------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 03/27/2009 at 12:24:45 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp350_prod28.out | INPCRD: 116_1XCK_apo_temp350_prod27.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp350_prod28.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp350_prod28.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 = 65400.000 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) = 65401.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527100.9400 EKtot = 532448.4406 EPtot = -2059549.3806 BOND = 21953.9797 ANGLE = 58406.7593 DIHED = 77306.8209 1-4 NB = 25730.4204 1-4 EEL = 341200.6730 VDWAALS = 215880.8534 EELEC = -2800028.8872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 65402.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1527098.1998 EKtot = 533641.6253 EPtot = -2060739.8251 BOND = 21952.9651 ANGLE = 58485.5043 DIHED = 77398.7276 1-4 NB = 25630.6340 1-4 EEL = 341328.4861 VDWAALS = 217237.0264 EELEC = -2802773.1685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 65403.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527094.0533 EKtot = 532842.8991 EPtot = -2059936.9524 BOND = 21987.0833 ANGLE = 58656.4834 DIHED = 77383.5875 1-4 NB = 25534.5302 1-4 EEL = 341088.4942 VDWAALS = 217662.2660 EELEC = -2802249.3970 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 65404.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527095.1007 EKtot = 532373.0008 EPtot = -2059468.1016 BOND = 21891.0216 ANGLE = 58623.7184 DIHED = 77363.5867 1-4 NB = 25775.8963 1-4 EEL = 341132.8854 VDWAALS = 217348.1417 EELEC = -2801603.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 65405.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527099.6029 EKtot = 532084.0499 EPtot = -2059183.6528 BOND = 21984.7064 ANGLE = 58584.6753 DIHED = 77438.5018 1-4 NB = 25635.0122 1-4 EEL = 341070.1521 VDWAALS = 217513.5225 EELEC = -2801410.2231 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 65406.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527100.3404 EKtot = 532773.3344 EPtot = -2059873.6748 BOND = 21934.1927 ANGLE = 58540.7440 DIHED = 77471.4892 1-4 NB = 25693.2739 1-4 EEL = 341161.8477 VDWAALS = 217416.5104 EELEC = -2802091.7327 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 65407.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527093.2592 EKtot = 532450.6152 EPtot = -2059543.8744 BOND = 22222.5991 ANGLE = 58554.6977 DIHED = 77276.6502 1-4 NB = 25587.8453 1-4 EEL = 341205.7920 VDWAALS = 216756.8800 EELEC = -2801148.3388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 65408.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527098.0735 EKtot = 533013.8883 EPtot = -2060111.9618 BOND = 21980.1157 ANGLE = 58699.7095 DIHED = 77502.9389 1-4 NB = 25636.5923 1-4 EEL = 341047.8808 VDWAALS = 218314.7834 EELEC = -2803293.9824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5015E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 65409.000 TEMP(K) = 347.74 PRESS = 0.0 Etot = -1527094.9928 EKtot = 531951.2007 EPtot = -2059046.1935 BOND = 22071.3881 ANGLE = 58710.0645 DIHED = 77380.4658 1-4 NB = 25641.7025 1-4 EEL = 341140.0905 VDWAALS = 216938.7417 EELEC = -2800928.6465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 65410.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527098.5172 EKtot = 532952.5832 EPtot = -2060051.1004 BOND = 22097.2090 ANGLE = 58577.3485 DIHED = 77345.9979 1-4 NB = 25665.6476 1-4 EEL = 341252.0193 VDWAALS = 216695.6883 EELEC = -2801685.0109 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4946E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 65411.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527100.7016 EKtot = 532596.2941 EPtot = -2059696.9957 BOND = 22129.9216 ANGLE = 58266.9705 DIHED = 77609.3290 1-4 NB = 25600.9818 1-4 EEL = 341023.9389 VDWAALS = 219161.5875 EELEC = -2803489.7250 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 65412.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527100.3100 EKtot = 532861.2585 EPtot = -2059961.5685 BOND = 22140.9092 ANGLE = 58232.7349 DIHED = 77385.3862 1-4 NB = 25583.4270 1-4 EEL = 341053.5742 VDWAALS = 217315.7152 EELEC = -2801673.3152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5050E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 65413.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527094.5955 EKtot = 533177.0757 EPtot = -2060271.6712 BOND = 21961.9024 ANGLE = 58811.5102 DIHED = 77423.4927 1-4 NB = 25531.8016 1-4 EEL = 341255.3923 VDWAALS = 216148.1291 EELEC = -2801403.8993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 65414.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527098.8679 EKtot = 532865.2222 EPtot = -2059964.0902 BOND = 21827.2680 ANGLE = 58593.5156 DIHED = 77294.1738 1-4 NB = 25673.1558 1-4 EEL = 341372.7344 VDWAALS = 216334.8926 EELEC = -2801059.8303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4470E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 65415.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527102.9422 EKtot = 532858.1338 EPtot = -2059961.0760 BOND = 21998.8035 ANGLE = 58164.8407 DIHED = 77598.3091 1-4 NB = 25681.2678 1-4 EEL = 341250.7624 VDWAALS = 215616.9788 EELEC = -2800272.0383 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 65416.000 TEMP(K) = 347.48 PRESS = 0.0 Etot = -1527094.8820 EKtot = 531543.5639 EPtot = -2058638.4459 BOND = 22040.2580 ANGLE = 58616.0323 DIHED = 77534.8586 1-4 NB = 25767.7267 1-4 EEL = 341016.2725 VDWAALS = 218113.7985 EELEC = -2801727.3925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4757E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 65417.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527096.9297 EKtot = 532685.4062 EPtot = -2059782.3360 BOND = 22035.3155 ANGLE = 58739.1438 DIHED = 77665.9257 1-4 NB = 25649.9119 1-4 EEL = 340863.6005 VDWAALS = 216915.8775 EELEC = -2801652.1107 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 65418.000 TEMP(K) = 347.36 PRESS = 0.0 Etot = -1527095.1898 EKtot = 531371.2999 EPtot = -2058466.4898 BOND = 22263.9532 ANGLE = 58823.6417 DIHED = 77422.1409 1-4 NB = 25632.5119 1-4 EEL = 340975.8684 VDWAALS = 216722.3574 EELEC = -2800306.9633 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4656E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 65419.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527101.3213 EKtot = 533339.6128 EPtot = -2060440.9340 BOND = 21975.1447 ANGLE = 58746.3798 DIHED = 77363.2008 1-4 NB = 25661.1267 1-4 EEL = 341262.2494 VDWAALS = 218087.2219 EELEC = -2803536.2573 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 65420.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527089.7712 EKtot = 532842.2620 EPtot = -2059932.0332 BOND = 22097.3485 ANGLE = 58789.8227 DIHED = 77681.7577 1-4 NB = 25600.2479 1-4 EEL = 341034.7397 VDWAALS = 217791.4905 EELEC = -2802927.4401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 65421.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527094.6510 EKtot = 533561.0598 EPtot = -2060655.7108 BOND = 22042.4374 ANGLE = 58705.2584 DIHED = 77394.8724 1-4 NB = 25633.5651 1-4 EEL = 340825.1343 VDWAALS = 216683.3983 EELEC = -2801940.3767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 65422.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527107.3661 EKtot = 533110.4176 EPtot = -2060217.7837 BOND = 21882.3980 ANGLE = 58154.6675 DIHED = 77307.2740 1-4 NB = 25689.9270 1-4 EEL = 341037.6530 VDWAALS = 217698.2360 EELEC = -2801987.9393 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 65423.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527106.8676 EKtot = 533305.7872 EPtot = -2060412.6548 BOND = 22034.4294 ANGLE = 58390.2971 DIHED = 77604.6696 1-4 NB = 25606.0592 1-4 EEL = 340917.1825 VDWAALS = 217949.2712 EELEC = -2802914.5639 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 65424.000 TEMP(K) = 348.72 PRESS = 0.0 Etot = -1527100.1149 EKtot = 533443.1404 EPtot = -2060543.2553 BOND = 22248.5548 ANGLE = 58615.2177 DIHED = 77417.0584 1-4 NB = 25587.5896 1-4 EEL = 341208.3621 VDWAALS = 217538.7452 EELEC = -2803158.7832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 65425.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1527097.5106 EKtot = 531928.8452 EPtot = -2059026.3557 BOND = 22159.8996 ANGLE = 58833.6410 DIHED = 77577.6203 1-4 NB = 25673.6709 1-4 EEL = 340660.2055 VDWAALS = 216186.5163 EELEC = -2800117.9093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5001E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 65426.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527101.4865 EKtot = 532536.3893 EPtot = -2059637.8758 BOND = 22137.4813 ANGLE = 58711.6608 DIHED = 77633.0873 1-4 NB = 25706.3923 1-4 EEL = 341049.7434 VDWAALS = 217526.3509 EELEC = -2802402.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 65427.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527101.4488 EKtot = 532723.8083 EPtot = -2059825.2571 BOND = 22015.1928 ANGLE = 58625.3906 DIHED = 77266.9024 1-4 NB = 25801.9302 1-4 EEL = 341243.9847 VDWAALS = 216776.2595 EELEC = -2801554.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 65428.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527103.2703 EKtot = 533023.0114 EPtot = -2060126.2818 BOND = 21871.2182 ANGLE = 58358.4200 DIHED = 77322.4424 1-4 NB = 25657.4370 1-4 EEL = 341201.7423 VDWAALS = 216038.3735 EELEC = -2800575.9153 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 65429.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527098.7462 EKtot = 532696.5275 EPtot = -2059795.2737 BOND = 22212.3392 ANGLE = 58398.2751 DIHED = 77348.3134 1-4 NB = 25629.0280 1-4 EEL = 340949.1107 VDWAALS = 217403.7894 EELEC = -2801736.1296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 65430.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527097.3196 EKtot = 533008.2208 EPtot = -2060105.5405 BOND = 22001.2706 ANGLE = 58492.7465 DIHED = 77421.8692 1-4 NB = 25623.0052 1-4 EEL = 341300.8093 VDWAALS = 216252.6647 EELEC = -2801197.9058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 65431.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527098.9476 EKtot = 532696.4384 EPtot = -2059795.3861 BOND = 22183.3748 ANGLE = 58549.3591 DIHED = 77455.3602 1-4 NB = 25667.6565 1-4 EEL = 340967.3147 VDWAALS = 218031.9402 EELEC = -2802650.3917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 65432.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527097.3238 EKtot = 532331.4582 EPtot = -2059428.7820 BOND = 21633.5336 ANGLE = 59082.1813 DIHED = 77574.4884 1-4 NB = 25545.4793 1-4 EEL = 340808.1461 VDWAALS = 218307.6421 EELEC = -2802380.2527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 65433.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527101.5646 EKtot = 532197.8943 EPtot = -2059299.4588 BOND = 21991.2776 ANGLE = 58720.3577 DIHED = 77529.6336 1-4 NB = 25744.8473 1-4 EEL = 341119.2203 VDWAALS = 216969.6192 EELEC = -2801374.4146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 65434.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527098.7591 EKtot = 532986.0895 EPtot = -2060084.8485 BOND = 22192.2664 ANGLE = 58598.8687 DIHED = 77340.8604 1-4 NB = 25673.9966 1-4 EEL = 340741.4462 VDWAALS = 218390.8038 EELEC = -2803023.0906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 65435.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527096.8808 EKtot = 532306.1287 EPtot = -2059403.0095 BOND = 22121.7250 ANGLE = 58429.2638 DIHED = 77581.7572 1-4 NB = 25612.6047 1-4 EEL = 340926.6396 VDWAALS = 216604.4841 EELEC = -2800679.4838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 65436.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527104.6971 EKtot = 533323.7463 EPtot = -2060428.4434 BOND = 21943.1056 ANGLE = 58620.5365 DIHED = 77419.0700 1-4 NB = 25705.0694 1-4 EEL = 341146.7599 VDWAALS = 217637.7707 EELEC = -2802900.7554 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5168E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 65437.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527103.9643 EKtot = 532853.4515 EPtot = -2059957.4158 BOND = 22023.2208 ANGLE = 58448.7147 DIHED = 77418.4822 1-4 NB = 25640.9191 1-4 EEL = 341262.8318 VDWAALS = 217259.2711 EELEC = -2802010.8556 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 65438.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527106.8878 EKtot = 532726.3785 EPtot = -2059833.2663 BOND = 22055.9681 ANGLE = 58232.2969 DIHED = 77311.0864 1-4 NB = 25698.4988 1-4 EEL = 341072.9047 VDWAALS = 217667.7742 EELEC = -2801871.7955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 65439.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527101.2892 EKtot = 533178.3550 EPtot = -2060279.6442 BOND = 22354.0377 ANGLE = 58181.7613 DIHED = 77574.7294 1-4 NB = 25597.2245 1-4 EEL = 340984.4262 VDWAALS = 216035.9637 EELEC = -2801007.7871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 65440.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527093.5219 EKtot = 533259.4876 EPtot = -2060353.0095 BOND = 22218.3950 ANGLE = 58752.6463 DIHED = 77491.0831 1-4 NB = 25695.6583 1-4 EEL = 340795.2733 VDWAALS = 215765.4274 EELEC = -2801071.4929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 65441.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527100.3131 EKtot = 533094.4182 EPtot = -2060194.7312 BOND = 22077.8126 ANGLE = 58424.3542 DIHED = 77591.3849 1-4 NB = 25655.4535 1-4 EEL = 341025.3047 VDWAALS = 216096.2309 EELEC = -2801065.2720 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 65442.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527095.2655 EKtot = 532381.3440 EPtot = -2059476.6095 BOND = 22190.3695 ANGLE = 58466.0313 DIHED = 77488.9847 1-4 NB = 25629.3577 1-4 EEL = 341030.9846 VDWAALS = 217129.8497 EELEC = -2801412.1870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 65443.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527096.6301 EKtot = 532713.3684 EPtot = -2059809.9985 BOND = 22207.3112 ANGLE = 58449.1172 DIHED = 77635.9090 1-4 NB = 25672.8643 1-4 EEL = 341004.2873 VDWAALS = 217478.0983 EELEC = -2802257.5858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 65444.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527093.5237 EKtot = 532757.6140 EPtot = -2059851.1377 BOND = 22373.8691 ANGLE = 58205.4696 DIHED = 77611.2237 1-4 NB = 25638.6172 1-4 EEL = 340833.9941 VDWAALS = 215646.1825 EELEC = -2800160.4940 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4938E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 65445.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527099.4398 EKtot = 533710.1057 EPtot = -2060809.5455 BOND = 21817.5835 ANGLE = 58561.8130 DIHED = 77543.9791 1-4 NB = 25737.8534 1-4 EEL = 341383.8030 VDWAALS = 216976.0611 EELEC = -2802830.6386 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4871E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 65446.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527102.9504 EKtot = 532885.9703 EPtot = -2059988.9207 BOND = 21849.0737 ANGLE = 58343.5333 DIHED = 77486.0568 1-4 NB = 25609.1600 1-4 EEL = 341207.9279 VDWAALS = 217701.2755 EELEC = -2802185.9480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 65447.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527095.6029 EKtot = 532981.7462 EPtot = -2060077.3491 BOND = 22036.6822 ANGLE = 58709.4690 DIHED = 77379.9913 1-4 NB = 25706.9745 1-4 EEL = 341131.0878 VDWAALS = 217731.4750 EELEC = -2802773.0289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 65448.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527097.5109 EKtot = 533149.9535 EPtot = -2060247.4644 BOND = 22060.7940 ANGLE = 58632.4824 DIHED = 77453.5385 1-4 NB = 25762.8035 1-4 EEL = 341284.0092 VDWAALS = 216490.1232 EELEC = -2801931.2152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 65449.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527094.8586 EKtot = 532884.3806 EPtot = -2059979.2392 BOND = 22179.9150 ANGLE = 58762.7700 DIHED = 77318.8920 1-4 NB = 25747.8666 1-4 EEL = 341171.4686 VDWAALS = 217567.0947 EELEC = -2802727.2460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 65450.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527093.1620 EKtot = 532923.1707 EPtot = -2060016.3328 BOND = 22047.3764 ANGLE = 58640.1446 DIHED = 77437.2694 1-4 NB = 25738.4626 1-4 EEL = 341258.4075 VDWAALS = 217443.6449 EELEC = -2802581.6381 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4899E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 65451.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527090.5571 EKtot = 533004.3868 EPtot = -2060094.9439 BOND = 22056.5798 ANGLE = 58759.6293 DIHED = 77321.5909 1-4 NB = 25692.3183 1-4 EEL = 341247.6444 VDWAALS = 217621.2048 EELEC = -2802793.9113 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5106E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 65452.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527092.3375 EKtot = 533213.2906 EPtot = -2060305.6281 BOND = 21987.6773 ANGLE = 58634.0115 DIHED = 77481.6535 1-4 NB = 25623.1917 1-4 EEL = 341215.3632 VDWAALS = 217306.6716 EELEC = -2802554.1968 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 65453.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527088.2888 EKtot = 532586.1115 EPtot = -2059674.4003 BOND = 22097.0790 ANGLE = 58437.1204 DIHED = 77500.3408 1-4 NB = 25849.1417 1-4 EEL = 341210.0162 VDWAALS = 216404.9330 EELEC = -2801173.0314 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4482E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 65454.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527100.9368 EKtot = 533085.7978 EPtot = -2060186.7347 BOND = 22150.8317 ANGLE = 58258.9583 DIHED = 77645.6132 1-4 NB = 25614.1541 1-4 EEL = 341106.7760 VDWAALS = 217814.9192 EELEC = -2802777.9873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4560E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 65455.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527096.1915 EKtot = 532908.2895 EPtot = -2060004.4810 BOND = 21854.0051 ANGLE = 58188.2054 DIHED = 77608.3842 1-4 NB = 25712.8261 1-4 EEL = 340855.4122 VDWAALS = 217447.0469 EELEC = -2801670.3610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 65456.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527093.9844 EKtot = 532705.6290 EPtot = -2059799.6135 BOND = 21998.8919 ANGLE = 58449.4525 DIHED = 77547.3925 1-4 NB = 25608.9653 1-4 EEL = 341135.8235 VDWAALS = 217191.2842 EELEC = -2801731.4235 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 65457.000 TEMP(K) = 348.97 PRESS = 0.0 Etot = -1527102.0988 EKtot = 533825.4913 EPtot = -2060927.5901 BOND = 21860.4665 ANGLE = 58577.7529 DIHED = 77434.2058 1-4 NB = 25646.9003 1-4 EEL = 341268.4680 VDWAALS = 218438.5502 EELEC = -2804153.9338 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4915E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 65458.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527103.3641 EKtot = 533135.4719 EPtot = -2060238.8360 BOND = 21855.3056 ANGLE = 58340.1733 DIHED = 77558.9629 1-4 NB = 25833.2790 1-4 EEL = 341179.5666 VDWAALS = 217767.6921 EELEC = -2802773.8155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4788E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 65459.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527098.7138 EKtot = 533482.5291 EPtot = -2060581.2428 BOND = 21971.7552 ANGLE = 58416.8834 DIHED = 77493.4704 1-4 NB = 25648.2571 1-4 EEL = 341395.7880 VDWAALS = 217873.5337 EELEC = -2803380.9306 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 65460.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527094.4353 EKtot = 532375.3023 EPtot = -2059469.7375 BOND = 21936.7056 ANGLE = 58745.1240 DIHED = 77502.3765 1-4 NB = 25613.9764 1-4 EEL = 341195.6857 VDWAALS = 217244.9743 EELEC = -2801708.5801 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 65461.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1527093.0243 EKtot = 533766.3311 EPtot = -2060859.3554 BOND = 22139.1770 ANGLE = 58668.9683 DIHED = 77489.3060 1-4 NB = 25690.3833 1-4 EEL = 341451.1451 VDWAALS = 216632.2972 EELEC = -2802930.6324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 65462.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527093.0946 EKtot = 532515.7546 EPtot = -2059608.8492 BOND = 22020.1329 ANGLE = 58717.1921 DIHED = 77392.2652 1-4 NB = 25552.5459 1-4 EEL = 341312.2138 VDWAALS = 216907.8329 EELEC = -2801511.0320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4965E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 65463.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527101.6253 EKtot = 532852.5678 EPtot = -2059954.1931 BOND = 22071.3453 ANGLE = 58541.8162 DIHED = 77598.8400 1-4 NB = 25585.4000 1-4 EEL = 341121.7662 VDWAALS = 218432.3325 EELEC = -2803305.6932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 65464.