3095 1-4 EEL = 341292.7457 VDWAALS = 217246.9108 EELEC = -2801434.1790 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5049E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 79787.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526742.9791 EKtot = 533212.2922 EPtot = -2059955.2713 BOND = 22067.9017 ANGLE = 58900.6853 DIHED = 77476.5428 1-4 NB = 25739.0793 1-4 EEL = 341176.5811 VDWAALS = 218325.5903 EELEC = -2803641.6517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4582E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 79788.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526743.6593 EKtot = 533491.8587 EPtot = -2060235.5181 BOND = 22025.9804 ANGLE = 58669.1843 DIHED = 77385.6783 1-4 NB = 25711.7023 1-4 EEL = 341071.9297 VDWAALS = 217056.6154 EELEC = -2802156.6084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 79789.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1526739.3463 EKtot = 531771.9044 EPtot = -2058511.2507 BOND = 22345.2723 ANGLE = 58988.6355 DIHED = 77410.7778 1-4 NB = 25530.3408 1-4 EEL = 340949.6044 VDWAALS = 217401.4872 EELEC = -2801137.3687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 79790.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526754.5856 EKtot = 533051.8845 EPtot = -2059806.4701 BOND = 22310.4053 ANGLE = 58567.1349 DIHED = 77414.4013 1-4 NB = 25622.7852 1-4 EEL = 340972.7623 VDWAALS = 217305.7918 EELEC = -2801999.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 79791.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526754.6266 EKtot = 533597.6982 EPtot = -2060352.3248 BOND = 22291.6443 ANGLE = 58532.1208 DIHED = 77325.5738 1-4 NB = 25733.5788 1-4 EEL = 341086.2963 VDWAALS = 218177.9345 EELEC = -2803499.4732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 79792.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526750.9445 EKtot = 533975.1545 EPtot = -2060726.0990 BOND = 22393.0328 ANGLE = 58253.6382 DIHED = 77350.9792 1-4 NB = 25713.7214 1-4 EEL = 340823.2453 VDWAALS = 218407.2565 EELEC = -2803667.9725 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 79793.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526753.2048 EKtot = 534058.2651 EPtot = -2060811.4699 BOND = 22049.0733 ANGLE = 58611.2099 DIHED = 77456.9548 1-4 NB = 25580.1827 1-4 EEL = 341195.1408 VDWAALS = 215761.5271 EELEC = -2801465.5585 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 79794.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526748.4286 EKtot = 533358.5287 EPtot = -2060106.9573 BOND = 22182.9283 ANGLE = 58679.5954 DIHED = 77441.1285 1-4 NB = 25515.0116 1-4 EEL = 340728.1052 VDWAALS = 218738.5638 EELEC = -2803392.2900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 79795.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526745.8043 EKtot = 532620.8931 EPtot = -2059366.6974 BOND = 22265.5755 ANGLE = 58621.4698 DIHED = 77359.8250 1-4 NB = 25643.2754 1-4 EEL = 341138.0003 VDWAALS = 217192.5909 EELEC = -2801587.4344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 79796.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526747.4992 EKtot = 532911.1939 EPtot = -2059658.6932 BOND = 21893.2098 ANGLE = 58784.6152 DIHED = 77220.0963 1-4 NB = 25711.7140 1-4 EEL = 341229.1608 VDWAALS = 216011.3453 EELEC = -2800508.8344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5137E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 79797.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526751.1214 EKtot = 533449.3557 EPtot = -2060200.4771 BOND = 22101.9776 ANGLE = 58616.4906 DIHED = 77404.0694 1-4 NB = 25678.1842 1-4 EEL = 340922.6461 VDWAALS = 217413.9181 EELEC = -2802337.7631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 79798.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526745.5745 EKtot = 533136.9491 EPtot = -2059882.5236 BOND = 22248.0515 ANGLE = 58632.8309 DIHED = 77337.5944 1-4 NB = 25620.2778 1-4 EEL = 341120.7283 VDWAALS = 217677.5984 EELEC = -2802519.6048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 79799.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1526746.5464 EKtot = 532276.5983 EPtot = -2059023.1447 BOND = 21956.5098 ANGLE = 58672.7825 DIHED = 77318.6978 1-4 NB = 25668.3064 1-4 EEL = 341044.9296 VDWAALS = 216724.3612 EELEC = -2800408.7320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 79800.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526748.3069 EKtot = 532968.5804 EPtot = -2059716.8873 BOND = 22077.2734 ANGLE = 58890.4006 DIHED = 77492.4415 1-4 NB = 25560.4710 1-4 EEL = 341038.2705 VDWAALS = 216365.9050 EELEC = -2801141.6492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4080E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 79801.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526745.4375 EKtot = 532995.4181 EPtot = -2059740.8556 BOND = 22174.1031 ANGLE = 58403.8964 DIHED = 77619.7150 1-4 NB = 25672.3567 1-4 EEL = 341442.6062 VDWAALS = 216162.6524 EELEC = -2801216.1853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 79802.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526750.5837 EKtot = 533379.8347 EPtot = -2060130.4183 BOND = 21849.0227 ANGLE = 58385.9285 DIHED = 77406.7613 1-4 NB = 25820.3106 1-4 EEL = 341269.7457 VDWAALS = 217794.8201 EELEC = -2802657.0073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 79803.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1526742.3251 EKtot = 532176.6099 EPtot = -2058918.9350 BOND = 22211.7451 ANGLE = 58925.0568 DIHED = 77401.7272 1-4 NB = 25577.1225 1-4 EEL = 340995.5881 VDWAALS = 216763.5383 EELEC = -2800793.7130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4402E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 79804.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1526746.5991 EKtot = 533833.5085 EPtot = -2060580.1076 BOND = 22193.7688 ANGLE = 58643.3083 DIHED = 77463.9347 1-4 NB = 25709.1151 1-4 EEL = 341010.8707 VDWAALS = 217208.0080 EELEC = -2802809.1132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 79805.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526752.9544 EKtot = 533121.8213 EPtot = -2059874.7757 BOND = 22098.6214 ANGLE = 58316.1041 DIHED = 77429.8144 1-4 NB = 25788.3224 1-4 EEL = 341223.7607 VDWAALS = 216485.8358 EELEC = -2801217.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 79806.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526747.9735 EKtot = 532399.8229 EPtot = -2059147.7964 BOND = 22152.4809 ANGLE = 58620.0258 DIHED = 77529.4666 1-4 NB = 25609.0516 1-4 EEL = 341054.9937 VDWAALS = 217074.6974 EELEC = -2801188.5124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5178E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 79807.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526747.0680 EKtot = 532732.5065 EPtot = -2059479.5746 BOND = 22071.7155 ANGLE = 58548.4926 DIHED = 77538.6918 1-4 NB = 25561.2316 1-4 EEL = 340916.0610 VDWAALS = 217737.7143 EELEC = -2801853.4812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 79808.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526746.1224 EKtot = 533167.2276 EPtot = -2059913.3500 BOND = 22056.5881 ANGLE = 58592.9066 DIHED = 77320.9983 1-4 NB = 25669.4293 1-4 EEL = 341239.0575 VDWAALS = 216783.3141 EELEC = -2801575.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 79809.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1526731.4123 EKtot = 532108.7865 EPtot = -2058840.1987 BOND = 22141.4722 ANGLE = 58808.6722 DIHED = 77341.4657 1-4 NB = 25687.6909 1-4 EEL = 341216.9038 VDWAALS = 218133.8176 EELEC = -2802170.2213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 79810.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526747.4915 EKtot = 533207.4986 EPtot = -2059954.9901 BOND = 21924.1565 ANGLE = 58525.4200 DIHED = 77252.6233 1-4 NB = 25728.9916 1-4 EEL = 341164.6490 VDWAALS = 217657.6851 EELEC = -2802208.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4408E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 79811.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526745.5526 EKtot = 533366.5264 EPtot = -2060112.0790 BOND = 21998.0339 ANGLE = 58621.0042 DIHED = 77321.3603 1-4 NB = 25634.6319 1-4 EEL = 341336.8463 VDWAALS = 218003.5030 EELEC = -2803027.4587 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4935E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 79812.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526744.0152 EKtot = 532704.8793 EPtot = -2059448.8945 BOND = 22084.4286 ANGLE = 58848.3716 DIHED = 77386.2276 1-4 NB = 25550.6072 1-4 EEL = 340801.9396 VDWAALS = 216945.8878 EELEC = -2801066.3568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 79813.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1526751.4670 EKtot = 532779.2508 EPtot = -2059530.7178 BOND = 22035.8644 ANGLE = 58568.6487 DIHED = 77581.2240 1-4 NB = 25591.9129 1-4 EEL = 340869.1827 VDWAALS = 215302.7359 EELEC = -2799480.2864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 79814.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526753.4652 EKtot = 532551.9227 EPtot = -2059305.3878 BOND = 21993.4810 ANGLE = 58545.9196 DIHED = 77367.4275 1-4 NB = 25670.9073 1-4 EEL = 341108.1742 VDWAALS = 216899.5859 EELEC = -2800890.8833 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 79815.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526739.8200 EKtot = 532194.7148 EPtot = -2058934.5349 BOND = 22050.3026 ANGLE = 58801.3470 DIHED = 77474.5039 1-4 NB = 25737.4710 1-4 EEL = 341084.9608 VDWAALS = 216942.8916 EELEC = -2801026.0117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 79816.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526747.0970 EKtot = 533416.6644 EPtot = -2060163.7614 BOND = 22005.3458 ANGLE = 58435.0516 DIHED = 77361.4479 1-4 NB = 25671.2136 1-4 EEL = 341331.8075 VDWAALS = 217566.6782 EELEC = -2802535.3061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 79817.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526746.8326 EKtot = 533031.4100 EPtot = -2059778.2426 BOND = 22011.0568 ANGLE = 58498.2654 DIHED = 77530.6094 1-4 NB = 25653.8336 1-4 EEL = 341000.2980 VDWAALS = 217777.0674 EELEC = -2802249.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4236E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 79818.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526744.1850 EKtot = 533378.9652 EPtot = -2060123.1502 BOND = 21892.5191 ANGLE = 58497.2941 DIHED = 77372.8363 1-4 NB = 25606.7290 1-4 EEL = 340895.6322 VDWAALS = 217328.2274 EELEC = -2801716.3883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 79819.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526744.7217 EKtot = 533197.8514 EPtot = -2059942.5731 BOND = 22028.6164 ANGLE = 58611.5671 DIHED = 77485.4350 1-4 NB = 25698.5781 1-4 EEL = 341097.2126 VDWAALS = 217193.2475 EELEC = -2802057.2297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 79820.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526742.9316 EKtot = 532899.5436 EPtot = -2059642.4752 BOND = 21757.1438 ANGLE = 58717.3989 DIHED = 77434.0253 1-4 NB = 25616.0415 1-4 EEL = 340917.5347 VDWAALS = 215950.1422 EELEC = -2800034.7615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 79821.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526744.5766 EKtot = 533369.0935 EPtot = -2060113.6701 BOND = 21950.2263 ANGLE = 58547.2247 DIHED = 77411.5461 1-4 NB = 25535.4453 1-4 EEL = 340805.2438 VDWAALS = 217101.1545 EELEC = -2801464.5109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 79822.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526743.1787 EKtot = 532890.2422 EPtot = -2059633.4209 BOND = 21904.7027 ANGLE = 58597.9640 DIHED = 77345.6940 1-4 NB = 25657.5449 1-4 EEL = 340989.5250 VDWAALS = 216572.5927 EELEC = -2800701.4441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 79823.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526745.6171 EKtot = 532806.1146 EPtot = -2059551.7317 BOND = 22073.9303 ANGLE = 58392.6766 DIHED = 77478.0012 1-4 NB = 25616.7407 1-4 EEL = 341161.4432 VDWAALS = 215765.1851 EELEC = -2800039.7089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 79824.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526745.7648 EKtot = 532782.9740 EPtot = -2059528.7388 BOND = 22068.2371 ANGLE = 58590.4913 DIHED = 77571.1258 1-4 NB = 25621.4343 1-4 EEL = 340983.2520 VDWAALS = 217730.2491 EELEC = -2802093.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4539E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 79825.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526741.8336 EKtot = 533335.3817 EPtot = -2060077.2153 BOND = 22141.5541 ANGLE = 58657.9597 DIHED = 77403.2894 1-4 NB = 25461.2730 1-4 EEL = 340811.8202 VDWAALS = 215581.0149 EELEC = -2800134.1267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4997E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 79826.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526742.7678 EKtot = 532739.7523 EPtot = -2059482.5202 BOND = 22180.1058 ANGLE = 58578.1620 DIHED = 77343.8389 1-4 NB = 25647.3844 1-4 EEL = 340900.8374 VDWAALS = 217260.1535 EELEC = -2801393.0021 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 79827.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526752.8081 EKtot = 533470.4253 EPtot = -2060223.2335 BOND = 22042.7303 ANGLE = 58331.9105 DIHED = 77378.8958 1-4 NB = 25619.3420 1-4 EEL = 341492.3790 VDWAALS = 218192.7413 EELEC = -2803281.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4393E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 79828.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526745.8769 EKtot = 532894.3842 EPtot = -2059640.2611 BOND = 22158.1913 ANGLE = 58492.4474 DIHED = 77246.4754 1-4 NB = 25771.1027 1-4 EEL = 341076.7901 VDWAALS = 215939.0294 EELEC = -2800324.2974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5139E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 79829.000 TEMP(K) = 349.09 PRESS = 0.0 Etot = -1526747.4021 EKtot = 534018.5602 EPtot = -2060765.9623 BOND = 22190.4546 ANGLE = 58666.4826 DIHED = 77455.0722 1-4 NB = 25624.9661 1-4 EEL = 341015.1104 VDWAALS = 216093.1272 EELEC = -2801811.1754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 79830.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526742.1322 EKtot = 532888.6675 EPtot = -2059630.7998 BOND = 22126.7951 ANGLE = 58884.3499 DIHED = 77603.2987 1-4 NB = 25732.8769 1-4 EEL = 340849.8356 VDWAALS = 216774.1554 EELEC = -2801602.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 79831.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526744.8915 EKtot = 532513.9270 EPtot = -2059258.8185 BOND = 22056.5958 ANGLE = 58798.3495 DIHED = 77489.6684 1-4 NB = 25556.2960 1-4 EEL = 341297.9535 VDWAALS = 217113.6948 EELEC = -2801571.3765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 79832.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526746.8995 EKtot = 532511.2903 EPtot = -2059258.1898 BOND = 22100.8579 ANGLE = 58803.3384 DIHED = 77394.8829 1-4 NB = 25565.0061 1-4 EEL = 341101.8064 VDWAALS = 216591.6322 EELEC = -2800815.7137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5003E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 79833.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526739.4606 EKtot = 532981.1789 EPtot = -2059720.6395 BOND = 22263.9399 ANGLE = 58685.6952 DIHED = 77289.9572 1-4 NB = 25704.8362 1-4 EEL = 341409.1993 VDWAALS = 217344.6671 EELEC = -2802418.9344 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 79834.000 TEMP(K) = 348.90 PRESS = 0.0 Etot = -1526745.7979 EKtot = 533728.8618 EPtot = -2060474.6597 BOND = 22017.0894 ANGLE = 58544.1257 DIHED = 77334.5538 1-4 NB = 25593.4684 1-4 EEL = 341103.2440 VDWAALS = 216432.3562 EELEC = -2801499.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4495E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 79835.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526746.8233 EKtot = 532872.0248 EPtot = -2059618.8482 BOND = 22165.9457 ANGLE = 58501.6707 DIHED = 77476.8360 1-4 NB = 25736.5609 1-4 EEL = 341271.3379 VDWAALS = 215993.3049 EELEC = -2800764.5043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 79836.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526744.0270 EKtot = 533196.7540 EPtot = -2059940.7810 BOND = 22209.3097 ANGLE = 58575.6518 DIHED = 77502.2069 1-4 NB = 25648.8847 1-4 EEL = 341214.0422 VDWAALS = 217987.5917 EELEC = -2803078.4680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 79837.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526741.6364 EKtot = 532489.4857 EPtot = -2059231.1221 BOND = 21942.4320 ANGLE = 58803.0887 DIHED = 77276.7942 1-4 NB = 25737.4905 1-4 EEL = 341275.9221 VDWAALS = 218619.6193 EELEC = -2802886.4691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 79838.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526748.2481 EKtot = 532816.6523 EPtot = -2059564.9004 BOND = 22030.0384 ANGLE = 58725.3830 DIHED = 77629.2353 1-4 NB = 25735.3761 1-4 EEL = 341371.3143 VDWAALS = 217326.6593 EELEC = -2802382.9069 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4811E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 79839.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1526746.5749 EKtot = 533890.7274 EPtot = -2060637.3023 BOND = 22184.9409 ANGLE = 58681.4024 DIHED = 77513.9912 1-4 NB = 25634.7089 1-4 EEL = 340978.8584 VDWAALS = 217346.7737 EELEC = -2802977.9778 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 79840.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526747.8635 EKtot = 533116.0596 EPtot = -2059863.9231 BOND = 22169.2358 ANGLE = 58372.3934 DIHED = 77318.2539 1-4 NB = 25625.1078 1-4 EEL = 341422.7137 VDWAALS = 215640.1300 EELEC = -2800411.7577 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 79841.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526748.5106 EKtot = 533310.5338 EPtot = -2060059.0444 BOND = 22031.1677 ANGLE = 58443.6717 DIHED = 77311.0549 1-4 NB = 25643.5395 1-4 EEL = 341277.8268 VDWAALS = 217721.6549 EELEC = -2802487.9598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5104E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 79842.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526750.1820 EKtot = 533207.1139 EPtot = -2059957.2959 BOND = 21992.5426 ANGLE = 58667.3048 DIHED = 77557.5877 1-4 NB = 25615.3129 1-4 EEL = 341445.4720 VDWAALS = 216351.6425 EELEC = -2801587.1582 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 79843.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526740.8063 EKtot = 532139.0600 EPtot = -2058879.8663 BOND = 22119.4149 ANGLE = 58990.9261 DIHED = 77354.2267 1-4 NB = 25603.6273 1-4 EEL = 341137.3954 VDWAALS = 217061.8546 EELEC = -2801147.3113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4597E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 79844.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526745.4673 EKtot = 533380.2362 EPtot = -2060125.7035 BOND = 21876.7295 ANGLE = 58534.5610 DIHED = 77427.2346 1-4 NB = 25676.9172 1-4 EEL = 341684.7591 VDWAALS = 217727.2804 EELEC = -2803053.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 79845.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526738.3802 EKtot = 532087.8928 EPtot = -2058826.2730 BOND = 22265.5140 ANGLE = 58673.7921 DIHED = 77387.7399 1-4 NB = 25685.6048 1-4 EEL = 341217.2121 VDWAALS = 215538.4635 EELEC = -2799594.5993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4809E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 79846.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526735.8789 EKtot = 533050.4644 EPtot = -2059786.3433 BOND = 22198.9884 ANGLE = 58967.4251 DIHED = 77497.5120 1-4 NB = 25638.4388 1-4 EEL = 341124.5724 VDWAALS = 217741.3783 EELEC = -2802954.6583 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 79847.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526743.8457 EKtot = 532394.8686 EPtot = -2059138.7142 BOND = 22121.4591 ANGLE = 58735.6374 DIHED = 77520.0095 1-4 NB = 25727.7896 1-4 EEL = 341435.8258 VDWAALS = 218166.2210 EELEC = -2802845.6565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 79848.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526747.6991 EKtot = 533106.2319 EPtot = -2059853.9309 BOND = 21822.6220 ANGLE = 58566.1517 DIHED = 77398.5212 1-4 NB = 25741.3099 1-4 EEL = 341532.0751 VDWAALS = 216899.8344 EELEC = -2801814.4453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 79849.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526746.4462 EKtot = 533606.8412 EPtot = -2060353.2874 BOND = 22109.3804 ANGLE = 58710.8596 DIHED = 77168.7215 1-4 NB = 25692.8335 1-4 EEL = 340991.7681 VDWAALS = 218106.8493 EELEC = -2803133.6998 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 79850.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526743.4271 EKtot = 533059.8799 EPtot = -2059803.3070 BOND = 22243.7934 ANGLE = 58827.7149 DIHED = 77290.8949 1-4 NB = 25651.0404 1-4 EEL = 341130.9792 VDWAALS = 216318.2353 EELEC = -2801265.9652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 79851.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526742.8228 EKtot = 533217.2610 EPtot = -2059960.0838 BOND = 22163.5635 ANGLE = 58700.9948 DIHED = 77380.2227 1-4 NB = 25704.3618 1-4 EEL = 341049.8778 VDWAALS = 217896.3741 EELEC = -2802855.4786 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4485E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 79852.000 TEMP(K) = 349.02 PRESS = 0.0 Etot = -1526745.9802 EKtot = 533902.9528 EPtot = -2060648.9330 BOND = 22244.0372 ANGLE = 58475.5536 DIHED = 77244.3329 1-4 NB = 25626.7155 1-4 EEL = 341398.5623 VDWAALS = 218192.0338 EELEC = -2803830.1683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4913E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 79853.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1526740.3657 EKtot = 532086.7421 EPtot = -2058827.1078 BOND = 22346.9655 ANGLE = 58609.4242 DIHED = 77371.5371 1-4 NB = 25594.3712 1-4 EEL = 340765.6621 VDWAALS = 217082.1432 EELEC = -2800597.2112 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4328E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 79854.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526746.4612 EKtot = 532968.6534 EPtot = -2059715.1146 BOND = 21944.5024 ANGLE = 58698.4616 DIHED = 77458.1768 1-4 NB = 25642.3280 1-4 EEL = 341263.7767 VDWAALS = 216311.4035 EELEC = -2801033.7636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 79855.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526746.7866 EKtot = 532542.4032 EPtot = -2059289.1898 BOND = 22056.5051 ANGLE = 58538.7942 DIHED = 77262.1737 1-4 NB = 25614.2807 1-4 EEL = 341103.7943 VDWAALS = 216879.0194 EELEC = -2800743.7572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 79856.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526742.3758 EKtot = 532835.2901 EPtot = -2059577.6659 BOND = 22108.2505 ANGLE = 58472.5048 DIHED = 77350.3882 1-4 NB = 25628.7825 1-4 EEL = 341228.5582 VDWAALS = 218318.4907 EELEC = -2802684.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 79857.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526740.3454 EKtot = 532760.2956 EPtot = -2059500.6411 BOND = 21993.7350 ANGLE = 58892.1457 DIHED = 77348.6102 1-4 NB = 25624.5497 1-4 EEL = 341173.8376 VDWAALS = 216520.6674 EELEC = -2801054.1867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 79858.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526742.2431 EKtot = 532896.7039 EPtot = -2059638.9470 BOND = 22033.6377 ANGLE = 58647.8086 DIHED = 77343.4908 1-4 NB = 25586.3383 1-4 EEL = 340995.5893 VDWAALS = 217587.8193 EELEC = -2801833.6311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 79859.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526744.1896 EKtot = 533367.7691 EPtot = -2060111.9587 BOND = 22094.0830 ANGLE = 58756.9857 DIHED = 77298.7372 1-4 NB = 25560.4785 1-4 EEL = 340979.2049 VDWAALS = 217646.6644 EELEC = -2802448.1124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 79860.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526743.7278 EKtot = 532515.8803 EPtot = -2059259.6081 BOND = 22157.4176 ANGLE = 58394.2958 DIHED = 77555.7057 1-4 NB = 25610.0134 1-4 EEL = 341460.1053 VDWAALS = 218041.1643 EELEC = -2802478.3103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5038E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 79861.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526739.6831 EKtot = 533064.4867 EPtot = -2059804.1698 BOND = 22224.7875 ANGLE = 58671.3361 DIHED = 77283.9265 1-4 NB = 25601.3999 1-4 EEL = 341018.8083 VDWAALS = 217964.1038 EELEC = -2802568.5320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 79862.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1526741.1049 EKtot = 533644.6519 EPtot = -2060385.7569 BOND = 22007.1650 ANGLE = 58528.5354 DIHED = 77282.6219 1-4 NB = 25519.9156 1-4 EEL = 341131.1515 VDWAALS = 217661.0474 EELEC = -2802516.1938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 79863.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526745.4966 EKtot = 533567.6762 EPtot = -2060313.1727 BOND = 21982.7567 ANGLE = 58499.1997 DIHED = 77433.6463 1-4 NB = 25564.2216 1-4 EEL = 340902.9939 VDWAALS = 216416.4138 EELEC = -2801112.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 79864.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526744.8582 EKtot = 533420.2835 EPtot = -2060165.1418 BOND = 22117.1565 ANGLE = 58596.8333 DIHED = 77227.3876 1-4 NB = 25579.0247 1-4 EEL = 341075.4050 VDWAALS = 218473.6029 EELEC = -2803234.5517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4644E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 79865.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526741.3621 EKtot = 532901.2972 EPtot = -2059642.6593 BOND = 22069.0708 ANGLE = 58390.6477 DIHED = 77269.6478 1-4 NB = 25554.4715 1-4 EEL = 341262.2504 VDWAALS = 216019.7586 EELEC = -2800208.5061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 79866.