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527095.8472 EKtot = 533281.3617 EPtot = -2060377.2089 BOND = 22066.1697 ANGLE = 58404.8002 DIHED = 77244.4516 1-4 NB = 25663.6151 1-4 EEL = 341307.6369 VDWAALS = 216917.8380 EELEC = -2801981.7205 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 65465.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527101.0946 EKtot = 533066.3544 EPtot = -2060167.4490 BOND = 22080.0679 ANGLE = 58394.6057 DIHED = 77511.2679 1-4 NB = 25737.0346 1-4 EEL = 341505.8413 VDWAALS = 217022.4472 EELEC = -2802418.7135 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 65466.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527099.2906 EKtot = 532440.1822 EPtot = -2059539.4728 BOND = 22324.7574 ANGLE = 58434.2114 DIHED = 77343.3970 1-4 NB = 25624.5282 1-4 EEL = 341310.6997 VDWAALS = 217260.3896 EELEC = -2801837.4561 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 65467.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527102.0596 EKtot = 532992.8647 EPtot = -2060094.9244 BOND = 21683.8750 ANGLE = 58765.7118 DIHED = 77479.7344 1-4 NB = 25733.1411 1-4 EEL = 341268.9674 VDWAALS = 216669.2060 EELEC = -2801695.5601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 65468.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527096.0041 EKtot = 532701.0732 EPtot = -2059797.0773 BOND = 22018.1858 ANGLE = 58720.6235 DIHED = 77412.2230 1-4 NB = 25668.6135 1-4 EEL = 340961.1044 VDWAALS = 217965.2031 EELEC = -2802543.0307 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4602E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 65469.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527097.8014 EKtot = 532660.1491 EPtot = -2059757.9505 BOND = 22035.1120 ANGLE = 58578.7486 DIHED = 77587.2696 1-4 NB = 25669.8203 1-4 EEL = 341264.8716 VDWAALS = 218003.2827 EELEC = -2802897.0553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 65470.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527097.6762 EKtot = 532481.4318 EPtot = -2059579.1080 BOND = 21913.9891 ANGLE = 59010.1680 DIHED = 77323.0486 1-4 NB = 25632.2258 1-4 EEL = 341349.2363 VDWAALS = 217449.7607 EELEC = -2802257.5365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 65471.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1527098.5203 EKtot = 531969.2059 EPtot = -2059067.7262 BOND = 22322.9368 ANGLE = 58618.3400 DIHED = 77472.9727 1-4 NB = 25650.1563 1-4 EEL = 341081.5317 VDWAALS = 217012.6252 EELEC = -2801226.2888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 65472.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527099.9946 EKtot = 532648.6540 EPtot = -2059748.6486 BOND = 21952.6517 ANGLE = 58653.8039 DIHED = 77413.5219 1-4 NB = 25823.3047 1-4 EEL = 341099.7497 VDWAALS = 216345.4393 EELEC = -2801037.1198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 65473.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527094.6465 EKtot = 533026.6234 EPtot = -2060121.2699 BOND = 22259.0136 ANGLE = 58650.8181 DIHED = 77397.2725 1-4 NB = 25804.8913 1-4 EEL = 341065.2966 VDWAALS = 218007.6540 EELEC = -2803306.2159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 65474.000 TEMP(K) = 348.73 PRESS = 0.0 Etot = -1527102.2504 EKtot = 533459.9165 EPtot = -2060562.1669 BOND = 21992.3499 ANGLE = 58416.3624 DIHED = 77437.2422 1-4 NB = 25614.4788 1-4 EEL = 340899.4325 VDWAALS = 217069.0679 EELEC = -2801991.1007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4548E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 65475.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527094.3744 EKtot = 532327.6643 EPtot = -2059422.0387 BOND = 22087.0640 ANGLE = 58343.4712 DIHED = 77417.2878 1-4 NB = 25639.5437 1-4 EEL = 340966.7102 VDWAALS = 215493.8879 EELEC = -2799370.0035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 65476.000 TEMP(K) = 347.85 PRESS = 0.0 Etot = -1527102.1506 EKtot = 532115.6340 EPtot = -2059217.7846 BOND = 21862.0676 ANGLE = 58607.7310 DIHED = 77444.7044 1-4 NB = 25783.3197 1-4 EEL = 341313.1537 VDWAALS = 218218.1334 EELEC = -2802446.8944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4659E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 65477.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527101.5546 EKtot = 532894.5313 EPtot = -2059996.0859 BOND = 22082.8198 ANGLE = 58257.4753 DIHED = 77624.3562 1-4 NB = 25867.4267 1-4 EEL = 341353.6995 VDWAALS = 217632.4201 EELEC = -2802814.2834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 65478.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527090.7057 EKtot = 532242.9467 EPtot = -2059333.6524 BOND = 22021.3964 ANGLE = 58809.4481 DIHED = 77338.8328 1-4 NB = 25609.9635 1-4 EEL = 341351.3837 VDWAALS = 217469.8028 EELEC = -2801934.4796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4710E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 65479.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527093.3861 EKtot = 533298.0714 EPtot = -2060391.4575 BOND = 22010.9415 ANGLE = 58711.3975 DIHED = 77385.9641 1-4 NB = 25582.3590 1-4 EEL = 341031.4782 VDWAALS = 218190.8122 EELEC = -2803304.4100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 65480.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527096.5437 EKtot = 532733.2693 EPtot = -2059829.8130 BOND = 22028.9157 ANGLE = 58480.4436 DIHED = 77609.5026 1-4 NB = 25539.0839 1-4 EEL = 341238.4494 VDWAALS = 217388.2664 EELEC = -2802114.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5298E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 65481.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527097.7168 EKtot = 532896.3641 EPtot = -2059994.0809 BOND = 22094.1921 ANGLE = 58789.7637 DIHED = 77393.0802 1-4 NB = 25649.5080 1-4 EEL = 340772.8621 VDWAALS = 215947.8014 EELEC = -2800641.2884 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 65482.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527091.0759 EKtot = 532804.7087 EPtot = -2059895.7845 BOND = 22238.9470 ANGLE = 59035.5859 DIHED = 77430.7858 1-4 NB = 25659.3338 1-4 EEL = 340713.8899 VDWAALS = 217015.8983 EELEC = -2801990.2253 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 65483.000 TEMP(K) = 348.68 PRESS = 0.0 Etot = -1527100.4085 EKtot = 533381.0856 EPtot = -2060481.4941 BOND = 21967.0618 ANGLE = 58276.7934 DIHED = 77335.5236 1-4 NB = 25565.7331 1-4 EEL = 341000.7107 VDWAALS = 217500.8747 EELEC = -2802128.1914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4988E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 65484.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527103.1022 EKtot = 532900.6765 EPtot = -2060003.7788 BOND = 21894.3257 ANGLE = 58625.3585 DIHED = 77335.8013 1-4 NB = 25651.7871 1-4 EEL = 341187.7254 VDWAALS = 215702.0264 EELEC = -2800400.8030 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4553E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 65485.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527099.3189 EKtot = 533291.6394 EPtot = -2060390.9583 BOND = 22041.6321 ANGLE = 58768.8082 DIHED = 77446.2728 1-4 NB = 25553.6906 1-4 EEL = 341024.9452 VDWAALS = 216700.4297 EELEC = -2801926.7368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 65486.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527107.3466 EKtot = 533419.6380 EPtot = -2060526.9846 BOND = 21836.5661 ANGLE = 58328.1338 DIHED = 77344.3604 1-4 NB = 25683.0072 1-4 EEL = 341284.1063 VDWAALS = 216696.5132 EELEC = -2801699.6717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4340E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 65487.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527102.3659 EKtot = 532881.9720 EPtot = -2059984.3378 BOND = 21854.6758 ANGLE = 58583.9095 DIHED = 77379.4399 1-4 NB = 25709.9637 1-4 EEL = 341215.5029 VDWAALS = 217356.9294 EELEC = -2802084.7590 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5101E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 65488.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527102.0106 EKtot = 532663.3598 EPtot = -2059765.3704 BOND = 22146.4311 ANGLE = 58351.4550 DIHED = 77503.8515 1-4 NB = 25618.0160 1-4 EEL = 341203.5893 VDWAALS = 217935.7303 EELEC = -2802524.4434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5078E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 65489.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527091.6593 EKtot = 532819.6919 EPtot = -2059911.3513 BOND = 21882.7046 ANGLE = 58829.7225 DIHED = 77472.3271 1-4 NB = 25600.8924 1-4 EEL = 341019.8471 VDWAALS = 216827.2011 EELEC = -2801544.0459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 65490.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527094.2565 EKtot = 532849.2657 EPtot = -2059943.5222 BOND = 22042.4567 ANGLE = 58159.4997 DIHED = 77604.7206 1-4 NB = 25567.3308 1-4 EEL = 341021.7962 VDWAALS = 218075.8623 EELEC = -2802415.1885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 65491.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527088.2598 EKtot = 532340.4835 EPtot = -2059428.7433 BOND = 22102.9282 ANGLE = 58672.8028 DIHED = 77598.8781 1-4 NB = 25533.1526 1-4 EEL = 341158.2613 VDWAALS = 217794.0667 EELEC = -2802288.8330 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 65492.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527092.8045 EKtot = 532990.6900 EPtot = -2060083.4945 BOND = 22046.5052 ANGLE = 58711.0195 DIHED = 77271.3494 1-4 NB = 25665.5171 1-4 EEL = 341026.8354 VDWAALS = 216901.4600 EELEC = -2801706.1811 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4831E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 65493.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527098.4587 EKtot = 533221.2967 EPtot = -2060319.7554 BOND = 21955.9799 ANGLE = 58405.6430 DIHED = 77219.2380 1-4 NB = 25723.7530 1-4 EEL = 341108.7559 VDWAALS = 217648.5371 EELEC = -2802381.6622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5056E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 65494.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527093.2428 EKtot = 533031.9794 EPtot = -2060125.2222 BOND = 22109.0891 ANGLE = 58297.8294 DIHED = 77402.8022 1-4 NB = 25716.4820 1-4 EEL = 341152.1939 VDWAALS = 218564.3115 EELEC = -2803367.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 65495.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527098.8882 EKtot = 533097.5033 EPtot = -2060196.3915 BOND = 22231.1444 ANGLE = 58125.0062 DIHED = 77503.1473 1-4 NB = 25642.7770 1-4 EEL = 341099.6545 VDWAALS = 217473.2309 EELEC = -2802271.3517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4926E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 65496.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527095.1057 EKtot = 533000.4807 EPtot = -2060095.5865 BOND = 22267.5096 ANGLE = 58641.8932 DIHED = 77561.7450 1-4 NB = 25718.5836 1-4 EEL = 340706.0639 VDWAALS = 217719.6062 EELEC = -2802710.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 65497.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527100.0360 EKtot = 532879.3811 EPtot = -2059979.4171 BOND = 22012.0461 ANGLE = 58335.6326 DIHED = 77387.8431 1-4 NB = 25654.1166 1-4 EEL = 341067.3351 VDWAALS = 217069.2595 EELEC = -2801505.6502 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4579E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 65498.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527091.5493 EKtot = 533068.0113 EPtot = -2060159.5606 BOND = 22186.8352 ANGLE = 58197.0172 DIHED = 77177.1821 1-4 NB = 25712.9850 1-4 EEL = 340812.9321 VDWAALS = 216583.2953 EELEC = -2800829.8075 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 65499.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527092.5510 EKtot = 532896.1613 EPtot = -2059988.7123 BOND = 22070.7166 ANGLE = 58631.2490 DIHED = 77513.3687 1-4 NB = 25648.5450 1-4 EEL = 341144.2430 VDWAALS = 217830.4540 EELEC = -2802827.2887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 65500.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527096.9273 EKtot = 532633.6012 EPtot = -2059730.5285 BOND = 22053.9290 ANGLE = 58460.5718 DIHED = 77490.2160 1-4 NB = 25660.8806 1-4 EEL = 340973.5261 VDWAALS = 218967.4161 EELEC = -2803337.0680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 65501.000 TEMP(K) = 347.63 PRESS = 0.0 Etot = -1527092.3553 EKtot = 531782.7713 EPtot = -2058875.1266 BOND = 22161.1361 ANGLE = 58725.9256 DIHED = 77486.6989 1-4 NB = 25612.8221 1-4 EEL = 340723.0550 VDWAALS = 217460.0368 EELEC = -2801044.8010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 65502.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527101.0124 EKtot = 533204.5621 EPtot = -2060305.5746 BOND = 21971.9260 ANGLE = 58496.9430 DIHED = 77444.3068 1-4 NB = 25594.1043 1-4 EEL = 340896.2662 VDWAALS = 217903.3358 EELEC = -2802612.4567 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4918E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 65503.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1527092.9220 EKtot = 533870.8263 EPtot = -2060963.7483 BOND = 21931.8505 ANGLE = 58250.8367 DIHED = 77362.5507 1-4 NB = 25535.0931 1-4 EEL = 340811.4930 VDWAALS = 218008.9148 EELEC = -2802864.4870 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 65504.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527096.1953 EKtot = 533418.5469 EPtot = -2060514.7422 BOND = 22035.1809 ANGLE = 58394.6178 DIHED = 77516.7384 1-4 NB = 25625.2888 1-4 EEL = 340865.1592 VDWAALS = 217057.0839 EELEC = -2802008.8110 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 65505.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1527093.8441 EKtot = 531762.6272 EPtot = -2058856.4714 BOND = 22004.0182 ANGLE = 58634.6219 DIHED = 77440.8483 1-4 NB = 25687.0065 1-4 EEL = 340834.4095 VDWAALS = 216975.0536 EELEC = -2800432.4293 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 65506.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527087.9566 EKtot = 533277.1680 EPtot = -2060365.1246 BOND = 21968.0696 ANGLE = 58607.6668 DIHED = 77504.4442 1-4 NB = 25565.9335 1-4 EEL = 340917.1928 VDWAALS = 218293.7526 EELEC = -2803222.1840 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 65507.000 TEMP(K) = 347.81 PRESS = 0.0 Etot = -1527090.5818 EKtot = 532053.2933 EPtot = -2059143.8751 BOND = 22099.4049 ANGLE = 58589.8198 DIHED = 77586.2397 1-4 NB = 25590.0679 1-4 EEL = 340943.7254 VDWAALS = 217564.1148 EELEC = -2801517.2476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4774E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 65508.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527089.2037 EKtot = 533032.4424 EPtot = -2060121.6461 BOND = 22076.3390 ANGLE = 58542.8583 DIHED = 77507.3771 1-4 NB = 25630.8989 1-4 EEL = 340559.0870 VDWAALS = 216866.5771 EELEC = -2801304.7834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 65509.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527087.7607 EKtot = 533151.3165 EPtot = -2060239.0772 BOND = 21987.8649 ANGLE = 58525.7308 DIHED = 77374.6953 1-4 NB = 25801.1333 1-4 EEL = 341180.4126 VDWAALS = 217712.3815 EELEC = -2802821.2955 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4722E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 65510.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527098.1732 EKtot = 532673.6636 EPtot = -2059771.8369 BOND = 22124.1340 ANGLE = 58079.3803 DIHED = 77235.4554 1-4 NB = 25706.4308 1-4 EEL = 341090.4040 VDWAALS = 218418.3758 EELEC = -2802426.0171 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 65511.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527096.9567 EKtot = 533023.3166 EPtot = -2060120.2733 BOND = 21984.0874 ANGLE = 58539.2068 DIHED = 77663.4052 1-4 NB = 25668.5624 1-4 EEL = 340785.0926 VDWAALS = 217509.2640 EELEC = -2802269.8917 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 65512.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527101.7703 EKtot = 532819.4375 EPtot = -2059921.2079 BOND = 22139.7836 ANGLE = 58231.2431 DIHED = 77206.6353 1-4 NB = 25698.0275 1-4 EEL = 340678.2914 VDWAALS = 216769.5062 EELEC = -2800644.6950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 65513.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527097.0442 EKtot = 532998.1384 EPtot = -2060095.1826 BOND = 21955.3142 ANGLE = 58675.2449 DIHED = 77306.3304 1-4 NB = 25634.8869 1-4 EEL = 340714.1417 VDWAALS = 217530.5141 EELEC = -2801911.6148 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 65514.000 TEMP(K) = 348.79 PRESS = 0.0 Etot = -1527101.1013 EKtot = 533548.3687 EPtot = -2060649.4700 BOND = 22174.9315 ANGLE = 58493.9598 DIHED = 77560.6113 1-4 NB = 25751.5961 1-4 EEL = 341076.0437 VDWAALS = 217973.8748 EELEC = -2803680.4872 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4819E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 65515.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527092.4278 EKtot = 532470.7750 EPtot = -2059563.2028 BOND = 22285.6187 ANGLE = 58541.3905 DIHED = 77415.0328 1-4 NB = 25644.2429 1-4 EEL = 341006.0221 VDWAALS = 217505.5880 EELEC = -2801961.0978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 65516.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527095.2711 EKtot = 533241.6379 EPtot = -2060336.9089 BOND = 22038.5407 ANGLE = 58592.8031 DIHED = 77474.6734 1-4 NB = 25711.1983 1-4 EEL = 340711.8636 VDWAALS = 217717.4959 EELEC = -2802583.4839 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4601E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 65517.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527093.7075 EKtot = 533150.5482 EPtot = -2060244.2557 BOND = 22220.7788 ANGLE = 58659.0421 DIHED = 77240.6427 1-4 NB = 25643.0523 1-4 EEL = 340900.9460 VDWAALS = 217734.1278 EELEC = -2802642.8453 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 65518.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527090.8459 EKtot = 533203.9360 EPtot = -2060294.7819 BOND = 22154.8577 ANGLE = 58409.6507 DIHED = 77429.4162 1-4 NB = 25602.9909 1-4 EEL = 340869.8978 VDWAALS = 217520.6530 EELEC = -2802282.2482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4705E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 65519.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527090.9886 EKtot = 532566.0914 EPtot = -2059657.0800 BOND = 22349.7023 ANGLE = 58408.0013 DIHED = 77495.9498 1-4 NB = 25645.1725 1-4 EEL = 340990.6525 VDWAALS = 217861.3980 EELEC = -2802407.9564 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 65520.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527093.9671 EKtot = 532561.1256 EPtot = -2059655.0927 BOND = 22054.6443 ANGLE = 58566.2745 DIHED = 77488.0881 1-4 NB = 25660.6059 1-4 EEL = 340807.2006 VDWAALS = 218084.2617 EELEC = -2802316.1678 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 65521.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527098.6731 EKtot = 532617.2129 EPtot = -2059715.8860 BOND = 22017.5749 ANGLE = 58661.0383 DIHED = 77568.3962 1-4 NB = 25737.3260 1-4 EEL = 340931.9385 VDWAALS = 216281.9657 EELEC = -2800914.1256 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 65522.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527096.4078 EKtot = 533329.2169 EPtot = -2060425.6247 BOND = 21914.6232 ANGLE = 58758.1808 DIHED = 77538.7304 1-4 NB = 25670.4442 1-4 EEL = 340936.9410 VDWAALS = 216094.0620 EELEC = -2801338.6063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 65523.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527098.7329 EKtot = 533203.7712 EPtot = -2060302.5041 BOND = 22201.8972 ANGLE = 58917.0135 DIHED = 77488.7728 1-4 NB = 25667.4848 1-4 EEL = 340840.0579 VDWAALS = 217053.4159 EELEC = -2802471.1460 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 65524.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527097.4092 EKtot = 532556.2128 EPtot = -2059653.6220 BOND = 22073.2192 ANGLE = 58761.4973 DIHED = 77323.7898 1-4 NB = 25740.7721 1-4 EEL = 341030.0655 VDWAALS = 217703.0041 EELEC = -2802285.9701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 65525.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527095.8759 EKtot = 533224.1711 EPtot = -2060320.0470 BOND = 22032.5573 ANGLE = 58538.2042 DIHED = 77545.4588 1-4 NB = 25668.4369 1-4 EEL = 341003.9215 VDWAALS = 217637.2647 EELEC = -2802745.8904 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 65526.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527098.3312 EKtot = 533482.2327 EPtot = -2060580.5639 BOND = 22171.1771 ANGLE = 58290.9381 DIHED = 77406.9718 1-4 NB = 25647.1286 1-4 EEL = 341233.4909 VDWAALS = 218254.6394 EELEC = -2803584.9097 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 65527.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527091.5613 EKtot = 531999.4386 EPtot = -2059090.9999 BOND = 22117.6363 ANGLE = 58337.7075 DIHED = 77435.5389 1-4 NB = 25712.5058 1-4 EEL = 341033.8974 VDWAALS = 218657.7278 EELEC = -2802386.0134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5045E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 65528.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527095.7570 EKtot = 533111.7221 EPtot = -2060207.4791 BOND = 22056.8839 ANGLE = 58563.0025 DIHED = 77346.0300 1-4 NB = 25544.3897 1-4 EEL = 340833.5979 VDWAALS = 217246.3286 EELEC = -2801797.7118 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4403E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 65529.000 TEMP(K) = 348.57 PRESS = 0.0 Etot = -1527099.5365 EKtot = 533223.9123 EPtot = -2060323.4488 BOND = 21885.4091 ANGLE = 58477.0692 DIHED = 77154.2734 1-4 NB = 25728.9374 1-4 EEL = 341365.1876 VDWAALS = 216919.4404 EELEC = -2801853.7658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4622E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 65530.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527096.2207 EKtot = 533160.0899 EPtot = -2060256.3106 BOND = 22215.4784 ANGLE = 58080.2715 DIHED = 77388.1059 1-4 NB = 25769.4404 1-4 EEL = 341202.6727 VDWAALS = 216346.6671 EELEC = -2801258.9465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5031E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 65531.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527092.7522 EKtot = 533067.4204 EPtot = -2060160.1727 BOND = 22028.6631 ANGLE = 58558.4400 DIHED = 77198.5242 1-4 NB = 25655.1335 1-4 EEL = 340947.9719 VDWAALS = 217155.4302 EELEC = -2801704.3355 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 65532.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527091.0058 EKtot = 532836.5141 EPtot = -2059927.5199 BOND = 21938.1309 ANGLE = 58310.6632 DIHED = 77306.8999 1-4 NB = 25710.7213 1-4 EEL = 341436.0531 VDWAALS = 216666.4720 EELEC = -2801296.4603 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 65533.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527096.2879 EKtot = 532788.8307 EPtot = -2059885.1186 BOND = 21820.0860 ANGLE = 58307.9936 DIHED = 77365.1773 1-4 NB = 25676.6010 1-4 EEL = 341021.2724 VDWAALS = 217727.8761 EELEC = -2801804.1251 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 65534.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527093.1300 EKtot = 532789.2907 EPtot = -2059882.4207 BOND = 22134.6704 ANGLE = 58549.1906 DIHED = 77425.2750 1-4 NB = 25691.3638 1-4 EEL = 340943.9016 VDWAALS = 217514.3472 EELEC = -2802141.1692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 65535.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527095.3934 EKtot = 533052.7667 EPtot = -2060148.1601 BOND = 22117.9344 ANGLE = 58595.7697 DIHED = 77304.9409 1-4 NB = 25646.8474 1-4 EEL = 340829.0160 VDWAALS = 217329.4649 EELEC = -2801972.1335 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 65536.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527095.0044 EKtot = 533022.6333 EPtot = -2060117.6378 BOND = 22249.0550 ANGLE = 58242.9277 DIHED = 77329.4096 1-4 NB = 25530.0701 1-4 EEL = 340885.6411 VDWAALS = 218039.0252 EELEC = -2802393.7665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 65537.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527098.8320 EKtot = 532852.9904 EPtot = -2059951.8224 BOND = 22106.8974 ANGLE = 58600.1115 DIHED = 77189.5060 1-4 NB = 25646.9679 1-4 EEL = 340990.5452 VDWAALS = 217315.9417 EELEC = -2801801.7921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4312E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 65538.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527096.1395 EKtot = 532541.4599 EPtot = -2059637.5994 BOND = 22030.0411 ANGLE = 58630.8680 DIHED = 77395.0847 1-4 NB = 25705.5193 1-4 EEL = 340867.2091 VDWAALS = 215028.9440 EELEC = -2799295.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5269E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 65539.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527090.3656 EKtot = 531821.2712 EPtot = -2058911.6368 BOND = 22262.0703 ANGLE = 58693.9560 DIHED = 77302.9998 1-4 NB = 25577.9709 1-4 EEL = 340760.6425 VDWAALS = 217696.2694 EELEC = -2801205.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4714E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 65540.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527093.0000 EKtot = 532584.7210 EPtot = -2059677.7210 BOND = 22157.5399 ANGLE = 58741.1469 DIHED = 77360.7201 1-4 NB = 25679.4511 1-4 EEL = 341071.5140 VDWAALS = 217288.0342 EELEC = -2801976.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 65541.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1527093.2594 EKtot = 531916.7952 EPtot = -2059010.0546 BOND = 22188.7610 ANGLE = 58872.1816 DIHED = 77474.2835 1-4 NB = 25605.8953 1-4 EEL = 340944.5381 VDWAALS = 217071.3950 EELEC = -2801167.1089 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 65542.000 TEMP(K) = 348.00 PRESS = 0.0 Etot = -1527090.1341 EKtot = 532345.0086 EPtot = -2059435.1427 BOND = 22202.1773 ANGLE = 58563.8374 DIHED = 77513.8132 1-4 NB = 25627.1242 1-4 EEL = 341042.0376 VDWAALS = 218591.2781 EELEC = -2802975.4106 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 65543.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527094.1489 EKtot = 531977.6074 EPtot = -2059071.7563 BOND = 22023.3194 ANGLE = 58652.6658 DIHED = 77403.4789 1-4 NB = 25645.6720 1-4 EEL = 341246.1138 VDWAALS = 217694.2855 EELEC = -2801737.2918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4865E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 65544.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1527102.0755 EKtot = 533664.5503 EPtot = -2060766.6258 BOND = 21970.6912 ANGLE = 58730.1277 DIHED = 77483.6936 1-4 NB = 25557.4279 1-4 EEL = 340771.4587 VDWAALS = 217767.7755 EELEC = -2803047.8004 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 65545.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527099.3860 EKtot = 533348.7079 EPtot = -2060448.0939 BOND = 22119.2253 ANGLE = 58491.2743 DIHED = 77228.2615 1-4 NB = 25590.6936 1-4 EEL = 341237.2178 VDWAALS = 217281.0103 EELEC = -2802395.7767 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 65546.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527094.2130 EKtot = 532085.9241 EPtot = -2059180.1372 BOND = 21968.3361 ANGLE = 58596.5379 DIHED = 77504.0667 1-4 NB = 25675.3323 1-4 EEL = 340920.7094 VDWAALS = 214956.5188 EELEC = -2798801.6385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 65547.000 TEMP(K) = 348.94 PRESS = 0.0 Etot = -1527103.0387 EKtot = 533786.5877 EPtot = -2060889.6264 BOND = 21923.5342 ANGLE = 58305.8914 DIHED = 77424.6680 1-4 NB = 25783.1361 1-4 EEL = 341096.1150 VDWAALS = 217656.7332 EELEC = -2803079.7043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 65548.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527098.6210 EKtot = 533307.1743 EPtot = -2060405.7952 BOND = 21775.0817 ANGLE = 58350.1843 DIHED = 77533.8320 1-4 NB = 25678.9010 1-4 EEL = 341176.6867 VDWAALS = 217930.2251 EELEC = -2802850.7060 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 65549.000 TEMP(K) = 347.58 PRESS = 0.0 Etot = -1527090.1834 EKtot = 531706.1312 EPtot = -2058796.3146 BOND = 22309.7342 ANGLE = 58707.2921 DIHED = 77383.2481 1-4 NB = 25612.8720 1-4 EEL = 341072.8980 VDWAALS = 218301.7855 EELEC = -2802184.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 65550.000 TEMP(K) = 349.16 PRESS = 0.0 Etot = -1527096.7228 EKtot = 534118.3712 EPtot = -2061215.0941 BOND = 22273.8512 ANGLE = 58626.8007 DIHED = 77381.9811 1-4 NB = 25642.7256 1-4 EEL = 341114.3253 VDWAALS = 217161.7946 EELEC = -2803416.5727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 65551.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527088.3800 EKtot = 533163.4084 EPtot = -2060251.7885 BOND = 22165.6674 ANGLE = 58858.4335 DIHED = 77429.7309 1-4 NB = 25668.7436 1-4 EEL = 341174.2907 VDWAALS = 218337.3187 EELEC = -2803885.9734 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 65552.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527095.9886 EKtot = 532855.1389 EPtot = -2059951.1275 BOND = 22037.9194 ANGLE = 58552.7809 DIHED = 77482.9800 1-4 NB = 25654.6341 1-4 EEL = 341056.8987 VDWAALS = 218506.7960 EELEC = -2803243.1365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 65553.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527097.9131 EKtot = 533295.6978 EPtot = -2060393.6109 BOND = 22066.5445 ANGLE = 58707.2684 DIHED = 77393.1605 1-4 NB = 25706.5154 1-4 EEL = 341110.2502 VDWAALS = 218203.6356 EELEC = -2803580.9854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 65554.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527096.4769 EKtot = 532401.5185 EPtot = -2059497.9955 BOND = 21986.0210 ANGLE = 58501.2225 DIHED = 77503.4754 1-4 NB = 25661.3034 1-4 EEL = 341298.3540 VDWAALS = 217303.3927 EELEC = -2801751.7645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 65555.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527098.0009 EKtot = 532320.4557 EPtot = -2059418.4566 BOND = 22103.7783 ANGLE = 58519.8757 DIHED = 77437.0870 1-4 NB = 25528.4401 1-4 EEL = 341115.9692 VDWAALS = 217164.4366 EELEC = -2801288.0434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4945E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 65556.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527089.7566 EKtot = 532838.4234 EPtot = -2059928.1801 BOND = 22115.1556 ANGLE = 58490.8543 DIHED = 77381.2406 1-4 NB = 25667.1834 1-4 EEL = 341040.4674 VDWAALS = 216491.0934 EELEC = -2801114.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 65557.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527095.6621 EKtot = 532575.6746 EPtot = -2059671.3367 BOND = 22134.6641 ANGLE = 58303.5682 DIHED = 77307.4533 1-4 NB = 25669.3372 1-4 EEL = 340882.4510 VDWAALS = 218003.3642 EELEC = -2801972.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4804E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 158000 TIME(PS) = 65558.000 TEMP(K) = 348.85 PRESS = 0.0 Etot = -1527097.7194 EKtot = 533646.0358 EPtot = -2060743.7552 BOND = 21945.1352 ANGLE = 58310.0588 DIHED = 77460.4813 1-4 NB = 25693.2220 1-4 EEL = 341188.2436 VDWAALS = 216819.8456 EELEC = -2802160.7417 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 65559.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527088.7402 EKtot = 532482.3121 EPtot = -2059571.0524 BOND = 22144.1955 ANGLE = 58414.8405 DIHED = 77398.4409 1-4 NB = 25723.1822 1-4 EEL = 341262.1291 VDWAALS = 217864.8808 EELEC = -2802378.7215 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 65560.000 TEMP(K) = 347.55 PRESS = 0.0 Etot = -1527087.4588 EKtot = 531659.6850 EPtot = -2058747.1438 BOND = 22126.7438 ANGLE = 58808.5896 DIHED = 77415.2983 1-4 NB = 25650.7046 1-4 EEL = 341090.9200 VDWAALS = 216135.2770 EELEC = -2799974.6771 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 65561.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527096.0552 EKtot = 532910.8332 EPtot = -2060006.8884 BOND = 22002.3344 ANGLE = 58438.0441 DIHED = 77527.4415 1-4 NB = 25683.3602 1-4 EEL = 340997.1745 VDWAALS = 216846.4662 EELEC = -2801501.7093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 65562.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527090.4311 EKtot = 532743.9437 EPtot = -2059834.3748 BOND = 21995.9547 ANGLE = 58543.2077 DIHED = 77388.4774 1-4 NB = 25555.7695 1-4 EEL = 341045.4605 VDWAALS = 217884.7931 EELEC = -2802248.0377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 65563.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527092.2853 EKtot = 532959.5714 EPtot = -2060051.8567 BOND = 21878.5369 ANGLE = 58617.4878 DIHED = 77387.5891 1-4 NB = 25763.2769 1-4 EEL = 341140.5428 VDWAALS = 216485.1474 EELEC = -2801324.4375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4353E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 65564.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527094.3561 EKtot = 532428.2055 EPtot = -2059522.5616 BOND = 21681.5411 ANGLE = 58891.1522 DIHED = 77595.9515 1-4 NB = 25735.5327 1-4 EEL = 340999.1981 VDWAALS = 217237.8710 EELEC = -2801663.8082 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 65565.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527103.2556 EKtot = 533312.0882 EPtot = -2060415.3439 BOND = 22142.5909 ANGLE = 58195.7394 DIHED = 77356.2423 1-4 NB = 25645.1323 1-4 EEL = 340783.1899 VDWAALS = 218754.9039 EELEC = -2803293.1427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 65566.000 TEMP(K) = 348.54 PRESS = 0.0 Etot = -1527102.9652 EKtot = 533170.6000 EPtot = -2060273.5652 BOND = 22057.6136 ANGLE = 58252.2331 DIHED = 77595.8329 1-4 NB = 25587.3010 1-4 EEL = 341089.0877 VDWAALS = 217408.8879 EELEC = -2802264.5214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 65567.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527097.4478 EKtot = 533184.0902 EPtot = -2060281.5380 BOND = 22165.2005 ANGLE = 58622.2344 DIHED = 77404.4659 1-4 NB = 25746.1787 1-4 EEL = 341006.8867 VDWAALS = 218617.9437 EELEC = -2803844.4479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 65568.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527094.9593 EKtot = 533206.2940 EPtot = -2060301.2533 BOND = 22143.5354 ANGLE = 58570.1193 DIHED = 77471.4820 1-4 NB = 25669.0962 1-4 EEL = 340877.9704 VDWAALS = 217256.6928 EELEC = -2802290.1494 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 65569.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527096.1342 EKtot = 533196.5460 EPtot = -2060292.6802 BOND = 22369.2569 ANGLE = 58386.8508 DIHED = 77391.3125 1-4 NB = 25631.7385 1-4 EEL = 340758.3526 VDWAALS = 218415.4058 EELEC = -2803245.5972 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 65570.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527091.5659 EKtot = 532623.2459 EPtot = -2059714.8118 BOND = 22305.4344 ANGLE = 58709.3058 DIHED = 77465.1812 1-4 NB = 25506.4997 1-4 EEL = 340776.1829 VDWAALS = 217644.8996 EELEC = -2802122.3154 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 65571.000 TEMP(K) = 347.62 PRESS = 0.0 Etot = -1527093.1252 EKtot = 531757.2405 EPtot = -2058850.3658 BOND = 22171.4445 ANGLE = 58470.4734 DIHED = 77369.6974 1-4 NB = 25721.5381 1-4 EEL = 341094.7781 VDWAALS = 217713.7827 EELEC = -2801392.0799 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 65572.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527095.1115 EKtot = 533079.1752 EPtot = -2060174.2867 BOND = 22063.9113 ANGLE = 58293.7124 DIHED = 77441.9612 1-4 NB = 25715.0312 1-4 EEL = 341226.2331 VDWAALS = 217487.0720 EELEC = -2802402.2079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4577E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 65573.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527096.5825 EKtot = 532458.5929 EPtot = -2059555.1754 BOND = 22010.8411 ANGLE = 58922.2294 DIHED = 77491.1334 1-4 NB = 25618.2105 1-4 EEL = 341235.9166 VDWAALS = 218600.6829 EELEC = -2803434.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5234E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 65574.000 TEMP(K) = 349.00 PRESS = 0.0 Etot = -1527097.2118 EKtot = 533874.0914 EPtot = -2060971.3032 BOND = 21850.3149 ANGLE = 58750.6036 DIHED = 77221.9602 1-4 NB = 25674.1884 1-4 EEL = 341009.8259 VDWAALS = 217405.8965 EELEC = -2802884.0927 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4666E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 65575.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527096.5511 EKtot = 533020.0065 EPtot = -2060116.5576 BOND = 21959.3300 ANGLE = 58234.2367 DIHED = 77454.4151 1-4 NB = 25781.0737 1-4 EEL = 341074.8439 VDWAALS = 216739.8471 EELEC = -2801360.3042 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4554E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 65576.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527092.1879 EKtot = 532902.7451 EPtot = -2059994.9330 BOND = 21890.1395 ANGLE = 58836.2429 DIHED = 77572.5756 1-4 NB = 25670.5810 1-4 EEL = 340827.5305 VDWAALS = 216589.6634 EELEC = -2801381.6659 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4446E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 65577.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527095.7947 EKtot = 532771.8756 EPtot = -2059867.6703 BOND = 21960.8021 ANGLE = 58332.7943 DIHED = 77331.5748 1-4 NB = 25781.9978 1-4 EEL = 340909.2919 VDWAALS = 217167.4108 EELEC = -2801351.5421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 65578.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527089.9706 EKtot = 533044.8348 EPtot = -2060134.8054 BOND = 22168.1274 ANGLE = 58493.8783 DIHED = 77426.3612 1-4 NB = 25640.7891 1-4 EEL = 341034.5694 VDWAALS = 216937.8118 EELEC = -2801836.3425 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 65579.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527100.5735 EKtot = 532598.2801 EPtot = -2059698.8536 BOND = 22044.0183 ANGLE = 58145.1171 DIHED = 77482.0781 1-4 NB = 25711.6063 1-4 EEL = 341185.9120 VDWAALS = 217328.6302 EELEC = -2801596.2155 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4613E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 65580.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527096.7202 EKtot = 533160.4126 EPtot = -2060257.1327 BOND = 21918.2777 ANGLE = 58569.5897 DIHED = 77231.9412 1-4 NB = 25740.4389 1-4 EEL = 341087.8087 VDWAALS = 216825.2592 EELEC = -2801630.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 65581.000 TEMP(K) = 347.76 PRESS = 0.0 Etot = -1527086.1904 EKtot = 531983.0490 EPtot = -2059069.2394 BOND = 22245.6127 ANGLE = 58878.1393 DIHED = 77504.9181 1-4 NB = 25583.6716 1-4 EEL = 340833.9396 VDWAALS = 216672.3188 EELEC = -2800787.8394 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5099E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 65582.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527092.0690 EKtot = 532519.7124 EPtot = -2059611.7814 BOND = 22201.2886 ANGLE = 58827.7027 DIHED = 77528.8976 1-4 NB = 25586.2890 1-4 EEL = 340716.7091 VDWAALS = 216850.9758 EELEC = -2801323.6441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 65583.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527094.4306 EKtot = 532894.9333 EPtot = -2059989.3639 BOND = 22081.5737 ANGLE = 58273.4503 DIHED = 77346.0208 1-4 NB = 25639.5102 1-4 EEL = 341234.7564 VDWAALS = 217011.4618 EELEC = -2801576.1370 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 65584.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527097.4615 EKtot = 533394.7440 EPtot = -2060492.2055 BOND = 22286.7665 ANGLE = 58353.9085 DIHED = 77539.1861 1-4 NB = 25549.4040 1-4 EEL = 340762.6779 VDWAALS = 217867.4074 EELEC = -2802851.5558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4954E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 65585.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527095.7481 EKtot = 533196.4081 EPtot = -2060292.1562 BOND = 22228.8991 ANGLE = 58306.4573 DIHED = 77435.9508 1-4 NB = 25597.7724 1-4 EEL = 340986.3128 VDWAALS = 217433.2959 EELEC = -2802280.8446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4833E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 65586.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527095.5659 EKtot = 533342.8125 EPtot = -2060438.3784 BOND = 22043.2289 ANGLE = 58686.8153 DIHED = 77122.3759 1-4 NB = 25526.2553 1-4 EEL = 340868.6528 VDWAALS = 218992.9356 EELEC = -2803678.6422 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5103E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 65587.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527089.5451 EKtot = 532229.0047 EPtot = -2059318.5498 BOND = 21890.5146 ANGLE = 58852.1159 DIHED = 77702.1155 1-4 NB = 25637.2915 1-4 EEL = 340687.1308 VDWAALS = 217928.8061 EELEC = -2802016.5242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 65588.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527092.3526 EKtot = 533161.4580 EPtot = -2060253.8106 BOND = 21877.0556 ANGLE = 58624.8580 DIHED = 77271.2908 1-4 NB = 25744.3042 1-4 EEL = 340865.6647 VDWAALS = 217845.6608 EELEC = -2802482.6447 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 65589.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527085.5297 EKtot = 532426.1424 EPtot = -2059511.6721 BOND = 22066.1678 ANGLE = 58319.6360 DIHED = 77264.4676 1-4 NB = 25735.0283 1-4 EEL = 341049.4506 VDWAALS = 216904.7914 EELEC = -2800851.2137 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4416E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 65590.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527086.4995 EKtot = 533020.4663 EPtot = -2060106.9657 BOND = 22125.2792 ANGLE = 58512.7447 DIHED = 77455.9442 1-4 NB = 25657.9300 1-4 EEL = 341104.3170 VDWAALS = 217724.5680 EELEC = -2802687.7490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 65591.