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1526738.8273 EKtot = 533304.8648 EPtot = -2060043.6921 BOND = 22058.2591 ANGLE = 58827.7651 DIHED = 77180.0803 1-4 NB = 25677.5011 1-4 EEL = 341139.3370 VDWAALS = 218492.2137 EELEC = -2803418.8484 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4742E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 79867.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526734.7314 EKtot = 532214.0389 EPtot = -2058948.7704 BOND = 22216.6633 ANGLE = 58443.4016 DIHED = 77375.5182 1-4 NB = 25580.2694 1-4 EEL = 341261.2320 VDWAALS = 216652.1967 EELEC = -2800478.0516 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4442E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 79868.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526746.9364 EKtot = 533361.1514 EPtot = -2060108.0878 BOND = 21998.0223 ANGLE = 58239.0497 DIHED = 77259.8077 1-4 NB = 25565.1722 1-4 EEL = 341034.4605 VDWAALS = 217645.7552 EELEC = -2801850.3554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 79869.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526743.0198 EKtot = 532919.6796 EPtot = -2059662.6994 BOND = 21929.6063 ANGLE = 58746.1758 DIHED = 77365.5589 1-4 NB = 25659.7696 1-4 EEL = 341449.8622 VDWAALS = 217140.9928 EELEC = -2801954.6650 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 79870.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526743.8412 EKtot = 532608.8089 EPtot = -2059352.6501 BOND = 22045.4144 ANGLE = 58538.3347 DIHED = 77297.2805 1-4 NB = 25641.6619 1-4 EEL = 341017.0626 VDWAALS = 215884.3777 EELEC = -2799776.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 79871.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526739.3775 EKtot = 533635.2912 EPtot = -2060374.6687 BOND = 21755.3716 ANGLE = 58804.9296 DIHED = 77360.6361 1-4 NB = 25779.8052 1-4 EEL = 341234.1815 VDWAALS = 217731.2465 EELEC = -2803040.8392 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4968E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 79872.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1526745.4492 EKtot = 533378.3592 EPtot = -2060123.8084 BOND = 22144.6530 ANGLE = 58235.2527 DIHED = 77520.7582 1-4 NB = 25494.4108 1-4 EEL = 340940.4431 VDWAALS = 217156.0326 EELEC = -2801615.3588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 79873.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1526746.5625 EKtot = 533507.2620 EPtot = -2060253.8245 BOND = 21922.4840 ANGLE = 58344.4026 DIHED = 77373.1306 1-4 NB = 25747.1003 1-4 EEL = 341493.2931 VDWAALS = 217116.9059 EELEC = -2802251.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 79874.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526735.3938 EKtot = 533090.4044 EPtot = -2059825.7982 BOND = 22071.2659 ANGLE = 58795.4672 DIHED = 77610.3484 1-4 NB = 25659.2370 1-4 EEL = 341121.4784 VDWAALS = 216852.6103 EELEC = -2801936.2053 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 79875.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526741.8069 EKtot = 532964.0199 EPtot = -2059705.8268 BOND = 22257.3571 ANGLE = 58359.2089 DIHED = 77578.2326 1-4 NB = 25792.6841 1-4 EEL = 341193.4081 VDWAALS = 215563.0045 EELEC = -2800449.7222 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5100E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 79876.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526742.6697 EKtot = 533518.2680 EPtot = -2060260.9377 BOND = 21989.8952 ANGLE = 58364.3303 DIHED = 77365.2445 1-4 NB = 25547.2696 1-4 EEL = 341032.5034 VDWAALS = 216709.6089 EELEC = -2801269.7895 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4712E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 79877.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1526745.4322 EKtot = 533709.1688 EPtot = -2060454.6010 BOND = 21891.2766 ANGLE = 58548.8787 DIHED = 77265.1029 1-4 NB = 25656.6019 1-4 EEL = 341079.7787 VDWAALS = 215911.0380 EELEC = -2800807.2779 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 79878.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526737.7992 EKtot = 532756.2470 EPtot = -2059494.0462 BOND = 21935.5907 ANGLE = 58795.3442 DIHED = 77212.0908 1-4 NB = 25664.2317 1-4 EEL = 340890.2329 VDWAALS = 217159.1533 EELEC = -2801150.6898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 79879.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526735.8198 EKtot = 533179.8353 EPtot = -2059915.6551 BOND = 22128.9275 ANGLE = 58678.5856 DIHED = 77497.7066 1-4 NB = 25670.1113 1-4 EEL = 341038.2014 VDWAALS = 216993.4116 EELEC = -2801922.5990 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4767E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 79880.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1526737.6517 EKtot = 532390.5326 EPtot = -2059128.1843 BOND = 22182.4214 ANGLE = 58468.4181 DIHED = 77416.3483 1-4 NB = 25608.7476 1-4 EEL = 340978.6730 VDWAALS = 217206.5846 EELEC = -2800989.3773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 79881.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526739.1275 EKtot = 532992.0511 EPtot = -2059731.1786 BOND = 22258.2930 ANGLE = 58149.0545 DIHED = 77326.1518 1-4 NB = 25698.4315 1-4 EEL = 341033.9608 VDWAALS = 217846.3087 EELEC = -2802043.3789 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 79882.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1526739.0025 EKtot = 534113.8384 EPtot = -2060852.8409 BOND = 21958.2695 ANGLE = 58543.3070 DIHED = 77324.6811 1-4 NB = 25616.5801 1-4 EEL = 340962.2155 VDWAALS = 216863.6682 EELEC = -2802121.5623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4491E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 79883.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526735.0884 EKtot = 532500.6332 EPtot = -2059235.7216 BOND = 22158.7851 ANGLE = 58729.0206 DIHED = 77459.9072 1-4 NB = 25604.3842 1-4 EEL = 340879.3702 VDWAALS = 217860.4069 EELEC = -2801927.5959 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 79884.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526735.6753 EKtot = 533101.6156 EPtot = -2059837.2910 BOND = 22095.5180 ANGLE = 58473.9437 DIHED = 77399.1823 1-4 NB = 25737.3041 1-4 EEL = 341166.2155 VDWAALS = 218551.6796 EELEC = -2803261.1342 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 79885.000 TEMP(K) = 349.06 PRESS = 0.0 Etot = -1526739.7314 EKtot = 533967.7298 EPtot = -2060707.4613 BOND = 21914.7107 ANGLE = 58311.7158 DIHED = 77533.5835 1-4 NB = 25703.3588 1-4 EEL = 341253.0367 VDWAALS = 217920.4074 EELEC = -2803344.2740 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5062E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 79886.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526744.1197 EKtot = 532838.4001 EPtot = -2059582.5199 BOND = 22062.3802 ANGLE = 58438.2855 DIHED = 77206.6702 1-4 NB = 25692.2499 1-4 EEL = 341130.9270 VDWAALS = 216959.6891 EELEC = -2801072.7218 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 79887.000 TEMP(K) = 348.95 PRESS = 0.0 Etot = -1526745.2380 EKtot = 533792.2080 EPtot = -2060537.4460 BOND = 22107.0465 ANGLE = 58302.0116 DIHED = 77408.5776 1-4 NB = 25600.3133 1-4 EEL = 341181.7468 VDWAALS = 216980.4749 EELEC = -2802117.6166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 79888.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526741.5075 EKtot = 532277.3757 EPtot = -2059018.8832 BOND = 21964.0778 ANGLE = 58819.4505 DIHED = 77276.5356 1-4 NB = 25570.5389 1-4 EEL = 340981.5639 VDWAALS = 217607.4166 EELEC = -2801238.4664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 79889.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526733.3527 EKtot = 533057.5527 EPtot = -2059790.9054 BOND = 22284.5984 ANGLE = 58704.7452 DIHED = 77343.6072 1-4 NB = 25511.6101 1-4 EEL = 340951.3248 VDWAALS = 218391.6591 EELEC = -2802978.4502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5019E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 79890.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526741.8892 EKtot = 532655.4392 EPtot = -2059397.3285 BOND = 21995.3219 ANGLE = 58450.2647 DIHED = 77284.1096 1-4 NB = 25648.2034 1-4 EEL = 341186.9631 VDWAALS = 216248.4150 EELEC = -2800210.6061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 79891.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1526746.6347 EKtot = 533178.2082 EPtot = -2059924.8430 BOND = 21830.9545 ANGLE = 58734.1053 DIHED = 77293.5093 1-4 NB = 25636.3787 1-4 EEL = 341194.3019 VDWAALS = 217716.5534 EELEC = -2802330.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 79892.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526739.1281 EKtot = 533236.3290 EPtot = -2059975.4571 BOND = 21983.9126 ANGLE = 58736.7653 DIHED = 77332.0732 1-4 NB = 25735.4275 1-4 EEL = 341282.5214 VDWAALS = 217064.7241 EELEC = -2802110.8812 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4461E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 79893.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526748.2859 EKtot = 533285.0024 EPtot = -2060033.2883 BOND = 22114.9316 ANGLE = 58466.3508 DIHED = 77314.5429 1-4 NB = 25585.5714 1-4 EEL = 340733.7059 VDWAALS = 216868.8731 EELEC = -2801117.2640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4744E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 79894.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526735.4263 EKtot = 532800.3897 EPtot = -2059535.8161 BOND = 22101.2159 ANGLE = 58321.9515 DIHED = 77376.7106 1-4 NB = 25594.0799 1-4 EEL = 340870.1505 VDWAALS = 216577.6666 EELEC = -2800377.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 79895.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1526737.9698 EKtot = 532355.8369 EPtot = -2059093.8067 BOND = 22030.6593 ANGLE = 58632.5557 DIHED = 77366.8984 1-4 NB = 25676.9075 1-4 EEL = 341117.2833 VDWAALS = 218123.1662 EELEC = -2802041.2770 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 79896.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526745.7106 EKtot = 532797.3033 EPtot = -2059543.0139 BOND = 21988.1189 ANGLE = 58622.6088 DIHED = 77273.0789 1-4 NB = 25600.6356 1-4 EEL = 341120.5080 VDWAALS = 218128.5917 EELEC = -2802276.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5460E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 79897.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526740.4194 EKtot = 533819.2718 EPtot = -2060559.6912 BOND = 21904.2536 ANGLE = 58501.2250 DIHED = 77542.2022 1-4 NB = 25603.5905 1-4 EEL = 341137.3884 VDWAALS = 217138.9992 EELEC = -2802387.3501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4959E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 79898.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1526728.8390 EKtot = 532463.7383 EPtot = -2059192.5773 BOND = 21999.9595 ANGLE = 58677.4180 DIHED = 77391.5163 1-4 NB = 25601.3223 1-4 EEL = 341194.2553 VDWAALS = 216109.7840 EELEC = -2800166.8326 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4407E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 79899.000 TEMP(K) = 349.40 PRESS = 0.0 Etot = -1526745.5202 EKtot = 534483.5133 EPtot = -2061229.0335 BOND = 21864.3143 ANGLE = 58579.1187 DIHED = 77292.7910 1-4 NB = 25527.3675 1-4 EEL = 340972.3019 VDWAALS = 218924.5936 EELEC = -2804389.5203 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 79900.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526743.7960 EKtot = 532595.2469 EPtot = -2059339.0429 BOND = 21869.4055 ANGLE = 58691.8520 DIHED = 77237.3752 1-4 NB = 25663.3690 1-4 EEL = 341316.5255 VDWAALS = 216666.6391 EELEC = -2800784.2092 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 79901.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526743.6080 EKtot = 532857.4024 EPtot = -2059601.0104 BOND = 22118.8859 ANGLE = 58890.1810 DIHED = 77360.8428 1-4 NB = 25658.6345 1-4 EEL = 340976.3767 VDWAALS = 217643.6511 EELEC = -2802249.5824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 79902.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526745.7912 EKtot = 532685.6665 EPtot = -2059431.4577 BOND = 22070.3807 ANGLE = 58443.4797 DIHED = 77280.2439 1-4 NB = 25795.8278 1-4 EEL = 340919.6036 VDWAALS = 218881.3119 EELEC = -2802822.3055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5201E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 79903.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526741.1469 EKtot = 532447.7162 EPtot = -2059188.8631 BOND = 22058.7972 ANGLE = 59082.3243 DIHED = 77196.2204 1-4 NB = 25568.1434 1-4 EEL = 340817.1196 VDWAALS = 216329.7966 EELEC = -2800241.2647 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4424E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 79904.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1526743.0141 EKtot = 532412.0899 EPtot = -2059155.1040 BOND = 21920.1682 ANGLE = 58905.2881 DIHED = 77431.8550 1-4 NB = 25710.4621 1-4 EEL = 340852.0639 VDWAALS = 216229.9973 EELEC = -2800204.9386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 79905.