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527095.8738 EKtot = 533622.1927 EPtot = -2060718.0664 BOND = 21849.1525 ANGLE = 58213.1063 DIHED = 77456.4449 1-4 NB = 25624.5566 1-4 EEL = 341101.6905 VDWAALS = 216965.3168 EELEC = -2801928.3341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 65592.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527090.7898 EKtot = 532938.2669 EPtot = -2060029.0567 BOND = 21885.7804 ANGLE = 58680.9287 DIHED = 77277.8894 1-4 NB = 25727.3696 1-4 EEL = 341008.9139 VDWAALS = 217290.9428 EELEC = -2801900.8815 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 65593.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527087.4117 EKtot = 532720.2941 EPtot = -2059807.7057 BOND = 22207.8790 ANGLE = 58733.1106 DIHED = 77309.4049 1-4 NB = 25681.6006 1-4 EEL = 341208.1504 VDWAALS = 216623.8603 EELEC = -2801571.7115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 65594.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527094.7482 EKtot = 533149.6136 EPtot = -2060244.3618 BOND = 21953.3626 ANGLE = 58675.5026 DIHED = 77453.8533 1-4 NB = 25618.0780 1-4 EEL = 341334.2810 VDWAALS = 217160.0351 EELEC = -2802439.4745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 65595.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527091.7201 EKtot = 533107.6428 EPtot = -2060199.3629 BOND = 22122.3649 ANGLE = 58546.5773 DIHED = 77189.2518 1-4 NB = 25640.6861 1-4 EEL = 341246.3695 VDWAALS = 216322.9604 EELEC = -2801267.5728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 65596.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527094.4810 EKtot = 532567.9749 EPtot = -2059662.4559 BOND = 21977.0251 ANGLE = 58377.9377 DIHED = 77363.8206 1-4 NB = 25629.0060 1-4 EEL = 340982.3317 VDWAALS = 216184.2764 EELEC = -2800176.8534 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 65597.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527091.2101 EKtot = 532477.0583 EPtot = -2059568.2684 BOND = 22033.5282 ANGLE = 58185.1479 DIHED = 77534.0103 1-4 NB = 25629.8366 1-4 EEL = 340905.0953 VDWAALS = 217458.7486 EELEC = -2801314.6352 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4749E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 65598.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527089.3419 EKtot = 532844.4470 EPtot = -2059933.7889 BOND = 22021.2835 ANGLE = 58595.5284 DIHED = 77341.6152 1-4 NB = 25553.4616 1-4 EEL = 340916.8846 VDWAALS = 217342.2476 EELEC = -2801704.8099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 65599.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527091.1520 EKtot = 533230.5541 EPtot = -2060321.7062 BOND = 21844.2201 ANGLE = 58385.2112 DIHED = 77283.5526 1-4 NB = 25725.1214 1-4 EEL = 341177.2132 VDWAALS = 217312.4463 EELEC = -2802049.4710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4649E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 65600.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527089.0932 EKtot = 532602.9448 EPtot = -2059692.0379 BOND = 22114.8602 ANGLE = 58214.0726 DIHED = 77393.9373 1-4 NB = 25633.0655 1-4 EEL = 340843.6437 VDWAALS = 218296.3128 EELEC = -2802187.9300 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 65601.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527091.7492 EKtot = 532937.7599 EPtot = -2060029.5091 BOND = 21929.7645 ANGLE = 58230.4665 DIHED = 77270.1545 1-4 NB = 25538.6266 1-4 EEL = 340974.4489 VDWAALS = 217456.0521 EELEC = -2801429.0221 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4550E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 65602.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527090.8937 EKtot = 532537.3878 EPtot = -2059628.2815 BOND = 21952.1965 ANGLE = 58508.0324 DIHED = 77207.1150 1-4 NB = 25634.3482 1-4 EEL = 340754.0251 VDWAALS = 218813.7521 EELEC = -2802497.7509 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 65603.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527095.9057 EKtot = 533117.4395 EPtot = -2060213.3452 BOND = 21997.5937 ANGLE = 58377.9489 DIHED = 77502.8015 1-4 NB = 25586.4833 1-4 EEL = 341079.5833 VDWAALS = 217545.1173 EELEC = -2802302.8732 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 65604.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527091.9562 EKtot = 533016.6793 EPtot = -2060108.6355 BOND = 22003.7759 ANGLE = 58661.8265 DIHED = 77410.4498 1-4 NB = 25738.7250 1-4 EEL = 341057.8460 VDWAALS = 217412.6715 EELEC = -2802393.9303 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4937E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 65605.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527100.3636 EKtot = 533512.3080 EPtot = -2060612.6717 BOND = 21988.7027 ANGLE = 57981.8952 DIHED = 77180.2065 1-4 NB = 25583.6207 1-4 EEL = 341118.1228 VDWAALS = 218337.6621 EELEC = -2802802.8817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5034E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 65606.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527093.9943 EKtot = 533319.5975 EPtot = -2060413.5918 BOND = 22213.4889 ANGLE = 58226.7143 DIHED = 77373.0636 1-4 NB = 25633.5860 1-4 EEL = 341074.7409 VDWAALS = 217416.2624 EELEC = -2802351.4480 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 65607.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527087.3463 EKtot = 532690.2114 EPtot = -2059777.5577 BOND = 21892.9517 ANGLE = 58710.3638 DIHED = 77425.7318 1-4 NB = 25711.2636 1-4 EEL = 341268.9710 VDWAALS = 217316.2976 EELEC = -2802103.1373 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 65608.000 TEMP(K) = 348.65 PRESS = 0.0 Etot = -1527098.0533 EKtot = 533345.6757 EPtot = -2060443.7290 BOND = 22028.3915 ANGLE = 58111.3790 DIHED = 77513.5480 1-4 NB = 25724.5108 1-4 EEL = 340918.1033 VDWAALS = 217354.2290 EELEC = -2802093.8906 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 65609.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527097.1255 EKtot = 533492.7359 EPtot = -2060589.8614 BOND = 22005.2029 ANGLE = 58027.0075 DIHED = 77287.5676 1-4 NB = 25656.5210 1-4 EEL = 341118.3442 VDWAALS = 216902.5470 EELEC = -2801587.0517 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 65610.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527094.3552 EKtot = 532775.8953 EPtot = -2059870.2505 BOND = 21920.5734 ANGLE = 58580.3006 DIHED = 77494.9456 1-4 NB = 25628.2394 1-4 EEL = 341216.4364 VDWAALS = 217228.4240 EELEC = -2801939.1700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5030E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 65611.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527091.5307 EKtot = 532549.0524 EPtot = -2059640.5831 BOND = 21972.4436 ANGLE = 58268.5600 DIHED = 77444.0033 1-4 NB = 25653.1115 1-4 EEL = 340984.9536 VDWAALS = 216294.8221 EELEC = -2800258.4773 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 65612.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527086.0376 EKtot = 532000.9743 EPtot = -2059087.0119 BOND = 22141.8077 ANGLE = 58477.5093 DIHED = 77213.7901 1-4 NB = 25699.9456 1-4 EEL = 341370.8070 VDWAALS = 215579.4423 EELEC = -2799570.3139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5005E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 65613.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527089.5815 EKtot = 532223.0431 EPtot = -2059312.6246 BOND = 21972.1652 ANGLE = 58390.4432 DIHED = 77266.8764 1-4 NB = 25717.5995 1-4 EEL = 341157.9533 VDWAALS = 218166.1045 EELEC = -2801983.7668 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 65614.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527092.5149 EKtot = 532808.9500 EPtot = -2059901.4649 BOND = 22046.1751 ANGLE = 58721.8425 DIHED = 77490.1458 1-4 NB = 25585.8297 1-4 EEL = 340703.4812 VDWAALS = 217660.6117 EELEC = -2802109.5510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 65615.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527093.1087 EKtot = 533432.2509 EPtot = -2060525.3596 BOND = 21982.5303 ANGLE = 58328.3980 DIHED = 77221.9460 1-4 NB = 25665.4588 1-4 EEL = 340894.3989 VDWAALS = 217450.9315 EELEC = -2802069.0232 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 65616.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527096.0160 EKtot = 533286.4619 EPtot = -2060382.4779 BOND = 22063.9465 ANGLE = 58418.2845 DIHED = 77311.6236 1-4 NB = 25621.3009 1-4 EEL = 341150.4280 VDWAALS = 217277.0444 EELEC = -2802225.1058 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 65617.000 TEMP(K) = 347.57 PRESS = 0.0 Etot = -1527093.3172 EKtot = 531685.9451 EPtot = -2058779.2624 BOND = 22044.4525 ANGLE = 58306.2247 DIHED = 77508.2706 1-4 NB = 25675.7186 1-4 EEL = 341200.4580 VDWAALS = 217372.0056 EELEC = -2800886.3924 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 65618.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527093.1591 EKtot = 532320.0057 EPtot = -2059413.1647 BOND = 22324.7077 ANGLE = 58360.8795 DIHED = 77425.3787 1-4 NB = 25741.3157 1-4 EEL = 341070.5109 VDWAALS = 217718.8802 EELEC = -2802054.8374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4641E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 65619.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527093.5321 EKtot = 532554.2198 EPtot = -2059647.7519 BOND = 21872.0931 ANGLE = 58402.2763 DIHED = 77403.0772 1-4 NB = 25601.6914 1-4 EEL = 340728.9165 VDWAALS = 217493.9700 EELEC = -2801149.7765 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 65620.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527092.7688 EKtot = 532467.5009 EPtot = -2059560.2697 BOND = 21923.2250 ANGLE = 58660.2526 DIHED = 77376.1791 1-4 NB = 25777.4781 1-4 EEL = 341149.7683 VDWAALS = 217295.2628 EELEC = -2801742.4357 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 65621.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527096.1020 EKtot = 533027.7378 EPtot = -2060123.8397 BOND = 22106.5393 ANGLE = 58401.4767 DIHED = 77508.7721 1-4 NB = 25487.5939 1-4 EEL = 340819.8909 VDWAALS = 217444.1956 EELEC = -2801892.3083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 65622.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527091.8486 EKtot = 533145.4953 EPtot = -2060237.3439 BOND = 22151.5133 ANGLE = 58117.9377 DIHED = 77379.8049 1-4 NB = 25710.2887 1-4 EEL = 341131.8017 VDWAALS = 216973.7041 EELEC = -2801702.3942 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 65623.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527087.9074 EKtot = 532243.2686 EPtot = -2059331.1759 BOND = 22041.5045 ANGLE = 58394.9734 DIHED = 77481.2542 1-4 NB = 25639.7777 1-4 EEL = 340849.5873 VDWAALS = 218085.9904 EELEC = -2801824.2636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 65624.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527088.2378 EKtot = 533074.4692 EPtot = -2060162.7071 BOND = 22124.7686 ANGLE = 58256.9063 DIHED = 77323.8429 1-4 NB = 25653.7980 1-4 EEL = 341353.3431 VDWAALS = 216965.5514 EELEC = -2801840.9173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4535E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 65625.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527092.2176 EKtot = 532793.0343 EPtot = -2059885.2519 BOND = 21812.3807 ANGLE = 58523.1385 DIHED = 77452.0416 1-4 NB = 25762.2910 1-4 EEL = 340986.8007 VDWAALS = 216361.6144 EELEC = -2800783.5188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5018E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 65626.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527093.8451 EKtot = 533097.4658 EPtot = -2060191.3109 BOND = 21879.5380 ANGLE = 58408.8911 DIHED = 77346.9381 1-4 NB = 25602.2911 1-4 EEL = 341212.7486 VDWAALS = 216757.6231 EELEC = -2801399.3408 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4591E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 65627.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527089.2903 EKtot = 532729.1730 EPtot = -2059818.4633 BOND = 21935.3335 ANGLE = 58397.1224 DIHED = 77471.4153 1-4 NB = 25692.2854 1-4 EEL = 340887.8805 VDWAALS = 216688.5705 EELEC = -2800891.0710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 65628.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527086.2724 EKtot = 532706.0393 EPtot = -2059792.3118 BOND = 22039.7994 ANGLE = 58741.3539 DIHED = 77456.8630 1-4 NB = 25569.1928 1-4 EEL = 341076.0707 VDWAALS = 216858.3275 EELEC = -2801533.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4830E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 65629.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527092.0534 EKtot = 532808.3510 EPtot = -2059900.4044 BOND = 21872.2110 ANGLE = 58586.9972 DIHED = 77320.6379 1-4 NB = 25690.1910 1-4 EEL = 340812.4040 VDWAALS = 217586.3086 EELEC = -2801769.1540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4708E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 65630.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527095.8206 EKtot = 532688.6150 EPtot = -2059784.4356 BOND = 21692.6432 ANGLE = 58471.2248 DIHED = 77367.9275 1-4 NB = 25742.5692 1-4 EEL = 341232.5712 VDWAALS = 217999.7731 EELEC = -2802291.1446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 65631.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527084.2256 EKtot = 532938.6054 EPtot = -2060022.8310 BOND = 21930.5857 ANGLE = 58408.1948 DIHED = 77402.9169 1-4 NB = 25714.5032 1-4 EEL = 341348.0654 VDWAALS = 216112.8977 EELEC = -2800939.9948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 65632.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527086.2530 EKtot = 532408.1783 EPtot = -2059494.4314 BOND = 22112.6807 ANGLE = 58441.2499 DIHED = 77402.3131 1-4 NB = 25684.0603 1-4 EEL = 340983.0315 VDWAALS = 218350.4729 EELEC = -2802468.2399 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 65633.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527086.5529 EKtot = 533421.9134 EPtot = -2060508.4663 BOND = 22118.4757 ANGLE = 58495.1565 DIHED = 77538.3573 1-4 NB = 25594.7511 1-4 EEL = 340982.4635 VDWAALS = 217630.0315 EELEC = -2802867.7020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5172E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 65634.000 TEMP(K) = 348.86 PRESS = 0.0 Etot = -1527093.9681 EKtot = 533660.3669 EPtot = -2060754.3350 BOND = 22209.5011 ANGLE = 58700.3514 DIHED = 77348.7175 1-4 NB = 25624.1847 1-4 EEL = 341027.1414 VDWAALS = 217174.6746 EELEC = -2802838.9057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 65635.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527089.2710 EKtot = 532683.4149 EPtot = -2059772.6859 BOND = 22074.2942 ANGLE = 58470.7795 DIHED = 77583.0167 1-4 NB = 25736.0321 1-4 EEL = 340980.6722 VDWAALS = 217205.8221 EELEC = -2801823.3027 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 65636.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527083.7948 EKtot = 533433.5307 EPtot = -2060517.3255 BOND = 22005.8621 ANGLE = 58925.1852 DIHED = 77458.9751 1-4 NB = 25584.9843 1-4 EEL = 340878.0149 VDWAALS = 217872.1131 EELEC = -2803242.4604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 65637.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527093.6452 EKtot = 532409.1683 EPtot = -2059502.8135 BOND = 22244.1748 ANGLE = 58355.5731 DIHED = 77481.3775 1-4 NB = 25777.3809 1-4 EEL = 341190.5039 VDWAALS = 216978.0400 EELEC = -2801529.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4372E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 65638.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527095.0649 EKtot = 533138.2389 EPtot = -2060233.3038 BOND = 22139.1069 ANGLE = 58441.9832 DIHED = 77582.2530 1-4 NB = 25752.3312 1-4 EEL = 341253.0443 VDWAALS = 216965.5518 EELEC = -2802367.5742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4581E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 65639.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527088.7059 EKtot = 533350.2720 EPtot = -2060438.9780 BOND = 22285.5104 ANGLE = 58660.7010 DIHED = 77412.1611 1-4 NB = 25615.0689 1-4 EEL = 340868.0860 VDWAALS = 217594.1188 EELEC = -2802874.6242 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4821E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 65640.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527089.8942 EKtot = 532987.9561 EPtot = -2060077.8502 BOND = 22202.1598 ANGLE = 58674.2027 DIHED = 77302.0811 1-4 NB = 25603.7516 1-4 EEL = 340797.2821 VDWAALS = 217186.7447 EELEC = -2801844.0721 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 65641.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1527097.4060 EKtot = 533684.5761 EPtot = -2060781.9821 BOND = 21885.3995 ANGLE = 58421.8813 DIHED = 77229.5035 1-4 NB = 25721.1602 1-4 EEL = 341157.1582 VDWAALS = 217417.4840 EELEC = -2802614.5688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 65642.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527090.5338 EKtot = 532614.7029 EPtot = -2059705.2367 BOND = 22149.9101 ANGLE = 58503.0415 DIHED = 77416.2639 1-4 NB = 25637.3677 1-4 EEL = 340909.2389 VDWAALS = 217943.5508 EELEC = -2802264.6095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 65643.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527088.2208 EKtot = 532216.7661 EPtot = -2059304.9869 BOND = 22133.4405 ANGLE = 58430.9680 DIHED = 77349.7333 1-4 NB = 25612.0334 1-4 EEL = 341179.3433 VDWAALS = 217410.3647 EELEC = -2801420.8702 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4418E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 65644.000 TEMP(K) = 348.88 PRESS = 0.0 Etot = -1527092.9288 EKtot = 533695.4450 EPtot = -2060788.3738 BOND = 22012.4598 ANGLE = 58622.7394 DIHED = 77505.7045 1-4 NB = 25572.2495 1-4 EEL = 340876.9427 VDWAALS = 218347.2807 EELEC = -2803725.7504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5028E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 65645.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527091.3878 EKtot = 532560.3836 EPtot = -2059651.7714 BOND = 21916.5433 ANGLE = 58819.3852 DIHED = 77401.7201 1-4 NB = 25646.8208 1-4 EEL = 340902.4222 VDWAALS = 217954.3972 EELEC = -2802293.0601 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 65646.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527088.9680 EKtot = 532593.4101 EPtot = -2059682.3781 BOND = 22237.0341 ANGLE = 58499.0352 DIHED = 77545.3931 1-4 NB = 25648.6629 1-4 EEL = 341202.2215 VDWAALS = 217086.4664 EELEC = -2801901.1913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 65647.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527085.8022 EKtot = 532635.3852 EPtot = -2059721.1874 BOND = 21917.1767 ANGLE = 59035.8647 DIHED = 77399.0682 1-4 NB = 25702.4689 1-4 EEL = 341217.5546 VDWAALS = 217577.9891 EELEC = -2802571.3095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 65648.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527089.2153 EKtot = 533244.4120 EPtot = -2060333.6273 BOND = 22158.7553 ANGLE = 58679.3683 DIHED = 77360.3685 1-4 NB = 25588.9056 1-4 EEL = 341180.3271 VDWAALS = 217344.3797 EELEC = -2802645.7316 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 65649.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527088.3342 EKtot = 533179.9717 EPtot = -2060268.3058 BOND = 22058.9645 ANGLE = 58528.4053 DIHED = 77406.8729 1-4 NB = 25656.6291 1-4 EEL = 340898.0061 VDWAALS = 217421.5136 EELEC = -2802238.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4847E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 65650.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527089.6604 EKtot = 532443.8250 EPtot = -2059533.4854 BOND = 22114.1992 ANGLE = 58479.2748 DIHED = 77385.4575 1-4 NB = 25656.9554 1-4 EEL = 341000.8736 VDWAALS = 216901.4983 EELEC = -2801071.7441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4480E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 65651.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527087.5444 EKtot = 532355.6962 EPtot = -2059443.2406 BOND = 22031.9314 ANGLE = 58909.3928 DIHED = 77457.2012 1-4 NB = 25681.1754 1-4 EEL = 340944.9758 VDWAALS = 217343.2248 EELEC = -2801811.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4546E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 65652.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527092.5177 EKtot = 532984.0981 EPtot = -2060076.6157 BOND = 21967.6518 ANGLE = 58403.7231 DIHED = 77370.8139 1-4 NB = 25661.7460 1-4 EEL = 341085.4822 VDWAALS = 218116.3809 EELEC = -2802682.4136 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 65653.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527092.0054 EKtot = 532527.2558 EPtot = -2059619.2612 BOND = 22139.1987 ANGLE = 58300.4386 DIHED = 77487.5779 1-4 NB = 25755.0769 1-4 EEL = 341217.5922 VDWAALS = 215419.2984 EELEC = -2799938.4439 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 65654.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527091.1535 EKtot = 532838.5175 EPtot = -2059929.6710 BOND = 22019.1332 ANGLE = 58383.6113 DIHED = 77537.6330 1-4 NB = 25692.0881 1-4 EEL = 341000.8054 VDWAALS = 218405.4980 EELEC = -2802968.4400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5123E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 65655.000 TEMP(K) = 347.89 PRESS = 0.0 Etot = -1527089.8506 EKtot = 532170.4909 EPtot = -2059260.3415 BOND = 21719.1766 ANGLE = 58588.7003 DIHED = 77365.8643 1-4 NB = 25643.1442 1-4 EEL = 341027.1038 VDWAALS = 217519.2344 EELEC = -2801123.5652 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 65656.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527082.7684 EKtot = 532725.1380 EPtot = -2059807.9064 BOND = 22185.8785 ANGLE = 58355.6986 DIHED = 77582.4993 1-4 NB = 25707.6697 1-4 EEL = 341004.8222 VDWAALS = 217093.8984 EELEC = -2801738.3731 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 65657.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527088.9361 EKtot = 532331.8499 EPtot = -2059420.7859 BOND = 22065.6489 ANGLE = 58150.7566 DIHED = 77336.3513 1-4 NB = 25606.2827 1-4 EEL = 341174.6100 VDWAALS = 217807.3068 EELEC = -2801561.7423 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 65658.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527095.0918 EKtot = 533117.5747 EPtot = -2060212.6665 BOND = 21907.8660 ANGLE = 58320.0785 DIHED = 77306.9639 1-4 NB = 25828.4648 1-4 EEL = 341258.4744 VDWAALS = 217160.6209 EELEC = -2801995.1349 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4509E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 65659.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527085.5097 EKtot = 532519.3043 EPtot = -2059604.8140 BOND = 22065.9546 ANGLE = 58504.3249 DIHED = 77453.6922 1-4 NB = 25789.2555 1-4 EEL = 341058.4878 VDWAALS = 217064.8541 EELEC = -2801541.3832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4658E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 65660.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527088.1641 EKtot = 533141.3112 EPtot = -2060229.4753 BOND = 22110.4083 ANGLE = 58361.1343 DIHED = 77423.5584 1-4 NB = 25741.7513 1-4 EEL = 341018.1984 VDWAALS = 217186.2927 EELEC = -2802070.8188 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4872E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 65661.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527093.6375 EKtot = 532330.4873 EPtot = -2059424.1248 BOND = 22108.2368 ANGLE = 58490.1642 DIHED = 77389.7793 1-4 NB = 25744.8201 1-4 EEL = 340964.4816 VDWAALS = 217935.2173 EELEC = -2802056.8241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4876E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 65662.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527092.7590 EKtot = 532579.6314 EPtot = -2059672.3904 BOND = 22070.9588 ANGLE = 58706.9711 DIHED = 77496.5109 1-4 NB = 25590.1161 1-4 EEL = 341086.5810 VDWAALS = 217047.8326 EELEC = -2801671.3609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4687E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 65663.000 TEMP(K) = 347.79 PRESS = 0.0 Etot = -1527088.3868 EKtot = 532020.4962 EPtot = -2059108.8830 BOND = 21954.6132 ANGLE = 58551.7980 DIHED = 77475.0161 1-4 NB = 25625.9370 1-4 EEL = 341162.5550 VDWAALS = 218330.9527 EELEC = -2802209.7550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 65664.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527094.3549 EKtot = 533278.1846 EPtot = -2060372.5395 BOND = 21853.3233 ANGLE = 58425.1561 DIHED = 77439.7714 1-4 NB = 25722.1128 1-4 EEL = 341071.6704 VDWAALS = 216689.0719 EELEC = -2801573.6455 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5180E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 65665.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527093.8306 EKtot = 532469.6342 EPtot = -2059563.4648 BOND = 22012.3617 ANGLE = 58258.5080 DIHED = 77492.0726 1-4 NB = 25776.5326 1-4 EEL = 341247.6213 VDWAALS = 216423.4026 EELEC = -2800773.9636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 65666.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527093.3968 EKtot = 533286.8875 EPtot = -2060380.2843 BOND = 21921.2748 ANGLE = 58317.3707 DIHED = 77200.1050 1-4 NB = 25569.6361 1-4 EEL = 341106.9015 VDWAALS = 217297.3751 EELEC = -2801792.9475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 65667.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527089.4765 EKtot = 532885.8634 EPtot = -2059975.3398 BOND = 21973.8744 ANGLE = 58687.4946 DIHED = 77252.7305 1-4 NB = 25604.9498 1-4 EEL = 341072.8948 VDWAALS = 217378.3151 EELEC = -2801945.5989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 65668.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527088.3097 EKtot = 532911.1019 EPtot = -2059999.4116 BOND = 22226.2800 ANGLE = 58364.2726 DIHED = 77585.0268 1-4 NB = 25626.4939 1-4 EEL = 341106.6884 VDWAALS = 218458.3189 EELEC = -2803366.4921 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 65669.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527095.3773 EKtot = 532885.7763 EPtot = -2059981.1536 BOND = 21975.6847 ANGLE = 58309.9515 DIHED = 77280.1417 1-4 NB = 25624.9489 1-4 EEL = 341200.3420 VDWAALS = 216493.6412 EELEC = -2800865.8636 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 65670.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527091.7826 EKtot = 533188.4828 EPtot = -2060280.2654 BOND = 22152.9986 ANGLE = 58579.8992 DIHED = 77270.1645 1-4 NB = 25550.9908 1-4 EEL = 340906.9690 VDWAALS = 217984.9699 EELEC = -2802726.2574 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 65671.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527099.0025 EKtot = 532976.9947 EPtot = -2060075.9972 BOND = 22139.5071 ANGLE = 58477.2918 DIHED = 77505.7777 1-4 NB = 25613.9577 1-4 EEL = 341079.7853 VDWAALS = 217396.6764 EELEC = -2802288.9932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 65672.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527097.8144 EKtot = 533504.9676 EPtot = -2060602.7820 BOND = 22118.6702 ANGLE = 58502.9185 DIHED = 77443.9056 1-4 NB = 25615.3187 1-4 EEL = 341029.5201 VDWAALS = 217096.3457 EELEC = -2802409.4607 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 65673.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527094.4245 EKtot = 533103.6447 EPtot = -2060198.0692 BOND = 21899.9111 ANGLE = 58323.7908 DIHED = 77496.9688 1-4 NB = 25655.8932 1-4 EEL = 341473.3446 VDWAALS = 216105.7304 EELEC = -2801153.7081 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 65674.000 TEMP(K) = 347.73 PRESS = 0.0 Etot = -1527093.1345 EKtot = 531936.6581 EPtot = -2059029.7926 BOND = 21974.9734 ANGLE = 58569.5555 DIHED = 77451.4821 1-4 NB = 25613.5346 1-4 EEL = 341124.4845 VDWAALS = 216315.4379 EELEC = -2800079.2605 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5077E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 65675.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527089.6529 EKtot = 532957.7586 EPtot = -2060047.4115 BOND = 22036.2976 ANGLE = 58644.3240 DIHED = 77277.5892 1-4 NB = 25678.7812 1-4 EEL = 341158.7305 VDWAALS = 217814.6049 EELEC = -2802657.7388 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 65676.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527090.5959 EKtot = 532691.0125 EPtot = -2059781.6084 BOND = 22120.4864 ANGLE = 58489.5443 DIHED = 77450.1935 1-4 NB = 25567.5365 1-4 EEL = 341056.4307 VDWAALS = 217114.0660 EELEC = -2801579.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 65677.000 TEMP(K) = 348.47 PRESS = 0.0 Etot = -1527090.7479 EKtot = 533070.2502 EPtot = -2060160.9981 BOND = 21926.2479 ANGLE = 58347.3201 DIHED = 77373.5908 1-4 NB = 25642.4478 1-4 EEL = 341275.4139 VDWAALS = 216196.8887 EELEC = -2800922.9073 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5140E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 65678.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527088.8155 EKtot = 533193.2099 EPtot = -2060282.0254 BOND = 22058.5249 ANGLE = 58663.3919 DIHED = 77303.3680 1-4 NB = 25599.0216 1-4 EEL = 341221.1602 VDWAALS = 217145.5362 EELEC = -2802273.0282 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4545E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 65679.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527085.5601 EKtot = 532514.7324 EPtot = -2059600.2925 BOND = 21958.4992 ANGLE = 58581.8906 DIHED = 77398.2087 1-4 NB = 25663.3905 1-4 EEL = 341162.1451 VDWAALS = 216298.4238 EELEC = -2800662.8503 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5004E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 65680.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527099.2879 EKtot = 533515.9757 EPtot = -2060615.2636 BOND = 21866.5954 ANGLE = 58365.6901 DIHED = 77506.5899 1-4 NB = 25648.7112 1-4 EEL = 340959.0441 VDWAALS = 217325.0952 EELEC = -2802286.9893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4901E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 65681.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527093.9697 EKtot = 532755.2774 EPtot = -2059849.2470 BOND = 21965.2512 ANGLE = 58691.7762 DIHED = 77444.4140 1-4 NB = 25612.6117 1-4 EEL = 341115.6878 VDWAALS = 217428.0808 EELEC = -2802107.0687 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 65682.000 TEMP(K) = 348.84 PRESS = 0.0 Etot = -1527092.0960 EKtot = 533636.5669 EPtot = -2060728.6629 BOND = 21917.1262 ANGLE = 58743.3493 DIHED = 77291.3737 1-4 NB = 25621.8779 1-4 EEL = 341147.5496 VDWAALS = 217487.5644 EELEC = -2802937.5041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 65683.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527095.5426 EKtot = 533253.3365 EPtot = -2060348.8790 BOND = 22064.3268 ANGLE = 58805.7679 DIHED = 77432.2030 1-4 NB = 25619.6928 1-4 EEL = 341062.3163 VDWAALS = 216319.4731 EELEC = -2801652.6588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 65684.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527090.3788 EKtot = 532234.9407 EPtot = -2059325.3195 BOND = 22283.0930 ANGLE = 58366.6168 DIHED = 77171.2957 1-4 NB = 25633.3117 1-4 EEL = 341145.7064 VDWAALS = 215910.6430 EELEC = -2799835.9861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4604E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 65685.000 TEMP(K) = 347.90 PRESS = 0.0 Etot = -1527088.9309 EKtot = 532193.1104 EPtot = -2059282.0413 BOND = 22223.5396 ANGLE = 58274.8729 DIHED = 77387.6439 1-4 NB = 25644.8731 1-4 EEL = 341214.6118 VDWAALS = 218505.9469 EELEC = -2802533.5295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 65686.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527088.8148 EKtot = 532671.0060 EPtot = -2059759.8207 BOND = 21965.4165 ANGLE = 58844.9342 DIHED = 77462.0106 1-4 NB = 25683.9514 1-4 EEL = 341033.3754 VDWAALS = 217552.5616 EELEC = -2802302.0704 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 65687.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527095.3950 EKtot = 532257.8994 EPtot = -2059353.2944 BOND = 22239.2894 ANGLE = 58302.4582 DIHED = 77647.9426 1-4 NB = 25619.5801 1-4 EEL = 341139.4996 VDWAALS = 217130.6734 EELEC = -2801432.7377 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4765E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 65688.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527090.5078 EKtot = 532413.8839 EPtot = -2059504.3918 BOND = 22119.0754 ANGLE = 58577.2431 DIHED = 77424.7341 1-4 NB = 25732.5604 1-4 EEL = 341040.6231 VDWAALS = 216423.4934 EELEC = -2800822.1212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4874E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 65689.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527087.1572 EKtot = 532328.2304 EPtot = -2059415.3876 BOND = 22064.4970 ANGLE = 58342.7531 DIHED = 77391.2032 1-4 NB = 25675.6041 1-4 EEL = 341219.0924 VDWAALS = 217030.1088 EELEC = -2801138.6462 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 65690.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527086.8204 EKtot = 532787.8158 EPtot = -2059874.6361 BOND = 22165.3264 ANGLE = 58625.2721 DIHED = 77396.4394 1-4 NB = 25599.0517 1-4 EEL = 341249.5695 VDWAALS = 216499.2601 EELEC = -2801409.5553 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 65691.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527091.5714 EKtot = 532605.1094 EPtot = -2059696.6808 BOND = 21913.0195 ANGLE = 58590.1491 DIHED = 77577.0908 1-4 NB = 25674.1091 1-4 EEL = 341254.5767 VDWAALS = 217329.9659 EELEC = -2802035.5918 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 65692.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527087.0020 EKtot = 533033.1068 EPtot = -2060120.1088 BOND = 21982.1143 ANGLE = 58513.1727 DIHED = 77392.9127 1-4 NB = 25554.4083 1-4 EEL = 341484.8447 VDWAALS = 216255.4733 EELEC = -2801303.0348 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 65693.000 TEMP(K) = 348.44 PRESS = 0.0 Etot = -1527087.3452 EKtot = 533016.9278 EPtot = -2060104.2730 BOND = 22023.6433 ANGLE = 58770.1893 DIHED = 77521.0847 1-4 NB = 25740.8543 1-4 EEL = 341202.2237 VDWAALS = 218532.1793 EELEC = -2803894.4476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 65694.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527090.3548 EKtot = 532486.1486 EPtot = -2059576.5034 BOND = 22028.4554 ANGLE = 58252.1050 DIHED = 77200.7865 1-4 NB = 25725.6777 1-4 EEL = 341268.9360 VDWAALS = 217429.4905 EELEC = -2801481.9546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5022E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 65695.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527095.5080 EKtot = 533299.1282 EPtot = -2060394.6362 BOND = 22234.1277 ANGLE = 58211.0747 DIHED = 77387.6837 1-4 NB = 25543.9142 1-4 EEL = 341310.3834 VDWAALS = 218060.4325 EELEC = -2803142.2525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 65696.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527089.3980 EKtot = 532708.9575 EPtot = -2059798.3556 BOND = 22074.2405 ANGLE = 58456.5842 DIHED = 77520.6787 1-4 NB = 25799.9318 1-4 EEL = 341223.6242 VDWAALS = 216595.8876 EELEC = -2801469.3026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 65697.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527090.0918 EKtot = 533033.4732 EPtot = -2060123.5649 BOND = 22064.1002 ANGLE = 58689.3740 DIHED = 77495.5124 1-4 NB = 25631.7877 1-4 EEL = 341123.1413 VDWAALS = 217364.2883 EELEC = -2802491.7689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4707E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 65698.000 TEMP(K) = 347.77 PRESS = 0.0 Etot = -1527085.0170 EKtot = 531995.0348 EPtot = -2059080.0518 BOND = 22103.0508 ANGLE = 58503.1701 DIHED = 77493.2838 1-4 NB = 25487.1769 1-4 EEL = 341061.6034 VDWAALS = 216047.8468 EELEC = -2799776.1836 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 65699.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527091.2739 EKtot = 532820.3323 EPtot = -2059911.6062 BOND = 22065.4497 ANGLE = 58829.6778 DIHED = 77443.5077 1-4 NB = 25729.0626 1-4 EEL = 341027.4434 VDWAALS = 215953.0219 EELEC = -2800959.7693 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4921E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 65700.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527090.7116 EKtot = 532771.9733 EPtot = -2059862.6849 BOND = 21792.6731 ANGLE = 58526.5543 DIHED = 77524.8190 1-4 NB = 25744.6168 1-4 EEL = 341137.7949 VDWAALS = 217709.5356 EELEC = -2802298.6787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 65701.000 TEMP(K) = 348.56 PRESS = 0.0 Etot = -1527089.0709 EKtot = 533209.8105 EPtot = -2060298.8814 BOND = 22001.3922 ANGLE = 58713.3277 DIHED = 77305.4594 1-4 NB = 25687.7585 1-4 EEL = 341242.0651 VDWAALS = 216678.6719 EELEC = -2801927.5563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 65702.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527089.4843 EKtot = 533005.1653 EPtot = -2060094.6496 BOND = 22079.4213 ANGLE = 58303.8479 DIHED = 77632.7670 1-4 NB = 25603.2242 1-4 EEL = 341055.5248 VDWAALS = 218392.2992 EELEC = -2803161.7340 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4896E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 65703.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1527087.9205 EKtot = 533940.7454 EPtot = -2061028.6658 BOND = 21953.2263 ANGLE = 58772.2039 DIHED = 77284.7140 1-4 NB = 25645.7489 1-4 EEL = 341313.1883 VDWAALS = 218224.9986 EELEC = -2804222.7458 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 65704.000 TEMP(K) = 348.83 PRESS = 0.0 Etot = -1527095.9367 EKtot = 533614.9589 EPtot = -2060710.8956 BOND = 21950.3783 ANGLE = 58532.1163 DIHED = 77309.1783 1-4 NB = 25724.9920 1-4 EEL = 341037.0593 VDWAALS = 215456.4869 EELEC = -2800721.1068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 65705.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527094.4850 EKtot = 532808.1612 EPtot = -2059902.6462 BOND = 22114.5577 ANGLE = 58235.2781 DIHED = 77367.4919 1-4 NB = 25720.9323 1-4 EEL = 341475.6321 VDWAALS = 217198.3324 EELEC = -2802014.8706 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 65706.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527094.8327 EKtot = 532801.4153 EPtot = -2059896.2479 BOND = 22171.4437 ANGLE = 58379.7279 DIHED = 77452.3825 1-4 NB = 25653.6583 1-4 EEL = 341165.4075 VDWAALS = 215319.4763 EELEC = -2800038.3441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 65707.000 TEMP(K) = 347.91 PRESS = 0.0 Etot = -1527092.7698 EKtot = 532200.5800 EPtot = -2059293.3498 BOND = 22196.7484 ANGLE = 58565.5257 DIHED = 77366.1743 1-4 NB = 25660.7415 1-4 EEL = 340858.9945 VDWAALS = 215782.7985 EELEC = -2799724.3328 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 65708.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527088.5819 EKtot = 533000.2257 EPtot = -2060088.8076 BOND = 22154.6912 ANGLE = 58996.9566 DIHED = 77243.3461 1-4 NB = 25547.8008 1-4 EEL = 340840.6515 VDWAALS = 219749.2856 EELEC = -2804621.5395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 65709.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527088.6832 EKtot = 532689.7033 EPtot = -2059778.3866 BOND = 22226.8492 ANGLE = 58584.4438 DIHED = 77497.7968 1-4 NB = 25632.4908 1-4 EEL = 340890.2251 VDWAALS = 217471.8935 EELEC = -2802082.0857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 65710.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527089.9366 EKtot = 532849.3524 EPtot = -2059939.2890 BOND = 22170.8917 ANGLE = 58153.0887 DIHED = 77360.3831 1-4 NB = 25758.7505 1-4 EEL = 341175.7689 VDWAALS = 217515.6029 EELEC = -2802073.7746 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4503E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 65711.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527090.7373 EKtot = 532283.7346 EPtot = -2059374.4720 BOND = 22166.3602 ANGLE = 58769.1217 DIHED = 77477.8247 1-4 NB = 25663.0714 1-4 EEL = 340984.2967 VDWAALS = 216970.3844 EELEC = -2801405.5311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4516E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 65712.000 TEMP(K) = 348.23 PRESS = 0.0 Etot = -1527092.7145 EKtot = 532692.6165 EPtot = -2059785.3310 BOND = 21990.7973 ANGLE = 58668.3217 DIHED = 77474.5544 1-4 NB = 25742.5855 1-4 EEL = 340982.5450 VDWAALS = 218244.3056 EELEC = -2802888.4405 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5319E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 65713.000 TEMP(K) = 348.31 PRESS = 0.0 Etot = -1527090.3667 EKtot = 532826.3931 EPtot = -2059916.7598 BOND = 22176.5201 ANGLE = 58894.3874 DIHED = 77565.3305 1-4 NB = 25702.0213 1-4 EEL = 341232.9863 VDWAALS = 216673.7775 EELEC = -2802161.7829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4738E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 65714.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527089.2161 EKtot = 532613.6448 EPtot = -2059702.8609 BOND = 22101.1801 ANGLE = 58871.1108 DIHED = 77395.1850 1-4 NB = 25769.0029 1-4 EEL = 341089.9734 VDWAALS = 216563.1236 EELEC = -2801492.4368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 65715.000 TEMP(K) = 348.42 PRESS = 0.0 Etot = -1527095.6573 EKtot = 532983.2774 EPtot = -2060078.9347 BOND = 22105.9873 ANGLE = 58638.1081 DIHED = 77571.7090 1-4 NB = 25548.1259 1-4 EEL = 341053.5373 VDWAALS = 217651.3934 EELEC = -2802647.7958 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 65716.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527089.3852 EKtot = 533501.8800 EPtot = -2060591.2653 BOND = 22111.6862 ANGLE = 58624.7357 DIHED = 77373.8434 1-4 NB = 25689.2043 1-4 EEL = 341219.9572 VDWAALS = 216771.5336 EELEC = -2802382.2257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4822E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 65717.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527092.6028 EKtot = 532793.4951 EPtot = -2059886.0980 BOND = 22199.4441 ANGLE = 58559.7753 DIHED = 77541.6693 1-4 NB = 25616.6145 1-4 EEL = 341076.5109 VDWAALS = 217031.3915 EELEC = -2801911.5034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4863E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 65718.