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1526739.2727 EKtot = 533414.0111 EPtot = -2060153.2837 BOND = 22146.2318 ANGLE = 58651.6161 DIHED = 77296.1180 1-4 NB = 25516.9212 1-4 EEL = 340797.8961 VDWAALS = 217841.0541 EELEC = -2802403.1210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5109E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 79906.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526743.0485 EKtot = 533454.7703 EPtot = -2060197.8188 BOND = 22175.9440 ANGLE = 58596.6201 DIHED = 77497.6452 1-4 NB = 25693.3983 1-4 EEL = 340978.7712 VDWAALS = 216424.0551 EELEC = -2801564.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 79907.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526747.5335 EKtot = 532913.0589 EPtot = -2059660.5924 BOND = 22139.2831 ANGLE = 58628.1035 DIHED = 77487.9272 1-4 NB = 25710.2779 1-4 EEL = 341051.2313 VDWAALS = 215316.2318 EELEC = -2799993.6472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 79908.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526746.4061 EKtot = 532922.3631 EPtot = -2059668.7692 BOND = 21816.4251 ANGLE = 58902.4136 DIHED = 77471.6387 1-4 NB = 25734.4598 1-4 EEL = 340782.6796 VDWAALS = 217263.1112 EELEC = -2801639.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 79909.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526742.6798 EKtot = 532975.1054 EPtot = -2059717.7852 BOND = 22177.5357 ANGLE = 58492.1267 DIHED = 77380.4212 1-4 NB = 25686.8508 1-4 EEL = 341309.0862 VDWAALS = 216990.3729 EELEC = -2801754.1787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 79910.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526747.0728 EKtot = 533226.9052 EPtot = -2059973.9780 BOND = 22244.1755 ANGLE = 58708.2780 DIHED = 77310.5914 1-4 NB = 25724.3579 1-4 EEL = 341053.2313 VDWAALS = 217788.0205 EELEC = -2802802.6325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 79911.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526741.2258 EKtot = 532739.6617 EPtot = -2059480.8875 BOND = 22410.5499 ANGLE = 58733.9216 DIHED = 77286.6848 1-4 NB = 25663.6674 1-4 EEL = 341137.3286 VDWAALS = 216989.7397 EELEC = -2801702.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 79912.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526740.7739 EKtot = 533338.6608 EPtot = -2060079.4346 BOND = 22091.1138 ANGLE = 58876.8854 DIHED = 77273.7206 1-4 NB = 25536.4747 1-4 EEL = 340706.6458 VDWAALS = 217495.1247 EELEC = -2802059.3996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4942E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 79913.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1526738.1655 EKtot = 533323.6554 EPtot = -2060061.8209 BOND = 22150.9783 ANGLE = 58793.2518 DIHED = 77522.9701 1-4 NB = 25694.1757 1-4 EEL = 341105.7766 VDWAALS = 216476.7869 EELEC = -2801805.7600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 79914.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526735.1205 EKtot = 532190.2330 EPtot = -2058925.3536 BOND = 22196.3076 ANGLE = 59098.9599 DIHED = 77550.3648 1-4 NB = 25590.0986 1-4 EEL = 340916.5140 VDWAALS = 217923.4693 EELEC = -2802201.0678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4662E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 79915.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526739.4011 EKtot = 533573.4646 EPtot = -2060312.8656 BOND = 22136.6558 ANGLE = 58879.1842 DIHED = 77354.3043 1-4 NB = 25653.4333 1-4 EEL = 341052.1982 VDWAALS = 218072.7308 EELEC = -2803461.3723 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 79916.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526738.7854 EKtot = 532627.3091 EPtot = -2059366.0945 BOND = 22045.4629 ANGLE = 58832.8684 DIHED = 77356.0022 1-4 NB = 25700.7554 1-4 EEL = 341164.2018 VDWAALS = 215882.2488 EELEC = -2800347.6339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 79917.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526740.1739 EKtot = 533217.6216 EPtot = -2059957.7955 BOND = 22096.5398 ANGLE = 58633.3383 DIHED = 77377.5777 1-4 NB = 25751.4913 1-4 EEL = 341056.6295 VDWAALS = 217045.3755 EELEC = -2801918.7476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 79918.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1526740.1531 EKtot = 532313.8178 EPtot = -2059053.9709 BOND = 22113.1790 ANGLE = 59154.5207 DIHED = 77599.5712 1-4 NB = 25591.8768 1-4 EEL = 340825.1031 VDWAALS = 215297.8792 EELEC = -2799636.1009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4820E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 79919.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526735.9339 EKtot = 532882.9694 EPtot = -2059618.9033 BOND = 22080.7026 ANGLE = 58899.7075 DIHED = 77584.5070 1-4 NB = 25694.7062 1-4 EEL = 341373.2096 VDWAALS = 216283.7290 EELEC = -2801535.4652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 79920.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1526740.2659 EKtot = 533981.6120 EPtot = -2060721.8779 BOND = 22200.5289 ANGLE = 58751.0565 DIHED = 77460.1511 1-4 NB = 25482.2407 1-4 EEL = 341079.8858 VDWAALS = 216869.7355 EELEC = -2802565.4763 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 79921.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526741.6379 EKtot = 532830.5558 EPtot = -2059572.1937 BOND = 21977.0150 ANGLE = 58442.9932 DIHED = 77308.0342 1-4 NB = 25722.5562 1-4 EEL = 341166.7950 VDWAALS = 217430.4103 EELEC = -2801619.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 79922.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526738.9837 EKtot = 532815.0583 EPtot = -2059554.0420 BOND = 22266.6729 ANGLE = 58647.8310 DIHED = 77487.5716 1-4 NB = 25600.7732 1-4 EEL = 341030.9042 VDWAALS = 219025.4124 EELEC = -2803613.2073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 79923.000 TEMP(K) = 347.70 PRESS = 0.0 Etot = -1526738.7977 EKtot = 531884.4850 EPtot = -2058623.2826 BOND = 22138.1061 ANGLE = 58945.3006 DIHED = 77380.6450 1-4 NB = 25561.2407 1-4 EEL = 341134.9269 VDWAALS = 216451.5146 EELEC = -2800235.0164 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 79924.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1526747.3221 EKtot = 533618.1724 EPtot = -2060365.4945 BOND = 21824.1816 ANGLE = 58720.6449 DIHED = 77407.6381 1-4 NB = 25698.2208 1-4 EEL = 341330.2524 VDWAALS = 218095.7488 EELEC = -2803442.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 79925.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526741.8412 EKtot = 532785.6346 EPtot = -2059527.4758 BOND = 21801.4653 ANGLE = 58674.5322 DIHED = 77399.4095 1-4 NB = 25793.1630 1-4 EEL = 341524.9998 VDWAALS = 216661.8602 EELEC = -2801382.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4951E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 79926.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526736.9668 EKtot = 532225.5473 EPtot = -2058962.5141 BOND = 22216.1041 ANGLE = 58861.5923 DIHED = 77445.5347 1-4 NB = 25631.4554 1-4 EEL = 340897.3120 VDWAALS = 216558.4185 EELEC = -2800572.9312 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 79927.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526740.0716 EKtot = 533257.3703 EPtot = -2059997.4419 BOND = 22088.7299 ANGLE = 59006.1879 DIHED = 77309.8620 1-4 NB = 25630.2007 1-4 EEL = 341195.6117 VDWAALS = 217190.7232 EELEC = -2802418.7573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 79928.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526739.2469 EKtot = 533534.5513 EPtot = -2060273.7982 BOND = 22126.1813 ANGLE = 58725.7444 DIHED = 77405.7324 1-4 NB = 25699.1641 1-4 EEL = 341186.3498 VDWAALS = 216218.3824 EELEC = -2801635.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4576E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 79929.000 TEMP(K) = 349.35 PRESS = 0.0 Etot = -1526745.7382 EKtot = 534411.4215 EPtot = -2061157.1597 BOND = 21955.6814 ANGLE = 58658.8542 DIHED = 77466.7280 1-4 NB = 25702.7360 1-4 EEL = 341419.4364 VDWAALS = 218796.3151 EELEC = -2805156.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 79930.000 TEMP(K) = 348.82 PRESS = 0.0 Etot = -1526744.1590 EKtot = 533598.7163 EPtot = -2060342.8753 BOND = 22348.9101 ANGLE = 58895.3688 DIHED = 77409.4549 1-4 NB = 25617.3568 1-4 EEL = 341159.6271 VDWAALS = 217394.6415 EELEC = -2803168.2345 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 79931.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526740.3601 EKtot = 532456.7650 EPtot = -2059197.1251 BOND = 22063.3983 ANGLE = 58773.4547 DIHED = 77322.9246 1-4 NB = 25608.3519 1-4 EEL = 341043.8207 VDWAALS = 217774.8681 EELEC = -2801783.9433 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 79932.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526746.4677 EKtot = 532904.6344 EPtot = -2059651.1021 BOND = 21812.8693 ANGLE = 58803.1892 DIHED = 77393.6428 1-4 NB = 25578.4027 1-4 EEL = 341077.1253 VDWAALS = 217195.9567 EELEC = -2801512.2881 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 79933.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526744.9036 EKtot = 532870.1367 EPtot = -2059615.0404 BOND = 22060.7928 ANGLE = 58526.6177 DIHED = 77372.6986 1-4 NB = 25793.1093 1-4 EEL = 341196.4083 VDWAALS = 215985.5775 EELEC = -2800550.2446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5368E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 79934.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526741.3121 EKtot = 532441.1224 EPtot = -2059182.4346 BOND = 22117.0241 ANGLE = 58544.9265 DIHED = 77275.3759 1-4 NB = 25664.0135 1-4 EEL = 341125.9570 VDWAALS = 216796.8080 EELEC = -2800706.5397 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 79935.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526743.5729 EKtot = 532985.5889 EPtot = -2059729.1617 BOND = 21942.5268 ANGLE = 58992.2125 DIHED = 77248.5480 1-4 NB = 25647.6962 1-4 EEL = 341073.1860 VDWAALS = 217575.9145 EELEC = -2802209.2457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 79936.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526748.5778 EKtot = 533145.1643 EPtot = -2059893.7421 BOND = 22105.8785 ANGLE = 58621.4576 DIHED = 77385.5950 1-4 NB = 25681.7070 1-4 EEL = 341454.6544 VDWAALS = 216838.6222 EELEC = -2801981.6567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 79937.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526744.6877 EKtot = 533487.0673 EPtot = -2060231.7550 BOND = 22001.6614 ANGLE = 58746.4874 DIHED = 77090.0354 1-4 NB = 25637.2602 1-4 EEL = 341145.0840 VDWAALS = 216041.1007 EELEC = -2800893.3840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 79938.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526738.2911 EKtot = 533462.6824 EPtot = -2060200.9735 BOND = 22086.4052 ANGLE = 59046.2388 DIHED = 77260.8023 1-4 NB = 25623.9336 1-4 EEL = 341229.7302 VDWAALS = 218193.9660 EELEC = -2803642.0495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 79939.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1526744.4570 EKtot = 532823.9908 EPtot = -2059568.4479 BOND = 22136.7682 ANGLE = 58618.8144 DIHED = 77336.4226 1-4 NB = 25549.7122 1-4 EEL = 340993.9530 VDWAALS = 216275.5110 EELEC = -2800479.6294 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 79940.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1526739.3728 EKtot = 532658.0245 EPtot = -2059397.3973 BOND = 22024.6833 ANGLE = 58704.6149 DIHED = 77486.0298 1-4 NB = 25661.1933 1-4 EEL = 341105.9175 VDWAALS = 216936.4312 EELEC = -2801316.2673 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 79941.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526740.3033 EKtot = 533376.6028 EPtot = -2060116.9060 BOND = 22102.8661 ANGLE = 58726.0435 DIHED = 77399.7310 1-4 NB = 25571.4615 1-4 EEL = 341042.4290 VDWAALS = 216835.2091 EELEC = -2801794.6461 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 79942.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1526739.1724 EKtot = 532125.1915 EPtot = -2058864.3639 BOND = 22038.4235 ANGLE = 58632.7391 DIHED = 77216.7729 1-4 NB = 25750.8328 1-4 EEL = 341538.2540 VDWAALS = 217425.6829 EELEC = -2801467.0690 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 79943.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1526739.6832 EKtot = 532764.0851 EPtot = -2059503.7683 BOND = 21826.1640 ANGLE = 58926.7384 DIHED = 77449.0540 1-4 NB = 25569.7069 1-4 EEL = 341189.8275 VDWAALS = 215720.0074 EELEC = -2800185.2665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 79944.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526744.0924 EKtot = 533195.1432 EPtot = -2059939.2356 BOND = 21767.4756 ANGLE = 58460.7339 DIHED = 77406.4648 1-4 NB = 25715.3480 1-4 EEL = 341084.1381 VDWAALS = 217513.6364 EELEC = -2801887.0324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 79945.