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527090.3772 EKtot = 533140.8606 EPtot = -2060231.2377 BOND = 22334.6571 ANGLE = 58673.6893 DIHED = 77381.4355 1-4 NB = 25744.2584 1-4 EEL = 341043.3000 VDWAALS = 217437.7919 EELEC = -2802846.3700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4728E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 65719.000 TEMP(K) = 349.01 PRESS = 0.0 Etot = -1527094.1468 EKtot = 533894.2533 EPtot = -2060988.4001 BOND = 22071.5655 ANGLE = 58588.2572 DIHED = 77572.9166 1-4 NB = 25667.5333 1-4 EEL = 341449.7747 VDWAALS = 217908.5911 EELEC = -2804247.0385 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 65720.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527082.2366 EKtot = 532039.7301 EPtot = -2059121.9667 BOND = 22108.3530 ANGLE = 58465.1387 DIHED = 77515.2920 1-4 NB = 25850.1418 1-4 EEL = 341343.9128 VDWAALS = 216130.1093 EELEC = -2800534.9144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 65721.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527087.3280 EKtot = 532536.3208 EPtot = -2059623.6488 BOND = 22229.1844 ANGLE = 58663.3412 DIHED = 77442.0097 1-4 NB = 25666.1090 1-4 EEL = 341292.5652 VDWAALS = 217537.5614 EELEC = -2802454.4198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 65722.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527085.3611 EKtot = 532970.4912 EPtot = -2060055.8523 BOND = 22090.9828 ANGLE = 59095.7524 DIHED = 77545.0904 1-4 NB = 25534.5580 1-4 EEL = 341204.0380 VDWAALS = 217443.2718 EELEC = -2802969.5457 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 65723.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1527089.1618 EKtot = 533983.8135 EPtot = -2061072.9753 BOND = 21910.2322 ANGLE = 58362.9643 DIHED = 77375.8863 1-4 NB = 25690.2564 1-4 EEL = 341444.8233 VDWAALS = 218076.8621 EELEC = -2803934.0000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4860E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 65724.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527093.8355 EKtot = 533027.2043 EPtot = -2060121.0398 BOND = 22165.9210 ANGLE = 58360.3886 DIHED = 77449.4392 1-4 NB = 25669.8865 1-4 EEL = 341140.5672 VDWAALS = 217738.9007 EELEC = -2802646.1429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 65725.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527090.6605 EKtot = 532571.2797 EPtot = -2059661.9401 BOND = 22211.5320 ANGLE = 58670.5161 DIHED = 77536.1793 1-4 NB = 25818.2604 1-4 EEL = 341235.5359 VDWAALS = 217345.8113 EELEC = -2802479.7750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 65726.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527093.7478 EKtot = 533429.1616 EPtot = -2060522.9094 BOND = 22034.6030 ANGLE = 58615.7519 DIHED = 77534.0476 1-4 NB = 25712.2788 1-4 EEL = 341142.8970 VDWAALS = 218739.6499 EELEC = -2804302.1376 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 65727.000 TEMP(K) = 348.81 PRESS = 0.0 Etot = -1527097.3716 EKtot = 533586.8708 EPtot = -2060684.2424 BOND = 22040.2705 ANGLE = 58834.9781 DIHED = 77705.7002 1-4 NB = 25765.5838 1-4 EEL = 341436.6652 VDWAALS = 218120.7781 EELEC = -2804588.2184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4508E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 65728.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527090.6472 EKtot = 532676.7274 EPtot = -2059767.3746 BOND = 22173.7255 ANGLE = 58401.7325 DIHED = 77517.0002 1-4 NB = 25750.5058 1-4 EEL = 340962.4097 VDWAALS = 216048.7889 EELEC = -2800621.5372 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4970E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 65729.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527087.5173 EKtot = 532556.9197 EPtot = -2059644.4370 BOND = 22164.4897 ANGLE = 58882.8805 DIHED = 77577.2185 1-4 NB = 25702.6967 1-4 EEL = 340964.5468 VDWAALS = 217592.1575 EELEC = -2802528.4265 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 65730.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527086.0269 EKtot = 532741.3619 EPtot = -2059827.3888 BOND = 22097.7216 ANGLE = 58718.7142 DIHED = 77567.9238 1-4 NB = 25712.5328 1-4 EEL = 341154.7091 VDWAALS = 218020.7450 EELEC = -2803099.7353 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4878E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 65731.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527082.5889 EKtot = 532742.1704 EPtot = -2059824.7592 BOND = 22265.6434 ANGLE = 58866.1375 DIHED = 77457.7306 1-4 NB = 25638.4131 1-4 EEL = 340969.3842 VDWAALS = 218227.9893 EELEC = -2803250.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4594E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 65732.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527082.7849 EKtot = 532547.4480 EPtot = -2059630.2329 BOND = 22226.1383 ANGLE = 58701.9116 DIHED = 77490.1602 1-4 NB = 25720.8683 1-4 EEL = 341355.9928 VDWAALS = 218673.5782 EELEC = -2803798.8823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4356E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 65733.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527084.6810 EKtot = 532044.4475 EPtot = -2059129.1284 BOND = 21975.4105 ANGLE = 58718.2078 DIHED = 77421.1746 1-4 NB = 25677.8727 1-4 EEL = 341330.6024 VDWAALS = 217630.1438 EELEC = -2801882.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 65734.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527084.9044 EKtot = 531818.9535 EPtot = -2058903.8579 BOND = 21935.7024 ANGLE = 58993.2312 DIHED = 77489.5052 1-4 NB = 25679.5794 1-4 EEL = 341148.5475 VDWAALS = 217678.7374 EELEC = -2801829.1610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 65735.000 TEMP(K) = 347.92 PRESS = 0.0 Etot = -1527086.3130 EKtot = 532230.8353 EPtot = -2059317.1483 BOND = 21979.0943 ANGLE = 58354.1750 DIHED = 77619.0281 1-4 NB = 25720.9698 1-4 EEL = 341354.6604 VDWAALS = 215848.0121 EELEC = -2800193.0880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4791E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 65736.000 TEMP(K) = 348.99 PRESS = 0.0 Etot = -1527089.5604 EKtot = 533863.6014 EPtot = -2060953.1617 BOND = 21917.8067 ANGLE = 58577.6638 DIHED = 77590.1861 1-4 NB = 25756.1986 1-4 EEL = 341231.9885 VDWAALS = 216884.3003 EELEC = -2802911.3057 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 65737.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1527093.2939 EKtot = 533734.0349 EPtot = -2060827.3288 BOND = 22034.1134 ANGLE = 58450.6678 DIHED = 77622.2076 1-4 NB = 25604.1420 1-4 EEL = 341065.3632 VDWAALS = 217628.6074 EELEC = -2803232.4301 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 65738.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527091.4962 EKtot = 532401.8308 EPtot = -2059493.3270 BOND = 22163.4335 ANGLE = 58349.9851 DIHED = 77415.3851 1-4 NB = 25665.1162 1-4 EEL = 341349.2325 VDWAALS = 217064.5826 EELEC = -2801501.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5144E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 65739.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527090.3530 EKtot = 532532.5548 EPtot = -2059622.9078 BOND = 22321.9148 ANGLE = 58188.0921 DIHED = 77618.0920 1-4 NB = 25522.5104 1-4 EEL = 340805.3308 VDWAALS = 217718.2551 EELEC = -2801797.1029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4493E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 65740.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527085.8523 EKtot = 532650.4973 EPtot = -2059736.3496 BOND = 21856.5170 ANGLE = 58378.2647 DIHED = 77517.5823 1-4 NB = 25734.7763 1-4 EEL = 341365.9445 VDWAALS = 217364.0095 EELEC = -2801953.4438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4524E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 65741.000 TEMP(K) = 348.59 PRESS = 0.0 Etot = -1527088.0199 EKtot = 533251.2588 EPtot = -2060339.2786 BOND = 21919.8021 ANGLE = 58226.2589 DIHED = 77340.3838 1-4 NB = 25740.6215 1-4 EEL = 341413.1816 VDWAALS = 217304.4164 EELEC = -2802283.9430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5153E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 65742.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527090.8276 EKtot = 532710.0438 EPtot = -2059800.8714 BOND = 22042.8193 ANGLE = 58284.1214 DIHED = 77522.0859 1-4 NB = 25646.1447 1-4 EEL = 341168.7443 VDWAALS = 216715.1289 EELEC = -2801179.9160 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4887E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 65743.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527088.2985 EKtot = 532965.8673 EPtot = -2060054.1658 BOND = 22053.6087 ANGLE = 58376.3215 DIHED = 77607.2391 1-4 NB = 25657.1806 1-4 EEL = 341013.4860 VDWAALS = 215891.7916 EELEC = -2800653.7932 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4839E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 65744.000 TEMP(K) = 347.71 PRESS = 0.0 Etot = -1527085.2926 EKtot = 531902.7673 EPtot = -2058988.0599 BOND = 22011.6558 ANGLE = 58095.0916 DIHED = 77545.1517 1-4 NB = 25778.3197 1-4 EEL = 341281.6681 VDWAALS = 215662.7661 EELEC = -2799362.7129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 65745.000 TEMP(K) = 348.01 PRESS = 0.0 Etot = -1527086.8721 EKtot = 532368.2788 EPtot = -2059455.1509 BOND = 22047.7865 ANGLE = 58198.3863 DIHED = 77370.4888 1-4 NB = 25722.3118 1-4 EEL = 341305.0934 VDWAALS = 216792.1371 EELEC = -2800891.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 65746.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527084.4472 EKtot = 532959.3295 EPtot = -2060043.7767 BOND = 22075.4388 ANGLE = 58501.3741 DIHED = 77416.6074 1-4 NB = 25610.1511 1-4 EEL = 341399.7036 VDWAALS = 216779.2374 EELEC = -2801826.2893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 65747.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527093.8616 EKtot = 533029.4169 EPtot = -2060123.2785 BOND = 22199.6735 ANGLE = 58121.7576 DIHED = 77332.0474 1-4 NB = 25740.3782 1-4 EEL = 341245.8344 VDWAALS = 216874.6117 EELEC = -2801637.5813 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 65748.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527090.2449 EKtot = 532336.7089 EPtot = -2059426.9538 BOND = 22146.7240 ANGLE = 58403.2123 DIHED = 77522.4333 1-4 NB = 25543.7387 1-4 EEL = 340965.7927 VDWAALS = 215473.1836 EELEC = -2799482.0384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 65749.000 TEMP(K) = 348.70 PRESS = 0.0 Etot = -1527089.3464 EKtot = 533413.0533 EPtot = -2060502.3996 BOND = 21911.1918 ANGLE = 58463.8382 DIHED = 77560.2835 1-4 NB = 25620.8243 1-4 EEL = 341276.8186 VDWAALS = 216563.5871 EELEC = -2801898.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5295E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 65750.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527089.4777 EKtot = 533040.7548 EPtot = -2060130.2324 BOND = 21978.2867 ANGLE = 58676.6106 DIHED = 77349.7898 1-4 NB = 25750.9913 1-4 EEL = 341216.1027 VDWAALS = 216690.6848 EELEC = -2801792.6983 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 65751.000 TEMP(K) = 347.75 PRESS = 0.0 Etot = -1527082.0099 EKtot = 531969.8096 EPtot = -2059051.8195 BOND = 22116.7149 ANGLE = 58470.7108 DIHED = 77364.2402 1-4 NB = 25681.1194 1-4 EEL = 341165.2215 VDWAALS = 216939.1979 EELEC = -2800789.0243 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 65752.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527086.1991 EKtot = 532922.2860 EPtot = -2060008.4851 BOND = 21937.8599 ANGLE = 58555.8848 DIHED = 77332.9941 1-4 NB = 25600.0890 1-4 EEL = 341093.0397 VDWAALS = 215891.3233 EELEC = -2800419.6758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 65753.000 TEMP(K) = 347.96 PRESS = 0.0 Etot = -1527086.1559 EKtot = 532287.7326 EPtot = -2059373.8885 BOND = 21999.7422 ANGLE = 58380.1529 DIHED = 77406.3770 1-4 NB = 25765.3134 1-4 EEL = 341352.4664 VDWAALS = 216687.8646 EELEC = -2800965.8051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 65754.000 TEMP(K) = 349.04 PRESS = 0.0 Etot = -1527087.1517 EKtot = 533941.7757 EPtot = -2061028.9273 BOND = 21932.6097 ANGLE = 58385.6814 DIHED = 77297.8315 1-4 NB = 25644.1933 1-4 EEL = 341256.6499 VDWAALS = 216838.8725 EELEC = -2802384.7655 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 65755.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527089.8497 EKtot = 532468.8962 EPtot = -2059558.7458 BOND = 22023.9625 ANGLE = 58514.7389 DIHED = 77609.0030 1-4 NB = 25677.8734 1-4 EEL = 341131.0643 VDWAALS = 217943.7538 EELEC = -2802459.1418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4727E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 65756.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527094.0146 EKtot = 532676.6992 EPtot = -2059770.7139 BOND = 21888.2309 ANGLE = 58575.1290 DIHED = 77423.0200 1-4 NB = 25696.0022 1-4 EEL = 341366.1546 VDWAALS = 217221.3195 EELEC = -2801940.5700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 65757.000 TEMP(K) = 349.19 PRESS = 0.0 Etot = -1527095.6299 EKtot = 534170.5070 EPtot = -2061266.1369 BOND = 22136.4278 ANGLE = 58608.9053 DIHED = 77483.7875 1-4 NB = 25679.9617 1-4 EEL = 341476.7664 VDWAALS = 218401.8357 EELEC = -2805053.8212 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4695E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 65758.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527092.6237 EKtot = 533077.5742 EPtot = -2060170.1980 BOND = 22064.2487 ANGLE = 58466.9523 DIHED = 77439.8556 1-4 NB = 25779.7580 1-4 EEL = 341176.7778 VDWAALS = 217502.9835 EELEC = -2802600.7739 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 65759.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527084.3081 EKtot = 532254.3460 EPtot = -2059338.6541 BOND = 22157.1608 ANGLE = 58701.0253 DIHED = 77361.0722 1-4 NB = 25727.5511 1-4 EEL = 341397.0129 VDWAALS = 216821.3395 EELEC = -2801503.8158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5107E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 65760.000 TEMP(K) = 347.94 PRESS = 0.0 Etot = -1527091.1341 EKtot = 532260.5544 EPtot = -2059351.6885 BOND = 22079.4580 ANGLE = 58805.2880 DIHED = 77553.7702 1-4 NB = 25654.7231 1-4 EEL = 341280.1272 VDWAALS = 216790.7104 EELEC = -2801515.7653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4906E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 65761.000 TEMP(K) = 347.99 PRESS = 0.0 Etot = -1527086.3764 EKtot = 532327.3049 EPtot = -2059413.6813 BOND = 22065.3240 ANGLE = 58881.4577 DIHED = 77566.4680 1-4 NB = 25765.8712 1-4 EEL = 341392.0476 VDWAALS = 217268.4826 EELEC = -2802353.3324 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4908E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 65762.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527092.8956 EKtot = 533525.0386 EPtot = -2060617.9342 BOND = 22169.6367 ANGLE = 58227.0396 DIHED = 77523.0059 1-4 NB = 25729.8969 1-4 EEL = 341520.7210 VDWAALS = 216722.8657 EELEC = -2802511.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 65763.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527089.6394 EKtot = 533483.7676 EPtot = -2060573.4069 BOND = 22169.3163 ANGLE = 58723.2122 DIHED = 77432.1515 1-4 NB = 25625.3894 1-4 EEL = 341164.7223 VDWAALS = 218151.8212 EELEC = -2803840.0198 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) = 65764.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527093.3963 EKtot = 533048.8722 EPtot = -2060142.2685 BOND = 22000.3395 ANGLE = 58471.9141 DIHED = 77428.7449 1-4 NB = 25685.2433 1-4 EEL = 341355.0472 VDWAALS = 216423.3857 EELEC = -2801506.9432 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 65765.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527084.9349 EKtot = 532126.5777 EPtot = -2059211.5126 BOND = 21885.1757 ANGLE = 58595.8718 DIHED = 77395.9468 1-4 NB = 25740.7994 1-4 EEL = 341153.6143 VDWAALS = 217159.8521 EELEC = -2801142.7727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4930E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 65766.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527085.1296 EKtot = 532905.3869 EPtot = -2059990.5166 BOND = 22059.7356 ANGLE = 58566.0266 DIHED = 77415.9858 1-4 NB = 25632.0150 1-4 EEL = 341239.4477 VDWAALS = 216221.1904 EELEC = -2801124.9177 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 65767.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527090.3276 EKtot = 532309.5264 EPtot = -2059399.8540 BOND = 21973.3927 ANGLE = 58630.3735 DIHED = 77386.6450 1-4 NB = 25647.7061 1-4 EEL = 341114.7090 VDWAALS = 215570.0143 EELEC = -2799722.6946 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 65768.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527092.2710 EKtot = 533476.0275 EPtot = -2060568.2986 BOND = 21991.4194 ANGLE = 58445.2876 DIHED = 77229.1257 1-4 NB = 25707.6592 1-4 EEL = 341298.3945 VDWAALS = 217203.3322 EELEC = -2802443.5173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 65769.000 TEMP(K) = 347.80 PRESS = 0.0 Etot = -1527087.5804 EKtot = 532046.0960 EPtot = -2059133.6764 BOND = 22308.4966 ANGLE = 58296.5709 DIHED = 77473.9219 1-4 NB = 25657.6310 1-4 EEL = 341400.4588 VDWAALS = 217399.0573 EELEC = -2801669.8128 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5069E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 65770.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527089.7767 EKtot = 532427.0737 EPtot = -2059516.8504 BOND = 22261.6719 ANGLE = 58451.3802 DIHED = 77521.3082 1-4 NB = 25654.3080 1-4 EEL = 341219.4578 VDWAALS = 217435.1856 EELEC = -2802060.1623 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4857E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 65771.000 TEMP(K) = 348.09 PRESS = 0.0 Etot = -1527088.5441 EKtot = 532489.2576 EPtot = -2059577.8016 BOND = 22124.7022 ANGLE = 58499.6847 DIHED = 77568.1057 1-4 NB = 25634.5790 1-4 EEL = 341589.9106 VDWAALS = 216616.8418 EELEC = -2801611.6257 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 65772.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527093.1532 EKtot = 533184.7151 EPtot = -2060277.8683 BOND = 22295.0681 ANGLE = 58536.7083 DIHED = 77423.3258 1-4 NB = 25624.6022 1-4 EEL = 341114.2254 VDWAALS = 217321.0912 EELEC = -2802592.8893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 65773.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527088.4204 EKtot = 532677.5062 EPtot = -2059765.9266 BOND = 22137.6731 ANGLE = 58593.0934 DIHED = 77386.6518 1-4 NB = 25596.1163 1-4 EEL = 341056.2362 VDWAALS = 216799.6323 EELEC = -2801335.3297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 65774.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527085.5272 EKtot = 532857.0808 EPtot = -2059942.6080 BOND = 22264.9761 ANGLE = 58633.0521 DIHED = 77435.7084 1-4 NB = 25753.9001 1-4 EEL = 341378.1877 VDWAALS = 217898.5849 EELEC = -2803307.0173 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5016E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 65775.000 TEMP(K) = 348.62 PRESS = 0.0 Etot = -1527096.4962 EKtot = 533293.7866 EPtot = -2060390.2828 BOND = 22003.3853 ANGLE = 58503.7654 DIHED = 77481.9820 1-4 NB = 25734.2582 1-4 EEL = 341284.5348 VDWAALS = 217159.9297 EELEC = -2802558.1382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5086E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 65776.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527085.6381 EKtot = 533054.2573 EPtot = -2060139.8954 BOND = 22016.3921 ANGLE = 58742.0853 DIHED = 77464.9970 1-4 NB = 25622.0375 1-4 EEL = 341293.2424 VDWAALS = 217979.5885 EELEC = -2803258.2382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 65777.000 TEMP(K) = 347.95 PRESS = 0.0 Etot = -1527090.4407 EKtot = 532276.8251 EPtot = -2059367.2658 BOND = 22040.2821 ANGLE = 58648.3298 DIHED = 77484.2621 1-4 NB = 25644.5854 1-4 EEL = 341109.3494 VDWAALS = 216194.6057 EELEC = -2800488.6803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 65778.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527088.6715 EKtot = 531824.8781 EPtot = -2058913.5496 BOND = 22201.0026 ANGLE = 58475.2054 DIHED = 77461.9563 1-4 NB = 25615.6136 1-4 EEL = 341156.3568 VDWAALS = 215368.9735 EELEC = -2799192.6579 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4668E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 65779.000 TEMP(K) = 348.60 PRESS = 0.0 Etot = -1527087.9962 EKtot = 533263.1748 EPtot = -2060351.1710 BOND = 22011.2311 ANGLE = 58345.7947 DIHED = 77444.7508 1-4 NB = 25610.4440 1-4 EEL = 341120.2260 VDWAALS = 217198.3219 EELEC = -2802081.9395 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 65780.000 TEMP(K) = 347.82 PRESS = 0.0 Etot = -1527090.1986 EKtot = 532069.0719 EPtot = -2059159.2705 BOND = 21808.2491 ANGLE = 59035.9335 DIHED = 77483.2825 1-4 NB = 25653.2222 1-4 EEL = 341342.6346 VDWAALS = 216433.8800 EELEC = -2800916.4726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 65781.000 TEMP(K) = 348.53 PRESS = 0.0 Etot = -1527088.1959 EKtot = 533150.3427 EPtot = -2060238.5385 BOND = 21912.8865 ANGLE = 58537.3712 DIHED = 77516.8202 1-4 NB = 25840.0760 1-4 EEL = 341067.7414 VDWAALS = 216628.1855 EELEC = -2801741.6193 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 65782.000 TEMP(K) = 348.13 PRESS = 0.0 Etot = -1527087.2813 EKtot = 532546.1772 EPtot = -2059633.4586 BOND = 22175.5722 ANGLE = 58461.6780 DIHED = 77562.5742 1-4 NB = 25712.1464 1-4 EEL = 341145.1770 VDWAALS = 217118.6495 EELEC = -2801809.2559 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5057E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 65783.