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1526743.5658 EKtot = 533782.5194 EPtot = -2060526.0852 BOND = 22126.5807 ANGLE = 58350.8833 DIHED = 77336.6573 1-4 NB = 25632.6750 1-4 EEL = 340971.5672 VDWAALS = 217246.6851 EELEC = -2802191.1338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 79946.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526738.0336 EKtot = 533146.2074 EPtot = -2059884.2410 BOND = 22191.8309 ANGLE = 58574.8372 DIHED = 77378.6020 1-4 NB = 25604.6706 1-4 EEL = 341007.2195 VDWAALS = 216694.9335 EELEC = -2801336.3348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 79947.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526736.3444 EKtot = 533474.0941 EPtot = -2060210.4385 BOND = 22266.2823 ANGLE = 58500.9347 DIHED = 77322.9403 1-4 NB = 25545.5381 1-4 EEL = 340952.7516 VDWAALS = 217731.7209 EELEC = -2802530.6063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 79948.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1526733.9756 EKtot = 532534.8495 EPtot = -2059268.8251 BOND = 22232.4333 ANGLE = 58461.8093 DIHED = 77391.7960 1-4 NB = 25641.1363 1-4 EEL = 340947.2864 VDWAALS = 217853.8757 EELEC = -2801797.1622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 79949.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526744.0064 EKtot = 533761.3460 EPtot = -2060505.3524 BOND = 21795.9790 ANGLE = 58578.2290 DIHED = 77270.8962 1-4 NB = 25569.1040 1-4 EEL = 341177.2528 VDWAALS = 218807.6958 EELEC = -2803704.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5305E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 79950.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1526736.5209 EKtot = 533203.0641 EPtot = -2059939.5849 BOND = 22033.9325 ANGLE = 58491.0573 DIHED = 77359.0534 1-4 NB = 25617.0392 1-4 EEL = 341460.7299 VDWAALS = 217265.2369 EELEC = -2802166.6341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 79951.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526740.3389 EKtot = 532323.9211 EPtot = -2059064.2600 BOND = 21997.2156 ANGLE = 58659.1530 DIHED = 77473.9755 1-4 NB = 25483.2203 1-4 EEL = 340879.3245 VDWAALS = 214825.3209 EELEC = -2798382.4697 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 79952.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526737.0683 EKtot = 532851.0142 EPtot = -2059588.0825 BOND = 21984.5918 ANGLE = 58763.1105 DIHED = 77243.8279 1-4 NB = 25685.7151 1-4 EEL = 341386.9885 VDWAALS = 216579.5575 EELEC = -2801231.8737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 79953.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526741.6810 EKtot = 532562.3555 EPtot = -2059304.0365 BOND = 21856.9561 ANGLE = 58817.6749 DIHED = 77282.3154 1-4 NB = 25650.7149 1-4 EEL = 340934.1392 VDWAALS = 216600.9641 EELEC = -2800446.8011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 79954.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526740.0084 EKtot = 532811.7205 EPtot = -2059551.7289 BOND = 22139.5753 ANGLE = 58483.8798 DIHED = 77347.0233 1-4 NB = 25486.3406 1-4 EEL = 341090.3855 VDWAALS = 216834.7843 EELEC = -2800933.7176 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 79955.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526731.9151 EKtot = 532495.9002 EPtot = -2059227.8153 BOND = 22186.7760 ANGLE = 58312.3008 DIHED = 77331.4209 1-4 NB = 25527.8413 1-4 EEL = 341340.6764 VDWAALS = 217762.0382 EELEC = -2801688.8687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4870E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 79956.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526744.0572 EKtot = 533137.4046 EPtot = -2059881.4618 BOND = 22043.1736 ANGLE = 58391.3402 DIHED = 77613.7750 1-4 NB = 25591.8111 1-4 EEL = 341072.7705 VDWAALS = 217659.3664 EELEC = -2802253.6986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4868E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 79957.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1526737.2974 EKtot = 532624.3536 EPtot = -2059361.6510 BOND = 22140.8608 ANGLE = 58642.0006 DIHED = 77412.6056 1-4 NB = 25630.5202 1-4 EEL = 341259.4606 VDWAALS = 217925.0005 EELEC = -2802372.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 79958.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1526741.4878 EKtot = 532701.3950 EPtot = -2059442.8827 BOND = 22076.6990 ANGLE = 58503.9993 DIHED = 77320.6890 1-4 NB = 25806.2376 1-4 EEL = 341170.4535 VDWAALS = 217394.0130 EELEC = -2801714.9742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 79959.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1526740.3433 EKtot = 533398.6670 EPtot = -2060139.0102 BOND = 22197.8733 ANGLE = 58649.2249 DIHED = 77395.2345 1-4 NB = 25627.5029 1-4 EEL = 341138.1467 VDWAALS = 218176.6231 EELEC = -2803323.6157 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 79960.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1526741.9883 EKtot = 533547.7270 EPtot = -2060289.7153 BOND = 22048.9746 ANGLE = 58519.6431 DIHED = 77431.4037 1-4 NB = 25645.6990 1-4 EEL = 341068.1962 VDWAALS = 218868.3819 EELEC = -2803872.0139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 79961.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526746.0977 EKtot = 533079.9620 EPtot = -2059826.0597 BOND = 22192.5097 ANGLE = 58461.3442 DIHED = 77309.8626 1-4 NB = 25775.9031 1-4 EEL = 341231.8986 VDWAALS = 218432.3407 EELEC = -2803229.9186 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 79962.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526742.5661 EKtot = 532887.1113 EPtot = -2059629.6774 BOND = 21865.8352 ANGLE = 58827.8161 DIHED = 77419.7890 1-4 NB = 25621.9225 1-4 EEL = 340931.9106 VDWAALS = 217263.0656 EELEC = -2801560.0163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 79963.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526733.7798 EKtot = 532512.8653 EPtot = -2059246.6451 BOND = 21847.4374 ANGLE = 58713.0662 DIHED = 77467.0241 1-4 NB = 25732.9441 1-4 EEL = 341189.9114 VDWAALS = 216112.4232 EELEC = -2800309.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 79964.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526738.9446 EKtot = 533474.4319 EPtot = -2060213.3765 BOND = 22162.9990 ANGLE = 58551.4128 DIHED = 77235.0527 1-4 NB = 25539.8240 1-4 EEL = 341172.3804 VDWAALS = 218194.3600 EELEC = -2803069.4054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 79965.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526733.8661 EKtot = 532828.3326 EPtot = -2059562.1987 BOND = 22242.1075 ANGLE = 58728.2295 DIHED = 77412.2829 1-4 NB = 25346.6941 1-4 EEL = 340827.1239 VDWAALS = 216423.4053 EELEC = -2800542.0418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 79966.000 TEMP(K) = 348.78 PRESS = 0.0 Etot = -1526739.1899 EKtot = 533534.9369 EPtot = -2060274.1268 BOND = 22025.5892 ANGLE = 58721.5034 DIHED = 77514.5297 1-4 NB = 25672.6316 1-4 EEL = 341204.9992 VDWAALS = 217751.9940 EELEC = -2803165.3737 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 79967.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526739.9525 EKtot = 533133.5836 EPtot = -2059873.5361 BOND = 22101.5059 ANGLE = 58498.4430 DIHED = 77337.8364 1-4 NB = 25690.5123 1-4 EEL = 341025.3887 VDWAALS = 216912.7488 EELEC = -2801439.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 79968.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526741.7224 EKtot = 533151.5144 EPtot = -2059893.2368 BOND = 22326.6446 ANGLE = 58804.6882 DIHED = 77462.6472 1-4 NB = 25537.7008 1-4 EEL = 340861.2931 VDWAALS = 216672.8321 EELEC = -2801559.0428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 79969.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1526739.3491 EKtot = 531966.6134 EPtot = -2058705.9625 BOND = 22259.6851 ANGLE = 58532.3348 DIHED = 77320.3620 1-4 NB = 25612.7766 1-4 EEL = 340759.8313 VDWAALS = 217187.3700 EELEC = -2800378.3223 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 79970.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526734.1415 EKtot = 532798.8699 EPtot = -2059533.0114 BOND = 22271.6191 ANGLE = 58467.0949 DIHED = 77311.0568 1-4 NB = 25710.4118 1-4 EEL = 341043.3662 VDWAALS = 216997.8630 EELEC = -2801334.4232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 79971.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1526734.3201 EKtot = 532448.6943 EPtot = -2059183.0144 BOND = 22331.3074 ANGLE = 58689.2857 DIHED = 77404.7872 1-4 NB = 25508.8681 1-4 EEL = 340895.9675 VDWAALS = 217129.8810 EELEC = -2801143.1113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 79972.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526738.2725 EKtot = 533116.9538 EPtot = -2059855.2263 BOND = 21963.3219 ANGLE = 58837.0386 DIHED = 77523.9283 1-4 NB = 25730.0860 1-4 EEL = 341006.0902 VDWAALS = 216355.7656 EELEC = -2801271.4569 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 79973.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1526731.3106 EKtot = 532231.8231 EPtot = -2058963.1337 BOND = 21964.1968 ANGLE = 58725.1084 DIHED = 77295.7401 1-4 NB = 25683.3725 1-4 EEL = 340815.2577 VDWAALS = 217770.8606 EELEC = -2801217.6699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 79974.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526729.6069 EKtot = 532727.7645 EPtot = -2059457.3714 BOND = 22205.0922 ANGLE = 58240.7129 DIHED = 77434.7172 1-4 NB = 25568.4098 1-4 EEL = 340988.2577 VDWAALS = 216211.5797 EELEC = -2800106.1410 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 79975.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1526725.6011 EKtot = 532193.8270 EPtot = -2058919.4281 BOND = 21868.0095 ANGLE = 58560.9499 DIHED = 77433.5648 1-4 NB = 25819.8016 1-4 EEL = 341214.2507 VDWAALS = 217697.0416 EELEC = -2801513.0462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 79976.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526733.7695 EKtot = 533434.1557 EPtot = -2060167.9251 BOND = 22088.3002 ANGLE = 58574.5334 DIHED = 77255.8244 1-4 NB = 25509.2086 1-4 EEL = 340638.4018 VDWAALS = 216343.9863 EELEC = -2800578.1799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 79977.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1526734.3492 EKtot = 533135.2279 EPtot = -2059869.5770 BOND = 22110.5289 ANGLE = 58535.2564 DIHED = 77491.2032 1-4 NB = 25541.7572 1-4 EEL = 340999.9010 VDWAALS = 217418.4402 EELEC = -2801966.6640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 79978.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526732.9669 EKtot = 532601.4356 EPtot = -2059334.4025 BOND = 22074.2683 ANGLE = 58522.6718 DIHED = 77361.9005 1-4 NB = 25665.5576 1-4 EEL = 341055.6778 VDWAALS = 216198.9444 EELEC = -2800213.4228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5033E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 79979.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526732.3045 EKtot = 533242.1859 EPtot = -2059974.4904 BOND = 22220.0079 ANGLE = 58431.9757 DIHED = 77453.8142 1-4 NB = 25701.5597 1-4 EEL = 341210.1523 VDWAALS = 217173.5843 EELEC = -2802165.5844 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 79980.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1526738.2195 EKtot = 533433.3509 EPtot = -2060171.5704 BOND = 22003.2070 ANGLE = 58574.1840 DIHED = 77336.7208 1-4 NB = 25577.0057 1-4 EEL = 341058.8949 VDWAALS = 217481.6220 EELEC = -2802203.2048 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 79981.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526732.8339 EKtot = 532843.0356 EPtot = -2059575.8695 BOND = 22198.7939 ANGLE = 58387.2254 DIHED = 77431.9444 1-4 NB = 25716.9861 1-4 EEL = 341084.7620 VDWAALS = 216805.6077 EELEC = -2801201.1890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 79982.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526737.2552 EKtot = 532550.0901 EPtot = -2059287.3454 BOND = 22348.4206 ANGLE = 58275.2873 DIHED = 77274.8929 1-4 NB = 25595.0206 1-4 EEL = 340886.4298 VDWAALS = 218157.8410 EELEC = -2801825.2376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 79983.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526736.8267 EKtot = 533014.7214 EPtot = -2059751.5481 BOND = 22117.1049 ANGLE = 58595.3349 DIHED = 77401.6573 1-4 NB = 25534.5086 1-4 EEL = 340992.4279 VDWAALS = 217220.6104 EELEC = -2801613.1920 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 79984.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526736.9743 EKtot = 533238.9248 EPtot = -2059975.8991 BOND = 22205.8875 ANGLE = 58670.2316 DIHED = 77489.3259 1-4 NB = 25557.4020 1-4 EEL = 340907.4955 VDWAALS = 216653.9524 EELEC = -2801460.1940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 79985.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1526731.0603 EKtot = 532561.5683 EPtot = -2059292.6286 BOND = 22060.8646 ANGLE = 58471.9680 DIHED = 77390.2329 1-4 NB = 25644.5966 1-4 EEL = 341160.0806 VDWAALS = 218746.6097 EELEC = -2802766.9809 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4605E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 79986.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526737.4707 EKtot = 532887.8823 EPtot = -2059625.3531 BOND = 21908.4667 ANGLE = 58445.9526 DIHED = 77402.0987 1-4 NB = 25678.3268 1-4 EEL = 341288.6766 VDWAALS = 216583.4157 EELEC = -2800932.2902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 79987.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526736.2229 EKtot = 532304.5884 EPtot = -2059040.8113 BOND = 21882.3251 ANGLE = 58682.2940 DIHED = 77247.8175 1-4 NB = 25688.0576 1-4 EEL = 341179.1259 VDWAALS = 217483.7329 EELEC = -2801204.1643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4496E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 79988.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526739.2967 EKtot = 533232.1384 EPtot = -2059971.4350 BOND = 21960.0426 ANGLE = 58658.0821 DIHED = 77430.1906 1-4 NB = 25637.4848 1-4 EEL = 341060.4151 VDWAALS = 217295.1887 EELEC = -2802012.8389 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4462E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 79989.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1526738.3223 EKtot = 532713.6472 EPtot = -2059451.9694 BOND = 21890.2508 ANGLE = 58844.8705 DIHED = 77420.2056 1-4 NB = 25718.6306 1-4 EEL = 340878.7546 VDWAALS = 217112.7188 EELEC = -2801317.4004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 79990.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526730.9929 EKtot = 532875.2052 EPtot = -2059606.1980 BOND = 22254.8867 ANGLE = 58597.8816 DIHED = 77222.0793 1-4 NB = 25631.7812 1-4 EEL = 341114.1710 VDWAALS = 218110.0530 EELEC = -2802537.0508 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4494E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 79991.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526738.2733 EKtot = 533020.0563 EPtot = -2059758.3296 BOND = 22072.8330 ANGLE = 58626.2635 DIHED = 77337.4850 1-4 NB = 25661.9669 1-4 EEL = 341009.6305 VDWAALS = 217155.5916 EELEC = -2801622.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 79992.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1526743.8993 EKtot = 533347.0442 EPtot = -2060090.9435 BOND = 22105.8514 ANGLE = 58757.6006 DIHED = 77292.6005 1-4 NB = 25726.7971 1-4 EEL = 341298.9128 VDWAALS = 217153.9594 EELEC = -2802426.6652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 79993.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1526730.5595 EKtot = 532547.8924 EPtot = -2059278.4520 BOND = 22503.7101 ANGLE = 58663.8767 DIHED = 77356.3217 1-4 NB = 25505.6937 1-4 EEL = 340960.3253 VDWAALS = 218074.5650 EELEC = -2802342.9444 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 79994.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1526732.5981 EKtot = 532894.1119 EPtot = -2059626.7100 BOND = 21963.3992 ANGLE = 58883.6886 DIHED = 77388.0731 1-4 NB = 25660.5967 1-4 EEL = 340925.5071 VDWAALS = 217496.9182 EELEC = -2801944.8930 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 79995.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1526742.3466 EKtot = 532437.2397 EPtot = -2059179.5863 BOND = 21811.7067 ANGLE = 58297.1404 DIHED = 77416.2891 1-4 NB = 25683.1797 1-4 EEL = 341309.3441 VDWAALS = 216127.1169 EELEC = -2799824.3633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 79996.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526740.8390 EKtot = 533282.1231 EPtot = -2060022.9621 BOND = 21914.2874 ANGLE = 58424.4448 DIHED = 77386.9865 1-4 NB = 25706.6787 1-4 EEL = 341094.6561 VDWAALS = 216397.4867 EELEC = -2800947.5024 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 79997.000 TEMP(K) = 349.08 PRESS = 0.0 Etot = -1526735.2700 EKtot = 533994.7193 EPtot = -2060729.9893 BOND = 21935.2358 ANGLE = 58746.1490 DIHED = 77189.8659 1-4 NB = 25566.7767 1-4 EEL = 340918.1497 VDWAALS = 217560.7633 EELEC = -2802646.9297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 79998.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1526730.5661 EKtot = 533760.8577 EPtot = -2060491.4238 BOND = 22136.8881 ANGLE = 58547.6166 DIHED = 77340.7175 1-4 NB = 25616.9230 1-4 EEL = 340907.0417 VDWAALS = 217298.4436 EELEC = -2802339.0543 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 79999.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526735.3718 EKtot = 533183.3364 EPtot = -2059918.7081 BOND = 21928.6273 ANGLE = 58514.2074 DIHED = 77320.2119 1-4 NB = 25714.2020 1-4 EEL = 340993.8981 VDWAALS = 218744.9832 EELEC = -2803134.8380 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 80000.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1526732.8650 EKtot = 532045.0132 EPtot = -2058777.8782 BOND = 22154.5111 ANGLE = 58655.1950 DIHED = 77285.5230 1-4 NB = 25666.2153 1-4 EEL = 341145.4699 VDWAALS = 216708.6478 EELEC = -2800393.4403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 80001.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526746.2518 EKtot = 533592.3197 EPtot = -2060338.5715 BOND = 21967.2948 ANGLE = 58565.7881 DIHED = 77272.1034 1-4 NB = 25676.1990 1-4 EEL = 341194.3658 VDWAALS = 218821.7781 EELEC = -2803836.1008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 80002.000 TEMP(K) = 348.98 PRESS = 0.0 Etot = -1526745.0599 EKtot = 533839.0729 EPtot = -2060584.1328 BOND = 22088.5510 ANGLE = 58291.5565 DIHED = 77123.0606 1-4 NB = 25750.0574 1-4 EEL = 341164.2114 VDWAALS = 218150.5340 EELEC = -2803152.1038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 80003.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526739.0618 EKtot = 532922.7620 EPtot = -2059661.8237 BOND = 22072.4577 ANGLE = 58681.9624 DIHED = 77257.4427 1-4 NB = 25597.6270 1-4 EEL = 341250.1235 VDWAALS = 216691.0400 EELEC = -2801212.4771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 80004.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526734.8540 EKtot = 532300.3889 EPtot = -2059035.2429 BOND = 22284.1557 ANGLE = 58706.3036 DIHED = 77312.3794 1-4 NB = 25764.3671 1-4 EEL = 341478.9834 VDWAALS = 217533.9874 EELEC = -2802115.4195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 80005.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1526738.7678 EKtot = 532979.7741 EPtot = -2059718.5419 BOND = 21997.9813 ANGLE = 58771.8589 DIHED = 77249.2454 1-4 NB = 25731.6669 1-4 EEL = 341185.6217 VDWAALS = 216862.9095 EELEC = -2801517.8256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 80006.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526743.0991 EKtot = 533249.0581 EPtot = -2059992.1572 BOND = 22287.7422 ANGLE = 58830.4283 DIHED = 77336.7375 1-4 NB = 25622.8440 1-4 EEL = 340839.8081 VDWAALS = 217901.6592 EELEC = -2802811.3764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 80007.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526739.3924 EKtot = 532993.1403 EPtot = -2059732.5328 BOND = 22285.5619 ANGLE = 58679.7928 DIHED = 77269.4600 1-4 NB = 25722.1778 1-4 EEL = 341194.5666 VDWAALS = 216764.2626 EELEC = -2801648.3545 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 80008.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526734.6225 EKtot = 532495.3685 EPtot = -2059229.9910 BOND = 21998.5866 ANGLE = 58601.6209 DIHED = 77339.0659 1-4 NB = 25736.3341 1-4 EEL = 341024.2278 VDWAALS = 217439.3874 EELEC = -2801369.2136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4623E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 80009.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526738.8491 EKtot = 533126.4832 EPtot = -2059865.3323 BOND = 22009.9974 ANGLE = 58717.3865 DIHED = 77369.3211 1-4 NB = 25679.8517 1-4 EEL = 340869.1073 VDWAALS = 218895.7238 EELEC = -2803406.7202 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 80010.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1526741.6680 EKtot = 533856.1311 EPtot = -2060597.7991 BOND = 21942.7569 ANGLE = 58220.5158 DIHED = 77293.5003 1-4 NB = 25679.0424 1-4 EEL = 341224.3691 VDWAALS = 217997.8083 EELEC = -2802955.7919 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 80011.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526734.8671 EKtot = 533219.3493 EPtot = -2059954.2165 BOND = 21804.6147 ANGLE = 58384.4023 DIHED = 77292.7040 1-4 NB = 25816.7578 1-4 EEL = 341510.4838 VDWAALS = 216979.5270 EELEC = -2801742.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 80012.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1526735.2843 EKtot = 532961.3826 EPtot = -2059696.6669 BOND = 22124.7326 ANGLE = 58670.7855 DIHED = 77367.5456 1-4 NB = 25650.6733 1-4 EEL = 341370.1223 VDWAALS = 217941.8873 EELEC = -2802822.4135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 80013.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526741.7153 EKtot = 532514.5806 EPtot = -2059256.2959 BOND = 21972.5629 ANGLE = 58263.8687 DIHED = 77233.3672 1-4 NB = 25736.7091 1-4 EEL = 341068.6976 VDWAALS = 218271.2567 EELEC = -2801802.7581 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 80014.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1526732.0233 EKtot = 533101.9712 EPtot = -2059833.9945 BOND = 22108.1706 ANGLE = 58508.5150 DIHED = 77187.0301 1-4 NB = 25491.3491 1-4 EEL = 341008.6235 VDWAALS = 217370.9084 EELEC = -2801508.5912 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 80015.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526737.3046 EKtot = 533284.6269 EPtot = -2060021.9315 BOND = 22323.5645 ANGLE = 58372.2625 DIHED = 77212.0452 1-4 NB = 25429.8586 1-4 EEL = 340868.7871 VDWAALS = 217617.4612 EELEC = -2801845.9107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 80016.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526734.2239 EKtot = 533030.2397 EPtot = -2059764.4636 BOND = 22051.6284 ANGLE = 58478.1750 DIHED = 77325.1694 1-4 NB = 25644.0697 1-4 EEL = 341122.1306 VDWAALS = 218734.6416 EELEC = -2803120.2783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 80017.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1526738.2615 EKtot = 532888.4481 EPtot = -2059626.7097 BOND = 22067.2446 ANGLE = 58487.3302 DIHED = 77229.0850 1-4 NB = 25720.4601 1-4 EEL = 341023.9426 VDWAALS = 217724.6704 EELEC = -2801879.4425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 80018.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526737.6829 EKtot = 533452.8746 EPtot = -2060190.5575 BOND = 22012.7957 ANGLE = 58873.3853 DIHED = 77478.8623 1-4 NB = 25620.8321 1-4 EEL = 340959.4319 VDWAALS = 216383.1080 EELEC = -2801518.9729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 80019.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526745.3891 EKtot = 533811.9810 EPtot = -2060557.3701 BOND = 22045.0935 ANGLE = 58446.7634 DIHED = 77189.9831 1-4 NB = 25482.6418 1-4 EEL = 340806.4618 VDWAALS = 215638.9385 EELEC = -2800167.2524 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 80020.000 TEMP(K) = 348.96 PRESS = 0.0 Etot = -1526740.3079 EKtot = 533815.2915 EPtot = -2060555.5994 BOND = 21888.4518 ANGLE = 58724.5397 DIHED = 77270.0406 1-4 NB = 25619.3534 1-4 EEL = 341128.5709 VDWAALS = 216758.9064 EELEC = -2801945.4622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 80021.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526734.5003 EKtot = 532585.3040 EPtot = -2059319.8043 BOND = 21999.0073 ANGLE = 58686.0489 DIHED = 77326.1212 1-4 NB = 25566.9226 1-4 EEL = 340979.4555 VDWAALS = 216742.2286 EELEC = -2800619.5883 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 80022.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526738.1683 EKtot = 532803.5949 EPtot = -2059541.7633 BOND = 22128.0397 ANGLE = 58642.9478 DIHED = 77302.9172 1-4 NB = 25575.9632 1-4 EEL = 341081.5014 VDWAALS = 217963.1347 EELEC = -2802236.2672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 80023.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526739.8899 EKtot = 532633.0692 EPtot = -2059372.9591 BOND = 22186.8577 ANGLE = 58345.6059 DIHED = 77284.6464 1-4 NB = 25582.3783 1-4 EEL = 341243.4691 VDWAALS = 217786.7801 EELEC = -2801802.6966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 80024.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526738.9531 EKtot = 533257.6847 EPtot = -2059996.6378 BOND = 22038.3885 ANGLE = 58639.4761 DIHED = 77503.0291 1-4 NB = 25662.3706 1-4 EEL = 341059.9073 VDWAALS = 217027.8942 EELEC = -2801927.7035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5208E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 80025.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526738.3784 EKtot = 532641.0858 EPtot = -2059379.4642 BOND = 22011.7638 ANGLE = 58760.8011 DIHED = 77367.6603 1-4 NB = 25622.3548 1-4 EEL = 341102.9175 VDWAALS = 216923.1460 EELEC = -2801168.1078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 80026.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1526732.8114 EKtot = 532749.9951 EPtot = -2059482.8065 BOND = 21964.4614 ANGLE = 58677.8819 DIHED = 77289.9301 1-4 NB = 25607.0503 1-4 EEL = 341151.3363 VDWAALS = 216989.8241 EELEC = -2801163.2908 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 80027.