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527088.5576 EKtot = 533573.4094 EPtot = -2060661.9671 BOND = 21930.0331 ANGLE = 58843.9436 DIHED = 77573.2988 1-4 NB = 25686.8341 1-4 EEL = 341202.6131 VDWAALS = 217747.1506 EELEC = -2803645.8403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4823E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 65784.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527090.0414 EKtot = 532869.2131 EPtot = -2059959.2544 BOND = 22194.1103 ANGLE = 58521.1334 DIHED = 77394.6100 1-4 NB = 25685.2932 1-4 EEL = 341440.4953 VDWAALS = 217953.2470 EELEC = -2803148.1438 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 65785.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527084.7828 EKtot = 532448.0130 EPtot = -2059532.7959 BOND = 22174.8512 ANGLE = 58558.0613 DIHED = 77461.1762 1-4 NB = 25640.7321 1-4 EEL = 341249.8352 VDWAALS = 217565.4406 EELEC = -2802182.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 65786.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527093.5256 EKtot = 533107.6420 EPtot = -2060201.1677 BOND = 22102.7100 ANGLE = 58474.4165 DIHED = 77486.9836 1-4 NB = 25596.9983 1-4 EEL = 341143.6148 VDWAALS = 217135.5605 EELEC = -2802141.4514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5047E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 65787.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527094.5178 EKtot = 533193.1717 EPtot = -2060287.6895 BOND = 21932.9589 ANGLE = 58534.5063 DIHED = 77455.9918 1-4 NB = 25724.7078 1-4 EEL = 341284.6254 VDWAALS = 218041.2649 EELEC = -2803261.7446 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 65788.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527088.4789 EKtot = 532811.6306 EPtot = -2059900.1095 BOND = 21963.6583 ANGLE = 58661.9552 DIHED = 77651.1483 1-4 NB = 25690.8106 1-4 EEL = 341376.2931 VDWAALS = 216468.3919 EELEC = -2801712.3669 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 65789.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527096.8718 EKtot = 533332.4346 EPtot = -2060429.3064 BOND = 22064.1220 ANGLE = 58358.4402 DIHED = 77488.1971 1-4 NB = 25648.1160 1-4 EEL = 341270.4601 VDWAALS = 217676.1377 EELEC = -2802934.7796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 65790.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527088.3497 EKtot = 533406.9609 EPtot = -2060495.3107 BOND = 22104.8738 ANGLE = 58412.8232 DIHED = 77549.2871 1-4 NB = 25724.8527 1-4 EEL = 341204.0249 VDWAALS = 217434.8768 EELEC = -2802926.0492 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 65791.000 TEMP(K) = 348.05 PRESS = 0.0 Etot = -1527085.3475 EKtot = 532417.1091 EPtot = -2059502.4566 BOND = 22113.1536 ANGLE = 58730.9541 DIHED = 77437.6021 1-4 NB = 25645.5259 1-4 EEL = 341235.9104 VDWAALS = 216586.0947 EELEC = -2801251.6973 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4909E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 65792.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527092.7569 EKtot = 533502.3437 EPtot = -2060595.1007 BOND = 21844.5382 ANGLE = 58294.4132 DIHED = 77423.4132 1-4 NB = 25769.3290 1-4 EEL = 341300.8502 VDWAALS = 216108.4923 EELEC = -2801336.1367 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4897E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 65793.000 TEMP(K) = 348.36 PRESS = 0.0 Etot = -1527082.1861 EKtot = 532893.7995 EPtot = -2059975.9856 BOND = 21949.8846 ANGLE = 58494.2622 DIHED = 77493.6216 1-4 NB = 25651.7717 1-4 EEL = 341164.3280 VDWAALS = 216383.2688 EELEC = -2801113.1226 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 65794.000 TEMP(K) = 348.30 PRESS = 0.0 Etot = -1527079.8527 EKtot = 532801.2081 EPtot = -2059881.0608 BOND = 22096.6302 ANGLE = 58578.5646 DIHED = 77427.9699 1-4 NB = 25557.1097 1-4 EEL = 341461.6460 VDWAALS = 217666.3986 EELEC = -2802669.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 65795.000 TEMP(K) = 348.18 PRESS = 0.0 Etot = -1527077.7327 EKtot = 532622.3857 EPtot = -2059700.1184 BOND = 22177.0700 ANGLE = 58391.9525 DIHED = 77506.4299 1-4 NB = 25648.4577 1-4 EEL = 341150.4535 VDWAALS = 217740.5980 EELEC = -2802315.0800 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 65796.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527087.0280 EKtot = 532638.0083 EPtot = -2059725.0363 BOND = 22079.2466 ANGLE = 58519.9431 DIHED = 77468.5889 1-4 NB = 25576.7325 1-4 EEL = 341321.3608 VDWAALS = 216191.1426 EELEC = -2800882.0507 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 65797.000 TEMP(K) = 348.02 PRESS = 0.0 Etot = -1527087.2117 EKtot = 532369.7350 EPtot = -2059456.9467 BOND = 22155.7043 ANGLE = 58745.2252 DIHED = 77570.9639 1-4 NB = 25634.5916 1-4 EEL = 341283.4667 VDWAALS = 217043.7183 EELEC = -2801890.6168 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 65798.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527085.4607 EKtot = 532723.1929 EPtot = -2059808.6535 BOND = 22041.0811 ANGLE = 58558.5330 DIHED = 77335.2400 1-4 NB = 25606.9594 1-4 EEL = 341387.8685 VDWAALS = 217892.4712 EELEC = -2802630.8068 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 65799.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527082.4256 EKtot = 532413.5183 EPtot = -2059495.9439 BOND = 22095.2716 ANGLE = 58588.5890 DIHED = 77479.5756 1-4 NB = 25759.3360 1-4 EEL = 341380.2281 VDWAALS = 217393.6427 EELEC = -2802192.5868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 65800.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527089.7795 EKtot = 532642.1039 EPtot = -2059731.8835 BOND = 21866.6315 ANGLE = 58281.5936 DIHED = 77356.5053 1-4 NB = 25610.0269 1-4 EEL = 341233.2256 VDWAALS = 217160.9440 EELEC = -2801240.8103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4944E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 65801.000 TEMP(K) = 348.93 PRESS = 0.0 Etot = -1527092.6670 EKtot = 533773.8256 EPtot = -2060866.4925 BOND = 21973.8211 ANGLE = 58401.9121 DIHED = 77355.2259 1-4 NB = 25726.6082 1-4 EEL = 341306.6261 VDWAALS = 217528.7692 EELEC = -2803159.4552 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 65802.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527093.6386 EKtot = 532935.5553 EPtot = -2060029.1939 BOND = 22020.4532 ANGLE = 58452.4410 DIHED = 77342.2952 1-4 NB = 25520.8216 1-4 EEL = 341058.3571 VDWAALS = 216557.8265 EELEC = -2800981.3885 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 65803.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527094.1909 EKtot = 532467.2923 EPtot = -2059561.4832 BOND = 21974.4103 ANGLE = 58336.8787 DIHED = 77496.2360 1-4 NB = 25656.0635 1-4 EEL = 341196.0733 VDWAALS = 216880.0125 EELEC = -2801101.1575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4806E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 65804.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527086.9168 EKtot = 532770.8141 EPtot = -2059857.7309 BOND = 22041.5665 ANGLE = 58643.5550 DIHED = 77421.8993 1-4 NB = 25625.8387 1-4 EEL = 340894.7366 VDWAALS = 216231.9682 EELEC = -2800717.2952 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 65805.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527091.7601 EKtot = 533406.8244 EPtot = -2060498.5845 BOND = 21919.6638 ANGLE = 58233.3781 DIHED = 77493.1620 1-4 NB = 25602.4400 1-4 EEL = 341263.7504 VDWAALS = 217075.7978 EELEC = -2802086.7766 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4637E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 65806.000 TEMP(K) = 348.89 PRESS = 0.0 Etot = -1527088.3999 EKtot = 533712.8630 EPtot = -2060801.2629 BOND = 22228.8958 ANGLE = 58710.1543 DIHED = 77510.5243 1-4 NB = 25613.3125 1-4 EEL = 341083.0334 VDWAALS = 217175.9835 EELEC = -2803123.1667 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4547E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 65807.000 TEMP(K) = 348.45 PRESS = 0.0 Etot = -1527090.1316 EKtot = 533032.5577 EPtot = -2060122.6892 BOND = 21967.2673 ANGLE = 58697.3747 DIHED = 77604.8116 1-4 NB = 25730.3352 1-4 EEL = 341369.2809 VDWAALS = 216588.9375 EELEC = -2802080.6965 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 65808.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527086.6261 EKtot = 532842.2317 EPtot = -2059928.8578 BOND = 22136.6700 ANGLE = 58628.3153 DIHED = 77341.1664 1-4 NB = 25453.2294 1-4 EEL = 340964.6711 VDWAALS = 217473.5491 EELEC = -2801926.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 65809.000 TEMP(K) = 348.32 PRESS = 0.0 Etot = -1527082.8885 EKtot = 532828.5835 EPtot = -2059911.4720 BOND = 21897.9329 ANGLE = 58885.7294 DIHED = 77581.4798 1-4 NB = 25579.5179 1-4 EEL = 341127.5442 VDWAALS = 217287.6673 EELEC = -2802271.3435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 65810.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527088.8002 EKtot = 532953.3877 EPtot = -2060042.1879 BOND = 21972.4795 ANGLE = 58651.7673 DIHED = 77355.7717 1-4 NB = 25652.4673 1-4 EEL = 340926.7738 VDWAALS = 217527.1306 EELEC = -2802128.5782 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 65811.000 TEMP(K) = 347.83 PRESS = 0.0 Etot = -1527085.9435 EKtot = 532084.3732 EPtot = -2059170.3168 BOND = 22108.8113 ANGLE = 58440.8559 DIHED = 77616.7336 1-4 NB = 25761.9556 1-4 EEL = 341151.6411 VDWAALS = 216063.4631 EELEC = -2800313.7775 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4786E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 65812.000 TEMP(K) = 348.27 PRESS = 0.0 Etot = -1527084.2674 EKtot = 532752.4318 EPtot = -2059836.6992 BOND = 22258.8988 ANGLE = 58597.0313 DIHED = 77422.7096 1-4 NB = 25497.0006 1-4 EEL = 340984.7912 VDWAALS = 216490.8559 EELEC = -2801087.9864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 65813.000 TEMP(K) = 348.77 PRESS = 0.0 Etot = -1527092.0393 EKtot = 533521.4131 EPtot = -2060613.4524 BOND = 22116.6883 ANGLE = 58257.9759 DIHED = 77638.6557 1-4 NB = 25627.3669 1-4 EEL = 341225.8112 VDWAALS = 218375.5715 EELEC = -2803855.5219 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4654E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 65814.000 TEMP(K) = 348.52 PRESS = 0.0 Etot = -1527086.8271 EKtot = 533137.8813 EPtot = -2060224.7084 BOND = 21976.2717 ANGLE = 58541.5891 DIHED = 77356.9543 1-4 NB = 25628.1876 1-4 EEL = 341227.3947 VDWAALS = 217212.2739 EELEC = -2802167.3798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 65815.000 TEMP(K) = 347.88 PRESS = 0.0 Etot = -1527087.9880 EKtot = 532157.8197 EPtot = -2059245.8077 BOND = 21993.1981 ANGLE = 58380.7103 DIHED = 77315.7680 1-4 NB = 25713.1435 1-4 EEL = 341206.9860 VDWAALS = 216709.6732 EELEC = -2800565.2867 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4332E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 65816.000 TEMP(K) = 348.49 PRESS = 0.0 Etot = -1527082.9211 EKtot = 533099.8469 EPtot = -2060182.7680 BOND = 22068.2150 ANGLE = 58370.7264 DIHED = 77272.5374 1-4 NB = 25668.7260 1-4 EEL = 341360.6336 VDWAALS = 216456.8536 EELEC = -2801380.4600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4851E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 65817.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527092.3995 EKtot = 533231.7881 EPtot = -2060324.1876 BOND = 22139.9189 ANGLE = 58378.7745 DIHED = 77526.7206 1-4 NB = 25641.1173 1-4 EEL = 340940.8676 VDWAALS = 217674.4674 EELEC = -2802626.0539 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 65818.000 TEMP(K) = 348.16 PRESS = 0.0 Etot = -1527088.1555 EKtot = 532583.1294 EPtot = -2059671.2849 BOND = 22180.9425 ANGLE = 58301.9685 DIHED = 77351.4147 1-4 NB = 25763.3921 1-4 EEL = 341059.4036 VDWAALS = 217303.2613 EELEC = -2801631.6676 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 65819.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527090.8841 EKtot = 532310.9667 EPtot = -2059401.8508 BOND = 22028.6486 ANGLE = 58414.1737 DIHED = 77341.0045 1-4 NB = 25628.3096 1-4 EEL = 341163.6833 VDWAALS = 218432.5183 EELEC = -2802410.1888 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4544E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 65820.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527090.2346 EKtot = 533104.0460 EPtot = -2060194.2806 BOND = 22118.3665 ANGLE = 58343.0794 DIHED = 77522.6586 1-4 NB = 25639.2566 1-4 EEL = 341250.3226 VDWAALS = 218552.4191 EELEC = -2803620.3834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4894E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 65821.000 TEMP(K) = 348.51 PRESS = 0.0 Etot = -1527090.6659 EKtot = 533120.3273 EPtot = -2060210.9931 BOND = 21868.7324 ANGLE = 58454.8965 DIHED = 77564.0052 1-4 NB = 25588.2374 1-4 EEL = 341165.4693 VDWAALS = 217492.5106 EELEC = -2802344.8445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4375E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 65822.000 TEMP(K) = 348.15 PRESS = 0.0 Etot = -1527084.8418 EKtot = 532570.1915 EPtot = -2059655.0333 BOND = 21993.5571 ANGLE = 58755.2305 DIHED = 77501.0991 1-4 NB = 25703.0037 1-4 EEL = 340946.8781 VDWAALS = 217616.4510 EELEC = -2802171.2528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4818E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 65823.000 TEMP(K) = 348.11 PRESS = 0.0 Etot = -1527084.6134 EKtot = 532507.9504 EPtot = -2059592.5639 BOND = 22199.7511 ANGLE = 58274.4828 DIHED = 77462.0544 1-4 NB = 25580.4619 1-4 EEL = 341055.2535 VDWAALS = 217261.9402 EELEC = -2801426.5077 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 65824.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527089.9183 EKtot = 532964.3409 EPtot = -2060054.2591 BOND = 22052.2135 ANGLE = 58416.8553 DIHED = 77514.4045 1-4 NB = 25632.9914 1-4 EEL = 340972.3206 VDWAALS = 216524.7907 EELEC = -2801167.8351 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5052E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 65825.000 TEMP(K) = 348.41 PRESS = 0.0 Etot = -1527089.8894 EKtot = 532968.1444 EPtot = -2060058.0338 BOND = 22145.5418 ANGLE = 58593.0458 DIHED = 77485.0539 1-4 NB = 25638.1749 1-4 EEL = 341194.9506 VDWAALS = 218777.7136 EELEC = -2803892.5144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5154E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 65826.000 TEMP(K) = 348.21 PRESS = 0.0 Etot = -1527086.7802 EKtot = 532663.9163 EPtot = -2059750.6965 BOND = 22228.5967 ANGLE = 58522.8689 DIHED = 77526.9495 1-4 NB = 25593.3065 1-4 EEL = 341213.6462 VDWAALS = 216647.5887 EELEC = -2801483.6530 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4507E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 65827.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527090.0010 EKtot = 532862.6038 EPtot = -2059952.6048 BOND = 21973.0121 ANGLE = 58142.5840 DIHED = 77646.9347 1-4 NB = 25701.1259 1-4 EEL = 341243.3363 VDWAALS = 217247.6485 EELEC = -2801907.2464 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 65828.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527095.4365 EKtot = 533394.9222 EPtot = -2060490.3587 BOND = 22182.3287 ANGLE = 58126.8871 DIHED = 77534.9146 1-4 NB = 25662.4104 1-4 EEL = 341319.1688 VDWAALS = 218356.4806 EELEC = -2803672.5488 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4566E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 65829.000 TEMP(K) = 348.58 PRESS = 0.0 Etot = -1527088.4391 EKtot = 533229.0987 EPtot = -2060317.5379 BOND = 22037.7143 ANGLE = 58597.8533 DIHED = 77623.1582 1-4 NB = 25649.9266 1-4 EEL = 341479.1607 VDWAALS = 217626.9525 EELEC = -2803332.3034 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 65830.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527091.1076 EKtot = 532909.9867 EPtot = -2060001.0942 BOND = 22145.3997 ANGLE = 58510.5069 DIHED = 77587.6724 1-4 NB = 25748.1113 1-4 EEL = 341107.4787 VDWAALS = 217349.5485 EELEC = -2802449.8117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 65831.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527090.9611 EKtot = 532708.3139 EPtot = -2059799.2750 BOND = 21989.3830 ANGLE = 58692.6115 DIHED = 77499.3691 1-4 NB = 25630.0150 1-4 EEL = 341086.4280 VDWAALS = 216837.5545 EELEC = -2801534.6362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4497E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 65832.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527087.5482 EKtot = 532721.4536 EPtot = -2059809.0018 BOND = 22061.3267 ANGLE = 58889.3833 DIHED = 77483.3102 1-4 NB = 25715.6296 1-4 EEL = 341192.7086 VDWAALS = 218229.2834 EELEC = -2803380.6436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 65833.000 TEMP(K) = 348.46 PRESS = 0.0 Etot = -1527090.0477 EKtot = 533048.9660 EPtot = -2060139.0137 BOND = 22029.7884 ANGLE = 58743.2355 DIHED = 77580.9785 1-4 NB = 25667.8889 1-4 EEL = 341383.8408 VDWAALS = 217116.5972 EELEC = -2802661.3428 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4359E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 65834.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527097.7942 EKtot = 532655.7728 EPtot = -2059753.5670 BOND = 22240.8337 ANGLE = 58455.0197 DIHED = 77427.9086 1-4 NB = 25695.6765 1-4 EEL = 341176.5146 VDWAALS = 216501.8805 EELEC = -2801251.4006 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4846E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 65835.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527094.0753 EKtot = 533004.8552 EPtot = -2060098.9305 BOND = 22209.4295 ANGLE = 58589.4027 DIHED = 77440.1974 1-4 NB = 25750.8432 1-4 EEL = 341049.2736 VDWAALS = 216626.5982 EELEC = -2801764.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5058E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 65836.000 TEMP(K) = 347.93 PRESS = 0.0 Etot = -1527091.8681 EKtot = 532233.0744 EPtot = -2059324.9425 BOND = 22305.5289 ANGLE = 58630.5882 DIHED = 77524.0753 1-4 NB = 25680.6676 1-4 EEL = 341199.9635 VDWAALS = 216026.7055 EELEC = -2800692.4715 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4784E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 65837.000 TEMP(K) = 347.97 PRESS = 0.0 Etot = -1527085.9215 EKtot = 532304.9191 EPtot = -2059390.8406 BOND = 22042.8167 ANGLE = 58948.2940 DIHED = 77688.2639 1-4 NB = 25624.3174 1-4 EEL = 340967.3920 VDWAALS = 217077.1805 EELEC = -2801739.1051 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4958E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 65838.000 TEMP(K) = 349.07 PRESS = 0.0 Etot = -1527089.1608 EKtot = 533987.3830 EPtot = -2061076.5438 BOND = 22103.2393 ANGLE = 58787.1133 DIHED = 77665.3319 1-4 NB = 25686.8459 1-4 EEL = 341136.2880 VDWAALS = 217947.6864 EELEC = -2804403.0486 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 65839.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527092.6458 EKtot = 532633.9297 EPtot = -2059726.5755 BOND = 21999.0233 ANGLE = 58739.3924 DIHED = 77564.5411 1-4 NB = 25699.0171 1-4 EEL = 341083.8039 VDWAALS = 218282.6445 EELEC = -2803094.9978 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4832E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 65840.000 TEMP(K) = 347.86 PRESS = 0.0 Etot = -1527091.1688 EKtot = 532126.0738 EPtot = -2059217.2426 BOND = 21881.6109 ANGLE = 59129.6207 DIHED = 77405.9868 1-4 NB = 25702.6403 1-4 EEL = 341126.3459 VDWAALS = 217036.0277 EELEC = -2801499.4748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4950E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 65841.000 TEMP(K) = 348.29 PRESS = 0.0 Etot = -1527088.7235 EKtot = 532789.6536 EPtot = -2059878.3771 BOND = 22085.1672 ANGLE = 58906.4177 DIHED = 77437.6862 1-4 NB = 25744.3988 1-4 EEL = 340944.3389 VDWAALS = 217903.9712 EELEC = -2802900.3571 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 65842.