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1526731.8820 EKtot = 533070.2070 EPtot = -2059802.0890 BOND = 22072.8409 ANGLE = 58632.4173 DIHED = 77409.0848 1-4 NB = 25705.6146 1-4 EEL = 340988.0651 VDWAALS = 216935.1169 EELEC = -2801545.2287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 80028.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1526732.8326 EKtot = 533451.9274 EPtot = -2060184.7600 BOND = 22036.2380 ANGLE = 58618.5326 DIHED = 77252.2278 1-4 NB = 25584.5025 1-4 EEL = 341128.2465 VDWAALS = 217266.7610 EELEC = -2802071.2684 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 80029.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1526733.2773 EKtot = 532328.4242 EPtot = -2059061.7015 BOND = 22081.7322 ANGLE = 58581.3662 DIHED = 77239.7791 1-4 NB = 25614.9668 1-4 EEL = 341106.5229 VDWAALS = 215688.0885 EELEC = -2799374.1572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4815E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 80030.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526736.3442 EKtot = 532791.8442 EPtot = -2059528.1884 BOND = 22152.0830 ANGLE = 58479.0944 DIHED = 77307.2276 1-4 NB = 25571.2031 1-4 EEL = 341180.1145 VDWAALS = 216764.3672 EELEC = -2800982.2782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4389E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 80031.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526733.8011 EKtot = 533516.4725 EPtot = -2060250.2736 BOND = 22177.2988 ANGLE = 58438.4576 DIHED = 77468.7044 1-4 NB = 25634.9534 1-4 EEL = 341293.5386 VDWAALS = 217626.9458 EELEC = -2802890.1722 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4399E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 80032.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1526730.5951 EKtot = 533657.8172 EPtot = -2060388.4124 BOND = 22003.2630 ANGLE = 58588.1643 DIHED = 77386.4810 1-4 NB = 25605.9945 1-4 EEL = 341368.9749 VDWAALS = 217605.9922 EELEC = -2802947.2822 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 80033.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526734.8360 EKtot = 534057.0518 EPtot = -2060791.8878 BOND = 22301.2282 ANGLE = 58298.1413 DIHED = 77328.3443 1-4 NB = 25576.3432 1-4 EEL = 341235.2963 VDWAALS = 216798.0202 EELEC = -2802329.2612 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5020E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 80034.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526736.9743 EKtot = 533253.7233 EPtot = -2059990.6976 BOND = 22205.3569 ANGLE = 58497.1018 DIHED = 77407.7673 1-4 NB = 25546.3414 1-4 EEL = 340961.7506 VDWAALS = 216914.1153 EELEC = -2801523.1309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 80035.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1526736.7183 EKtot = 533459.9611 EPtot = -2060196.6794 BOND = 22197.9869 ANGLE = 58462.4657 DIHED = 77404.1536 1-4 NB = 25724.7329 1-4 EEL = 341167.0614 VDWAALS = 217296.1430 EELEC = -2802449.2228 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 80036.000 TEMP(K) = 349.17 PRESS = 0.0 Etot = -1526741.4017 EKtot = 534132.9157 EPtot = -2060874.3174 BOND = 22208.2636 ANGLE = 58424.0032 DIHED = 77264.4262 1-4 NB = 25634.3484 1-4 EEL = 341015.1457 VDWAALS = 217422.9433 EELEC = -2802843.4478 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 80037.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526735.4598 EKtot = 533191.8898 EPtot = -2059927.3496 BOND = 22202.1889 ANGLE = 59050.2647 DIHED = 77261.9705 1-4 NB = 25574.5789 1-4 EEL = 340828.6688 VDWAALS = 217968.7930 EELEC = -2802813.8144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 80038.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1526737.4294 EKtot = 533244.3172 EPtot = -2059981.7466 BOND = 22148.3383 ANGLE = 58470.6604 DIHED = 77340.5758 1-4 NB = 25619.0621 1-4 EEL = 341017.4598 VDWAALS = 217839.4768 EELEC = -2802417.3197 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 80039.000 TEMP(K) = 348.67 PRESS = 0.0 Etot = -1526743.8073 EKtot = 533371.4580 EPtot = -2060115.2653 BOND = 22094.1853 ANGLE = 58354.1463 DIHED = 77484.1717 1-4 NB = 25537.8404 1-4 EEL = 341046.0506 VDWAALS = 216516.6264 EELEC = -2801148.2861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 80040.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526735.8575 EKtot = 532909.9037 EPtot = -2059645.7612 BOND = 21920.8213 ANGLE = 58707.1000 DIHED = 77400.2769 1-4 NB = 25592.1847 1-4 EEL = 341191.0369 VDWAALS = 217380.9204 EELEC = -2801838.1014 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 80041.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526741.5567 EKtot = 532905.0172 EPtot = -2059646.5739 BOND = 21937.0824 ANGLE = 58319.9464 DIHED = 77205.0624 1-4 NB = 25732.7046 1-4 EEL = 341308.7868 VDWAALS = 217229.4404 EELEC = -2801379.5969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4861E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 80042.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1526738.6035 EKtot = 533222.0735 EPtot = -2059960.6770 BOND = 22224.8236 ANGLE = 58753.2406 DIHED = 77382.5317 1-4 NB = 25630.1251 1-4 EEL = 341000.0855 VDWAALS = 217393.6962 EELEC = -2802345.1798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 80043.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526738.4420 EKtot = 532666.7446 EPtot = -2059405.1867 BOND = 22057.7356 ANGLE = 58826.8291 DIHED = 77232.0151 1-4 NB = 25747.0134 1-4 EEL = 341513.0341 VDWAALS = 217841.1042 EELEC = -2802622.9182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 80044.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1526747.5234 EKtot = 532854.5527 EPtot = -2059602.0761 BOND = 22281.4351 ANGLE = 58705.6349 DIHED = 77383.6044 1-4 NB = 25509.4233 1-4 EEL = 341206.3017 VDWAALS = 216651.7677 EELEC = -2801340.2432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 80045.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1526738.4100 EKtot = 533083.3876 EPtot = -2059821.7976 BOND = 22250.5035 ANGLE = 58913.2545 DIHED = 77508.8042 1-4 NB = 25596.2215 1-4 EEL = 340795.0438 VDWAALS = 216427.3695 EELEC = -2801312.9946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 80046.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526737.8832 EKtot = 533184.7861 EPtot = -2059922.6694 BOND = 22298.6119 ANGLE = 58621.4696 DIHED = 77261.0461 1-4 NB = 25748.7531 1-4 EEL = 341394.7848 VDWAALS = 218161.0939 EELEC = -2803408.4288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 80047.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1526737.1383 EKtot = 533291.2103 EPtot = -2060028.3487 BOND = 22092.6718 ANGLE = 58397.1481 DIHED = 77180.7375 1-4 NB = 25617.5785 1-4 EEL = 341307.2889 VDWAALS = 217123.6509 EELEC = -2801747.4243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 80048.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526737.8857 EKtot = 533152.6980 EPtot = -2059890.5837 BOND = 22109.1594 ANGLE = 58396.7970 DIHED = 77338.9851 1-4 NB = 25747.6640 1-4 EEL = 341433.9516 VDWAALS = 217927.2629 EELEC = -2802844.4037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 80049.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1526732.1211 EKtot = 532295.4532 EPtot = -2059027.5743 BOND = 22229.8246 ANGLE = 58742.7537 DIHED = 77477.5175 1-4 NB = 25596.0447 1-4 EEL = 341101.1307 VDWAALS = 217531.5233 EELEC = -2801706.3688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 80050.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1526736.1349 EKtot = 532481.3038 EPtot = -2059217.4387 BOND = 22278.4032 ANGLE = 58786.9829 DIHED = 77441.7706 1-4 NB = 25670.6929 1-4 EEL = 341451.5478 VDWAALS = 217665.1651 EELEC = -2802512.0012 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5226E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 80051.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526738.2109 EKtot = 532862.6257 EPtot = -2059600.8367 BOND = 22335.1084 ANGLE = 58719.1143 DIHED = 77284.4723 1-4 NB = 25551.9522 1-4 EEL = 341023.2207 VDWAALS = 218056.0460 EELEC = -2802570.7506 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 80052.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526735.4473 EKtot = 532834.5483 EPtot = -2059569.9956 BOND = 22128.0171 ANGLE = 58501.6068 DIHED = 77286.0143 1-4 NB = 25577.7677 1-4 EEL = 341191.1693 VDWAALS = 216991.9993 EELEC = -2801246.5701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5032E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 80053.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526738.9965 EKtot = 532870.6143 EPtot = -2059609.6108 BOND = 21963.1687 ANGLE = 58515.3992 DIHED = 77209.8357 1-4 NB = 25681.1188 1-4 EEL = 341124.0884 VDWAALS = 217424.9112 EELEC = -2801528.1327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5129E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 80054.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1526737.4930 EKtot = 532586.6549 EPtot = -2059324.1479 BOND = 22238.4987 ANGLE = 58519.0621 DIHED = 77241.7629 1-4 NB = 25675.2009 1-4 EEL = 340980.9830 VDWAALS = 217360.7697 EELEC = -2801340.4252 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4956E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 80055.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1526731.8223 EKtot = 533001.9610 EPtot = -2059733.7833 BOND = 22104.3037 ANGLE = 58514.5405 DIHED = 77273.2092 1-4 NB = 25620.1757 1-4 EEL = 340906.3534 VDWAALS = 216868.2658 EELEC = -2801020.6317 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 80056.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1526731.7785 EKtot = 533126.2628 EPtot = -2059858.0413 BOND = 21944.8661 ANGLE = 58758.1300 DIHED = 77310.2576 1-4 NB = 25481.1061 1-4 EEL = 340972.5062 VDWAALS = 216947.9840 EELEC = -2801272.8914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 80057.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526732.5265 EKtot = 532870.5553 EPtot = -2059603.0817 BOND = 22001.7729 ANGLE = 58658.4195 DIHED = 77326.9054 1-4 NB = 25589.6126 1-4 EEL = 341102.9162 VDWAALS = 216377.2861 EELEC = -2800659.9943 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 80058.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526734.4677 EKtot = 533161.7491 EPtot = -2059896.2168 BOND = 22108.6028 ANGLE = 58539.2149 DIHED = 77292.1910 1-4 NB = 25656.3154 1-4 EEL = 341093.0145 VDWAALS = 217301.8023 EELEC = -2801887.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 80059.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1526740.1489 EKtot = 533474.4094 EPtot = -2060214.5583 BOND = 21868.1151 ANGLE = 58367.5341 DIHED = 77238.5987 1-4 NB = 25681.4188 1-4 EEL = 341282.6582 VDWAALS = 217559.3164 EELEC = -2802212.1995 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 80060.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1526737.7728 EKtot = 532641.8883 EPtot = -2059379.6611 BOND = 21998.5161 ANGLE = 58291.8984 DIHED = 77424.2347 1-4 NB = 25701.2869 1-4 EEL = 341181.4403 VDWAALS = 217844.5793 EELEC = -2801821.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 80061.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1526731.0986 EKtot = 532213.8023 EPtot = -2058944.9009 BOND = 22124.1837 ANGLE = 58468.3225 DIHED = 77353.5945 1-4 NB = 25662.1011 1-4 EEL = 341368.4154 VDWAALS = 216351.3779 EELEC = -2800272.8960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 80062.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1526741.4407 EKtot = 532802.5688 EPtot = -2059544.0095 BOND = 21948.6440 ANGLE = 58385.6106 DIHED = 77402.0974 1-4 NB = 25608.4155 1-4 EEL = 341228.7462 VDWAALS = 216112.2092 EELEC = -2800229.7323 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 80063.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1526734.4363 EKtot = 533103.4664 EPtot = -2059837.9028 BOND = 22094.1411 ANGLE = 58537.5368 DIHED = 77131.2980 1-4 NB = 25725.7337 1-4 EEL = 341359.0979 VDWAALS = 216967.9106 EELEC = -2801653.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 80064.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526732.1286 EKtot = 532909.1211 EPtot = -2059641.2498 BOND = 21976.3179 ANGLE = 58499.7666 DIHED = 77288.4920 1-4 NB = 25634.6424 1-4 EEL = 341247.4132 VDWAALS = 216827.3667 EELEC = -2801115.2485 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5186E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 80065.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526732.6504 EKtot = 533013.6550 EPtot = -2059746.3055 BOND = 21690.9844 ANGLE = 58370.1546 DIHED = 77349.8675 1-4 NB = 25675.7029 1-4 EEL = 341351.8137 VDWAALS = 217117.8726 EELEC = -2801302.7013 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 80066.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526738.1495 EKtot = 532680.7295 EPtot = -2059418.8790 BOND = 21852.6423 ANGLE = 58638.8795 DIHED = 77385.7498 1-4 NB = 25659.4945 1-4 EEL = 341288.8948 VDWAALS = 217285.0752 EELEC = -2801529.6150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 80067.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1526735.6337 EKtot = 531947.0683 EPtot = -2058682.7020 BOND = 21957.1930 ANGLE = 58515.5666 DIHED = 77367.2766 1-4 NB = 25731.8225 1-4 EEL = 341305.3427 VDWAALS = 216948.8023 EELEC = -2800508.7058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 80068.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1526739.7785 EKtot = 532508.1792 EPtot = -2059247.9577 BOND = 22244.7578 ANGLE = 58384.1867 DIHED = 77349.7851 1-4 NB = 25683.2309 1-4 EEL = 341182.1208 VDWAALS = 218455.4524 EELEC = -2802547.4914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 80069.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1526735.4269 EKtot = 532722.3616 EPtot = -2059457.7885 BOND = 21909.2760 ANGLE = 58438.3621 DIHED = 77253.1269 1-4 NB = 25675.5709 1-4 EEL = 341169.5220 VDWAALS = 216345.0741 EELEC = -2800248.7206 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 80070.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1526736.2582 EKtot = 533019.6908 EPtot = -2059755.9491 BOND = 22055.7709 ANGLE = 58163.0756 DIHED = 77467.0489 1-4 NB = 25714.4808 1-4 EEL = 341366.2230 VDWAALS = 217299.9084 EELEC = -2801822.4568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 80071.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1526732.3896 EKtot = 533152.6227 EPtot = -2059885.0123 BOND = 21970.9569 ANGLE = 58538.5013 DIHED = 77321.2458 1-4 NB = 25598.1660 1-4 EEL = 340936.1470 VDWAALS = 216351.5631 EELEC = -2800601.5925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 80072.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1526731.9272 EKtot = 532933.1510 EPtot = -2059665.0782 BOND = 21993.2971 ANGLE = 58681.8100 DIHED = 77209.8641 1-4 NB = 25685.7042 1-4 EEL = 341316.2337 VDWAALS = 217397.4259 EELEC = -2801949.4131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 80073.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1526728.7977 EKtot = 532155.7277 EPtot = -2058884.5254 BOND = 22085.9674 ANGLE = 58582.7495 DIHED = 77300.2737 1-4 NB = 25661.6055 1-4 EEL = 341051.2435 VDWAALS = 216715.2294 EELEC = -2800281.5945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 80074.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1526727.7280 EKtot = 532285.6701 EPtot = -2059013.3981 BOND = 22091.8258 ANGLE = 58406.2380 DIHED = 77332.1760 1-4 NB = 25745.9325 1-4 EEL = 341389.4102 VDWAALS = 218067.6501 EELEC = -2802046.6308 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 80075.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1526739.3455 EKtot = 532603.9451 EPtot = -2059343.2906 BOND = 22013.8849 ANGLE = 58553.9852 DIHED = 77534.2250 1-4 NB = 25727.5176 1-4 EEL = 340945.6080 VDWAALS = 216047.0641 EELEC = -2800165.5753 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 80076.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526738.3938 EKtot = 533033.1139 EPtot = -2059771.5077 BOND = 22054.2575 ANGLE = 58457.6413 DIHED = 77325.8349 1-4 NB = 25625.5423 1-4 EEL = 341143.9703 VDWAALS = 215905.5168 EELEC = -2800284.2706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 80077.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1526736.0242 EKtot = 533276.6773 EPtot = -2060012.7016 BOND = 22039.7453 ANGLE = 58377.1052 DIHED = 77423.1823 1-4 NB = 25645.9218 1-4 EEL = 341062.4654 VDWAALS = 218940.5193 EELEC = -2803501.6409 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 80078.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526741.0465 EKtot = 533590.8607 EPtot = -2060331.9072 BOND = 22218.3048 ANGLE = 58277.2551 DIHED = 77256.1025 1-4 NB = 25639.0496 1-4 EEL = 341044.5269 VDWAALS = 217798.5727 EELEC = -2802565.7188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 80079.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1526734.4688 EKtot = 533630.7673 EPtot = -2060365.2361 BOND = 22097.3393 ANGLE = 58560.6795 DIHED = 77372.3182 1-4 NB = 25638.8877 1-4 EEL = 341055.8629 VDWAALS = 217282.2557 EELEC = -2802372.5794 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 80080.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1526738.4783 EKtot = 532685.6656 EPtot = -2059424.1439 BOND = 21956.0478 ANGLE = 58273.6704 DIHED = 77384.1817 1-4 NB = 25752.2722 1-4 EEL = 341417.6703 VDWAALS = 216765.2061 EELEC = -2800973.1924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 80081.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1526747.1754 EKtot = 533519.4924 EPtot = -2060266.6678 BOND = 21953.9533 ANGLE = 57916.5255 DIHED = 77262.0280 1-4 NB = 25715.8054 1-4 EEL = 341138.8970 VDWAALS = 217308.2658 EELEC = -2801562.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5121E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 80082.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1526739.8140 EKtot = 532866.5520 EPtot = -2059606.3660 BOND = 22076.2402 ANGLE = 58438.5499 DIHED = 77369.5978 1-4 NB = 25640.7030 1-4 EEL = 341054.0319 VDWAALS = 216594.3474 EELEC = -2800779.8361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 80083.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1526737.9917 EKtot = 532506.1406 EPtot = -2059244.1323 BOND = 22132.8785 ANGLE = 58409.3297 DIHED = 77534.3442 1-4 NB = 25729.6011 1-4 EEL = 341100.1523 VDWAALS = 216429.3967 EELEC = -2800579.8349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 80084.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1526731.7080 EKtot = 532983.9668 EPtot = -2059715.6748 BOND = 22136.0135 ANGLE = 58587.9652 DIHED = 77352.3059 1-4 NB = 25686.3703 1-4 EEL = 341603.0326 VDWAALS = 217107.8330 EELEC = -2802189.1954 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4979E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 80085.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1526732.7815 EKtot = 533584.9774 EPtot = -2060317.7589 BOND = 22022.1785 ANGLE = 58507.8588 DIHED = 77407.1236 1-4 NB = 25623.2227 1-4 EEL = 341141.1788 VDWAALS = 216945.1003 EELEC = -2801964.4217 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 80086.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1526735.9661 EKtot = 534058.2727 EPtot = -2060794.2388 BOND = 22072.4958 ANGLE = 58595.4337 DIHED = 77306.9471 1-4 NB = 25514.1597 1-4 EEL = 341123.3756 VDWAALS = 217406.9024 EELEC = -2802813.5531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 80087.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1526731.9910 EKtot = 533356.0979 EPtot = -2060088.0889 BOND = 21878.5294 ANGLE = 58877.1802 DIHED = 77298.5297 1-4 NB = 25563.5898 1-4 EEL = 341146.5575 VDWAALS = 217005.2858 EELEC = -2801857.7613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 80088.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526739.2291 EKtot = 533261.9968 EPtot = -2060001.2259 BOND = 21916.6390 ANGLE = 58405.8526 DIHED = 77244.8238 1-4 NB = 25580.0079 1-4 EEL = 341074.8364 VDWAALS = 216794.9959 EELEC = -2801018.3814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 80089.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1526734.8184 EKtot = 532827.8263 EPtot = -2059562.6447 BOND = 22067.5463 ANGLE = 58463.4148 DIHED = 77362.8737 1-4 NB = 25531.4268 1-4 EEL = 341052.2024 VDWAALS = 216336.5827 EELEC = -2800376.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4366E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 80090.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1526733.4845 EKtot = 533044.2947 EPtot = -2059777.7792 BOND = 21898.8974 ANGLE = 58386.0433 DIHED = 77389.6554 1-4 NB = 25729.0638 1-4 EEL = 341168.8368 VDWAALS = 216940.2665 EELEC = -2801290.5424 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5134E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 80091.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1526734.2677 EKtot = 533573.9109 EPtot = -2060308.1786 BOND = 22077.4016 ANGLE = 58626.5206 DIHED = 77271.1443 1-4 NB = 25513.2202 1-4 EEL = 340955.1149 VDWAALS = 216497.7821 EELEC = -2801249.3621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4526E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 80092.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1526737.0912 EKtot = 532793.7778 EPtot = -2059530.8690 BOND = 21839.0376 ANGLE = 58401.6146 DIHED = 77152.9255 1-4 NB = 25715.3554 1-4 EEL = 341238.2062 VDWAALS = 218746.3566 EELEC = -2802624.3649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 80093.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1526737.0521 EKtot = 533262.2432 EPtot = -2059999.2952 BOND = 21857.4965 ANGLE = 58583.5850 DIHED = 77465.8374 1-4 NB = 25697.8420 1-4 EEL = 340941.8366 VDWAALS = 217137.7179 EELEC = -2801683.6107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5190E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 80094.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1526735.3679 EKtot = 533687.8179 EPtot = -2060423.1859 BOND = 21908.3757 ANGLE = 58583.3233 DIHED = 77375.2231 1-4 NB = 25660.7326 1-4 EEL = 341106.6810 VDWAALS = 217816.2488 EELEC = -2802873.7704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 80095.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1526733.6901 EKtot = 533230.1268 EPtot = -2059963.8170 BOND = 21985.9270 ANGLE = 58487.4530 DIHED = 77398.5175 1-4 NB = 25724.1796 1-4 EEL = 341007.0574 VDWAALS = 218055.8725 EELEC = -2802622.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 80096.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1526738.8449 EKtot = 532906.4377 EPtot = -2059645.2826 BOND = 22135.2593 ANGLE = 58099.4153 DIHED = 77107.8215 1-4 NB = 25632.3560 1-4 EEL = 341194.7939 VDWAALS = 218413.2210 EELEC = -2802228.1495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 80097.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1526736.1308 EKtot = 532217.3338 EPtot = -2058953.4646 BOND = 22180.0958 ANGLE = 58194.5287 DIHED = 77191.8551 1-4 NB = 25667.9114 1-4 EEL = 341145.2067 VDWAALS = 217923.7787 EELEC = -2801256.8411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 80098.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1526741.4516 EKtot = 532667.4951 EPtot = -2059408.9467 BOND = 21942.6368 ANGLE = 58575.3097 DIHED = 77392.0866 1-4 NB = 25648.6213 1-4 EEL = 341056.8154 VDWAALS = 217507.9996 EELEC = -2801532.4161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4570E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 80099.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1526736.7325 EKtot = 533493.7155 EPtot = -2060230.4480 BOND = 22007.9661 ANGLE = 58420.8388 DIHED = 77261.8300 1-4 NB = 25689.6433 1-4 EEL = 341371.4809 VDWAALS = 216274.3327 EELEC = -2801256.5398 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 80100.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1526735.5242 EKtot = 533182.2746 EPtot = -2059917.7988 BOND = 22048.6580 ANGLE = 58318.8309 DIHED = 77343.5530 1-4 NB = 25643.3939 1-4 EEL = 341173.8903 VDWAALS = 218535.1777 EELEC = -2802981.3025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 80100.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1526742.9688 EKtot = 533028.7801 EPtot = -2059771.7488 BOND = 22078.7479 ANGLE = 58619.6969 DIHED = 77376.8336 1-4 NB = 25658.0570 1-4 EEL = 341138.6173 VDWAALS = 217210.4581 EELEC = -2801854.1598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 80100.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 6.2063 EKtot = 467.1260 EPtot = 468.5367 BOND = 128.9750 ANGLE = 203.8341 DIHED = 100.3352 1-4 NB = 78.4294 1-4 EEL = 178.6163 VDWAALS = 778.6057 EELEC = 995.9326 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 7.2220 Ewald error estimate: 0.1986E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11845.73 25.74 | Nonbond 32077.62 69.71 | Bond 11.73 0.03 | Angle 95.51 0.21 | Dihedral 386.09 0.84 | Shake 810.31 1.76 | RunMD 786.74 1.71 | Other 0.59 0.00 | ------------------------------ | Total 46014.32 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4370.71 9.50 | Build List 1482.83 3.22 | --------------------------------- | Total 5853.54 12.72 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16451.25 35.75 | Exclude Masked 446.94 0.97 | Other 1482.89 3.22 | --------------------------------- | Total 18381.08 39.95 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 517.65 1.12 | Grid Charges 542.49 1.18 | Scalar Sum 1976.85 4.30 | Gradient Sum 827.62 1.80 | FFT 3743.39 8.14 | --------------------------------- | Total 7608.00 16.53 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 218.87 0.48 | Image Reassign 14.96 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.61 0.51 | Master Setup CPU time: 5.90 seconds | Master NonSetup CPU time: 47925.21 seconds | Master Total CPU time: 47931.12 seconds 13.31 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 48072 seconds | Master Total wall time: 48078 seconds 13.36 hours