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527083.3413 EKtot = 532466.1760 EPtot = -2059549.5173 BOND = 22252.8954 ANGLE = 58698.8150 DIHED = 77550.4117 1-4 NB = 25569.2373 1-4 EEL = 341048.1508 VDWAALS = 216853.7521 EELEC = -2801522.7797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5218E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 65843.000 TEMP(K) = 348.91 PRESS = 0.0 Etot = -1527087.2174 EKtot = 533738.7471 EPtot = -2060825.9645 BOND = 22003.7909 ANGLE = 58617.4134 DIHED = 77729.5841 1-4 NB = 25721.1182 1-4 EEL = 341357.5482 VDWAALS = 216704.5493 EELEC = -2802959.9686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5008E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 65844.000 TEMP(K) = 348.76 PRESS = 0.0 Etot = -1527088.4564 EKtot = 533512.4503 EPtot = -2060600.9067 BOND = 22209.2356 ANGLE = 58752.0300 DIHED = 77595.6214 1-4 NB = 25632.0462 1-4 EEL = 340876.5164 VDWAALS = 217439.7050 EELEC = -2803106.0613 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 65845.000 TEMP(K) = 348.24 PRESS = 0.0 Etot = -1527084.9357 EKtot = 532707.9113 EPtot = -2059792.8470 BOND = 22273.7237 ANGLE = 58605.6829 DIHED = 77492.3514 1-4 NB = 25594.1399 1-4 EEL = 340910.8714 VDWAALS = 218155.8873 EELEC = -2802825.5037 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 65846.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527093.3886 EKtot = 533009.7816 EPtot = -2060103.1702 BOND = 21935.1598 ANGLE = 58676.5599 DIHED = 77544.4918 1-4 NB = 25669.8301 1-4 EEL = 341022.0464 VDWAALS = 218157.1012 EELEC = -2803108.3594 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4608E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 65847.000 TEMP(K) = 348.17 PRESS = 0.0 Etot = -1527086.1098 EKtot = 532613.2973 EPtot = -2059699.4070 BOND = 22030.0049 ANGLE = 58335.0013 DIHED = 77714.9424 1-4 NB = 25658.9174 1-4 EEL = 341133.1491 VDWAALS = 218322.2787 EELEC = -2802893.7008 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4675E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 65848.000 TEMP(K) = 348.50 PRESS = 0.0 Etot = -1527087.5126 EKtot = 533110.7566 EPtot = -2060198.2692 BOND = 21996.5342 ANGLE = 58356.1794 DIHED = 77513.1223 1-4 NB = 25760.6957 1-4 EEL = 341080.7978 VDWAALS = 216212.0983 EELEC = -2801117.6969 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4828E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 65849.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527085.4440 EKtot = 532870.6910 EPtot = -2059956.1350 BOND = 22163.7706 ANGLE = 58665.3931 DIHED = 77457.4492 1-4 NB = 25779.8071 1-4 EEL = 341107.4582 VDWAALS = 216152.4129 EELEC = -2801282.4259 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4850E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 65850.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527084.3812 EKtot = 532878.8747 EPtot = -2059963.2559 BOND = 22134.2810 ANGLE = 58720.9264 DIHED = 77322.9054 1-4 NB = 25726.3762 1-4 EEL = 341197.4510 VDWAALS = 217897.5737 EELEC = -2802962.7698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 65851.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527083.8024 EKtot = 532316.7877 EPtot = -2059400.5902 BOND = 21907.0732 ANGLE = 58786.0744 DIHED = 77297.1425 1-4 NB = 25603.3827 1-4 EEL = 341029.8022 VDWAALS = 217287.8175 EELEC = -2801311.8828 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) = 65852.000 TEMP(K) = 348.75 PRESS = 0.0 Etot = -1527082.9134 EKtot = 533486.1758 EPtot = -2060569.0893 BOND = 22179.6856 ANGLE = 58839.3516 DIHED = 77393.3793 1-4 NB = 25731.2628 1-4 EEL = 340981.2597 VDWAALS = 216726.0789 EELEC = -2802420.1071 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 65853.000 TEMP(K) = 348.10 PRESS = 0.0 Etot = -1527081.3992 EKtot = 532497.3132 EPtot = -2059578.7124 BOND = 22172.6139 ANGLE = 58645.1453 DIHED = 77475.8698 1-4 NB = 25722.4920 1-4 EEL = 341022.1164 VDWAALS = 217267.3744 EELEC = -2801884.3240 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4690E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 65854.000 TEMP(K) = 348.26 PRESS = 0.0 Etot = -1527082.9953 EKtot = 532745.0716 EPtot = -2059828.0669 BOND = 22300.8952 ANGLE = 58580.8799 DIHED = 77622.6430 1-4 NB = 25524.5756 1-4 EEL = 340952.6411 VDWAALS = 216482.3844 EELEC = -2801292.0861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 65855.000 TEMP(K) = 348.20 PRESS = 0.0 Etot = -1527084.1770 EKtot = 532656.7083 EPtot = -2059740.8853 BOND = 21876.7817 ANGLE = 58899.2251 DIHED = 77421.5363 1-4 NB = 25750.1311 1-4 EEL = 340944.4728 VDWAALS = 217624.4973 EELEC = -2802257.5296 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 65856.000 TEMP(K) = 349.12 PRESS = 0.0 Etot = -1527089.2232 EKtot = 534064.4392 EPtot = -2061153.6624 BOND = 22047.7939 ANGLE = 58582.6441 DIHED = 77604.4099 1-4 NB = 25677.5568 1-4 EEL = 341160.7974 VDWAALS = 216725.3336 EELEC = -2802952.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 65857.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527085.0154 EKtot = 532767.6131 EPtot = -2059852.6285 BOND = 21930.2672 ANGLE = 58757.2382 DIHED = 77535.6554 1-4 NB = 25712.5066 1-4 EEL = 341263.6806 VDWAALS = 216157.4609 EELEC = -2801209.4374 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4957E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 65858.000 TEMP(K) = 348.06 PRESS = 0.0 Etot = -1527087.5387 EKtot = 532444.2354 EPtot = -2059531.7741 BOND = 22011.7728 ANGLE = 58673.2469 DIHED = 77553.3569 1-4 NB = 25616.5153 1-4 EEL = 341287.5035 VDWAALS = 215990.0445 EELEC = -2800664.2140 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 65859.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527077.9236 EKtot = 532881.3796 EPtot = -2059959.3032 BOND = 22029.7257 ANGLE = 58718.4377 DIHED = 77477.9296 1-4 NB = 25719.1383 1-4 EEL = 341353.7228 VDWAALS = 216913.2353 EELEC = -2802171.4926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 65860.000 TEMP(K) = 347.66 PRESS = 0.0 Etot = -1527075.9657 EKtot = 531828.6191 EPtot = -2058904.5848 BOND = 22319.6943 ANGLE = 58744.4582 DIHED = 77531.0850 1-4 NB = 25615.2188 1-4 EEL = 341300.2588 VDWAALS = 217500.2757 EELEC = -2801915.5756 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 65861.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527086.7028 EKtot = 533193.6002 EPtot = -2060280.3030 BOND = 22167.2468 ANGLE = 58292.3438 DIHED = 77473.9296 1-4 NB = 25685.0746 1-4 EEL = 341246.4097 VDWAALS = 218116.8265 EELEC = -2803262.1339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4812E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 65862.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527084.7845 EKtot = 532642.1011 EPtot = -2059726.8856 BOND = 21973.7733 ANGLE = 58590.8776 DIHED = 77591.0364 1-4 NB = 25589.0979 1-4 EEL = 341218.2470 VDWAALS = 217528.8689 EELEC = -2802218.7865 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5150E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 65863.000 TEMP(K) = 348.04 PRESS = 0.0 Etot = -1527079.7157 EKtot = 532408.9571 EPtot = -2059488.6728 BOND = 21963.5541 ANGLE = 58661.4613 DIHED = 77733.5040 1-4 NB = 25546.8951 1-4 EEL = 340830.1566 VDWAALS = 217186.8711 EELEC = -2801411.1150 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4697E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 65864.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527083.6939 EKtot = 532555.2938 EPtot = -2059638.9876 BOND = 21905.5792 ANGLE = 58713.8271 DIHED = 77690.2745 1-4 NB = 25601.6091 1-4 EEL = 341018.4236 VDWAALS = 218373.6808 EELEC = -2802942.3820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 65865.000 TEMP(K) = 348.80 PRESS = 0.0 Etot = -1527084.7750 EKtot = 533565.8233 EPtot = -2060650.5983 BOND = 22184.3624 ANGLE = 58779.2518 DIHED = 77534.5160 1-4 NB = 25716.0051 1-4 EEL = 340989.6329 VDWAALS = 217761.0201 EELEC = -2803615.3864 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 65866.000 TEMP(K) = 348.35 PRESS = 0.0 Etot = -1527086.5992 EKtot = 532880.8904 EPtot = -2059967.4897 BOND = 22140.3002 ANGLE = 58499.8727 DIHED = 77497.0367 1-4 NB = 25684.3888 1-4 EEL = 340989.5385 VDWAALS = 217067.4997 EELEC = -2801846.1263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 65867.000 TEMP(K) = 348.64 PRESS = 0.0 Etot = -1527087.6386 EKtot = 533322.8484 EPtot = -2060410.4869 BOND = 21914.3268 ANGLE = 58609.0681 DIHED = 77483.5792 1-4 NB = 25638.3741 1-4 EEL = 340974.0239 VDWAALS = 216867.6701 EELEC = -2801897.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 65868.000 TEMP(K) = 348.69 PRESS = 0.0 Etot = -1527086.9928 EKtot = 533402.4048 EPtot = -2060489.3977 BOND = 22131.8467 ANGLE = 58756.5860 DIHED = 77367.4577 1-4 NB = 25607.2772 1-4 EEL = 341019.3967 VDWAALS = 216669.3186 EELEC = -2802041.2805 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5082E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 65869.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527086.3481 EKtot = 533001.1505 EPtot = -2060087.4986 BOND = 22229.4166 ANGLE = 58399.0512 DIHED = 77647.7641 1-4 NB = 25652.4097 1-4 EEL = 341095.6898 VDWAALS = 217334.6129 EELEC = -2802446.4430 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 65870.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527088.5244 EKtot = 532842.9890 EPtot = -2059931.5134 BOND = 22204.0838 ANGLE = 58465.2937 DIHED = 77478.7723 1-4 NB = 25671.9416 1-4 EEL = 341129.1100 VDWAALS = 217254.8700 EELEC = -2802135.5848 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 65871.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527090.6103 EKtot = 533000.3488 EPtot = -2060090.9591 BOND = 21934.2091 ANGLE = 58417.4163 DIHED = 77363.8078 1-4 NB = 25705.7718 1-4 EEL = 341445.4899 VDWAALS = 216404.4919 EELEC = -2801362.1459 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 65872.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527085.0326 EKtot = 532954.4253 EPtot = -2060039.4579 BOND = 22056.8631 ANGLE = 58393.9803 DIHED = 77427.9219 1-4 NB = 25666.6613 1-4 EEL = 341091.7572 VDWAALS = 217706.6727 EELEC = -2802383.3144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 65873.000 TEMP(K) = 348.07 PRESS = 0.0 Etot = -1527084.1178 EKtot = 532456.0122 EPtot = -2059540.1300 BOND = 22375.3484 ANGLE = 58460.1899 DIHED = 77480.3179 1-4 NB = 25550.8025 1-4 EEL = 340939.1471 VDWAALS = 217599.0524 EELEC = -2801944.9882 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 65874.000 TEMP(K) = 348.55 PRESS = 0.0 Etot = -1527085.8317 EKtot = 533187.9967 EPtot = -2060273.8284 BOND = 22085.5614 ANGLE = 58363.5308 DIHED = 77498.0245 1-4 NB = 25636.5434 1-4 EEL = 341111.3508 VDWAALS = 217859.6318 EELEC = -2802828.4711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5102E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 65875.000 TEMP(K) = 348.40 PRESS = 0.0 Etot = -1527084.4741 EKtot = 532964.5074 EPtot = -2060048.9815 BOND = 21913.0790 ANGLE = 58464.0592 DIHED = 77448.7009 1-4 NB = 25609.7720 1-4 EEL = 341311.8257 VDWAALS = 217955.4641 EELEC = -2802751.8824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 65876.000 TEMP(K) = 348.34 PRESS = 0.0 Etot = -1527086.9239 EKtot = 532859.8441 EPtot = -2059946.7680 BOND = 21929.5280 ANGLE = 58475.7885 DIHED = 77279.4701 1-4 NB = 25677.8073 1-4 EEL = 341151.8671 VDWAALS = 217651.0875 EELEC = -2802112.3163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 65877.000 TEMP(K) = 348.43 PRESS = 0.0 Etot = -1527084.4015 EKtot = 532997.5414 EPtot = -2060081.9429 BOND = 21952.2493 ANGLE = 58507.4673 DIHED = 77386.9351 1-4 NB = 25574.3455 1-4 EEL = 341304.2743 VDWAALS = 217695.0765 EELEC = -2802502.2909 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4840E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 65878.000 TEMP(K) = 348.14 PRESS = 0.0 Etot = -1527085.0878 EKtot = 532554.5262 EPtot = -2059639.6140 BOND = 22196.0714 ANGLE = 58321.7057 DIHED = 77394.6489 1-4 NB = 25669.9815 1-4 EEL = 341180.3480 VDWAALS = 217165.9893 EELEC = -2801568.3586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4991E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 65879.000 TEMP(K) = 347.72 PRESS = 0.0 Etot = -1527089.7971 EKtot = 531911.0695 EPtot = -2059000.8666 BOND = 21931.1222 ANGLE = 58497.6057 DIHED = 77321.8242 1-4 NB = 25758.7556 1-4 EEL = 341287.3973 VDWAALS = 216530.2886 EELEC = -2800327.8602 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 65880.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527088.2770 EKtot = 532320.2214 EPtot = -2059408.4984 BOND = 22034.8429 ANGLE = 58663.8145 DIHED = 77619.1667 1-4 NB = 25565.0261 1-4 EEL = 340943.7878 VDWAALS = 215809.6577 EELEC = -2800044.7941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4778E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 65881.000 TEMP(K) = 348.19 PRESS = 0.0 Etot = -1527087.8800 EKtot = 532632.1942 EPtot = -2059720.0742 BOND = 21963.8929 ANGLE = 58585.3570 DIHED = 77429.5154 1-4 NB = 25719.8898 1-4 EEL = 340875.2089 VDWAALS = 216456.6996 EELEC = -2800750.6378 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5071E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 65882.000 TEMP(K) = 348.74 PRESS = 0.0 Etot = -1527092.0349 EKtot = 533481.2242 EPtot = -2060573.2591 BOND = 22001.2879 ANGLE = 58615.4914 DIHED = 77428.6360 1-4 NB = 25666.4389 1-4 EEL = 340977.6507 VDWAALS = 217054.5778 EELEC = -2802317.3418 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5084E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 65883.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527090.0623 EKtot = 533087.1979 EPtot = -2060177.2602 BOND = 22162.0252 ANGLE = 58334.8289 DIHED = 77205.2220 1-4 NB = 25644.6993 1-4 EEL = 341047.1081 VDWAALS = 217114.5646 EELEC = -2801685.7084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4803E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 65884.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527085.5968 EKtot = 532919.5462 EPtot = -2060005.1430 BOND = 21883.6138 ANGLE = 58945.5600 DIHED = 77462.2942 1-4 NB = 25679.5672 1-4 EEL = 340940.6948 VDWAALS = 217566.5087 EELEC = -2802483.3818 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4771E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 65885.000 TEMP(K) = 348.48 PRESS = 0.0 Etot = -1527085.5413 EKtot = 533084.7209 EPtot = -2060170.2622 BOND = 22145.3255 ANGLE = 58561.1342 DIHED = 77546.5550 1-4 NB = 25698.0698 1-4 EEL = 341183.2093 VDWAALS = 217256.3809 EELEC = -2802560.9368 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 65886.000 TEMP(K) = 347.98 PRESS = 0.0 Etot = -1527082.3774 EKtot = 532321.7947 EPtot = -2059404.1721 BOND = 22126.2123 ANGLE = 58453.4092 DIHED = 77363.8237 1-4 NB = 25713.5228 1-4 EEL = 341352.9641 VDWAALS = 218429.5368 EELEC = -2802843.6411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 65887.000 TEMP(K) = 348.37 PRESS = 0.0 Etot = -1527078.4650 EKtot = 532913.9063 EPtot = -2059992.3713 BOND = 22288.4363 ANGLE = 58470.3757 DIHED = 77246.7104 1-4 NB = 25562.1244 1-4 EEL = 340769.6960 VDWAALS = 217035.2594 EELEC = -2801364.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 65888.000 TEMP(K) = 348.12 PRESS = 0.0 Etot = -1527087.1599 EKtot = 532528.4235 EPtot = -2059615.5834 BOND = 22305.7382 ANGLE = 58462.9585 DIHED = 77494.9139 1-4 NB = 25576.5827 1-4 EEL = 340780.0127 VDWAALS = 216024.4607 EELEC = -2800260.2501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 65889.000 TEMP(K) = 348.25 PRESS = 0.0 Etot = -1527085.3938 EKtot = 532722.0797 EPtot = -2059807.4736 BOND = 22134.8779 ANGLE = 58455.3821 DIHED = 77339.9855 1-4 NB = 25664.8135 1-4 EEL = 340889.7474 VDWAALS = 216651.2775 EELEC = -2800943.5575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5036E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 65890.000 TEMP(K) = 348.61 PRESS = 0.0 Etot = -1527084.0342 EKtot = 533280.7872 EPtot = -2060364.8214 BOND = 21966.6608 ANGLE = 58505.9199 DIHED = 77446.0849 1-4 NB = 25642.1903 1-4 EEL = 341104.6229 VDWAALS = 216909.3179 EELEC = -2801939.6181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 65891.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527084.4291 EKtot = 533352.8576 EPtot = -2060437.2867 BOND = 22043.0523 ANGLE = 58470.1023 DIHED = 77638.7238 1-4 NB = 25632.4638 1-4 EEL = 340902.9361 VDWAALS = 218330.5075 EELEC = -2803455.0727 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 65892.000 TEMP(K) = 348.71 PRESS = 0.0 Etot = -1527080.7593 EKtot = 533436.9485 EPtot = -2060517.7078 BOND = 22313.1363 ANGLE = 58026.8931 DIHED = 77232.3987 1-4 NB = 25655.0530 1-4 EEL = 341263.5235 VDWAALS = 216766.4844 EELEC = -2801775.1967 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4674E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 65893.000 TEMP(K) = 348.39 PRESS = 0.0 Etot = -1527084.6328 EKtot = 532942.7790 EPtot = -2060027.4118 BOND = 22045.0671 ANGLE = 58501.9775 DIHED = 77366.2194 1-4 NB = 25652.7493 1-4 EEL = 340908.1819 VDWAALS = 217551.6509 EELEC = -2802053.2580 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 65894.000 TEMP(K) = 348.66 PRESS = 0.0 Etot = -1527088.7390 EKtot = 533362.6979 EPtot = -2060451.4369 BOND = 22045.0012 ANGLE = 58265.0942 DIHED = 77258.7203 1-4 NB = 25889.4482 1-4 EEL = 341430.8169 VDWAALS = 217652.3790 EELEC = -2802992.8966 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5162E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 65895.000 TEMP(K) = 348.03 PRESS = 0.0 Etot = -1527080.0646 EKtot = 532391.3164 EPtot = -2059471.3810 BOND = 22117.9501 ANGLE = 58644.5727 DIHED = 77550.6934 1-4 NB = 25720.7132 1-4 EEL = 341244.8758 VDWAALS = 216768.2160 EELEC = -2801518.4023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4337E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 65896.000 TEMP(K) = 348.38 PRESS = 0.0 Etot = -1527081.4696 EKtot = 532929.8242 EPtot = -2060011.2938 BOND = 21963.5837 ANGLE = 58674.9614 DIHED = 77562.1578 1-4 NB = 25613.9648 1-4 EEL = 341105.7414 VDWAALS = 216536.6159 EELEC = -2801468.3189 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4789E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 65897.000 TEMP(K) = 348.63 PRESS = 0.0 Etot = -1527078.5432 EKtot = 533311.6981 EPtot = -2060390.2413 BOND = 22093.4139 ANGLE = 58911.2152 DIHED = 77456.9088 1-4 NB = 25659.3317 1-4 EEL = 340703.2571 VDWAALS = 218066.7174 EELEC = -2803281.0854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5039E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 65898.000 TEMP(K) = 348.28 PRESS = 0.0 Etot = -1527086.4773 EKtot = 532774.0087 EPtot = -2059860.4860 BOND = 22133.0397 ANGLE = 58680.4637 DIHED = 77542.0223 1-4 NB = 25589.5320 1-4 EEL = 341314.7684 VDWAALS = 217577.1813 EELEC = -2802697.4935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 65899.000 TEMP(K) = 348.08 PRESS = 0.0 Etot = -1527086.8265 EKtot = 532466.3993 EPtot = -2059553.2258 BOND = 22164.7775 ANGLE = 58664.0267 DIHED = 77503.7287 1-4 NB = 25649.1011 1-4 EEL = 341101.1846 VDWAALS = 217780.7375 EELEC = -2802416.7819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5011E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 65900.000 TEMP(K) = 348.22 PRESS = 0.0 Etot = -1527083.4329 EKtot = 532682.0744 EPtot = -2059765.5073 BOND = 22160.9274 ANGLE = 58409.1604 DIHED = 77585.0044 1-4 NB = 25654.4199 1-4 EEL = 340996.7306 VDWAALS = 218236.1451 EELEC = -2802807.8950 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4986E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 65900.000 TEMP(K) = 348.33 PRESS = 0.0 Etot = -1527091.8819 EKtot = 532849.3026 EPtot = -2059941.1846 BOND = 22060.9251 ANGLE = 58533.0813 DIHED = 77444.1827 1-4 NB = 25662.6490 1-4 EEL = 341104.8070 VDWAALS = 217258.5105 EELEC = -2802005.3401 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 65900.000 TEMP(K) = 0.31 PRESS = 0.0 Etot = 5.5028 EKtot = 472.8319 EPtot = 474.1153 BOND = 127.0264 ANGLE = 202.8793 DIHED = 111.3901 1-4 NB = 67.8468 1-4 EEL = 179.2178 VDWAALS = 739.5268 EELEC = 954.1966 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 5.5843 Ewald error estimate: 0.1952E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 11818.61 25.71 | Nonbond 32038.07 69.69 | Bond 11.81 0.03 | Angle 96.06 0.21 | Dihedral 386.45 0.84 | Shake 832.10 1.81 | RunMD 787.38 1.71 | Other 0.61 0.00 | ------------------------------ | Total 45971.09 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4372.23 9.51 | Build List 1482.45 3.22 | --------------------------------- | Total 5854.67 12.74 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16441.24 35.76 | Exclude Masked 445.19 0.97 | Other 1477.55 3.21 | --------------------------------- | Total 18363.97 39.95 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 522.00 1.14 | Grid Charges 547.82 1.19 | Scalar Sum 1976.70 4.30 | Gradient Sum 819.39 1.78 | FFT 3718.57 8.09 | --------------------------------- | Total 7584.48 16.50 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 219.10 0.48 | Image Reassign 14.69 0.03 | FFT Reassign 0.77 0.00 | ------------------------------------ | Total 234.56 0.51 | Master Setup CPU time: 5.94 seconds | Master NonSetup CPU time: 47940.69 seconds | Master Total CPU time: 47946.64 seconds 13.32 hours | Master Setup wall time: 7 seconds | Master NonSetup wall time: 48037 seconds | Master Total wall time: 48044 seconds 13.35 hours