------------------------------------------------------- Amber 10 SANDER 2008 ------------------------------------------------------- | PMEMD implementation of SANDER, Release 10 | Run on 01/03/2009 at 15:57:33 [-O]verwriting output File Assignments: | MDIN: prod_nve.in | MDOUT: 116_1XCK_apo_temp320_prod82.out | INPCRD: 116_1XCK_apo_temp320_prod81.rst | PARM: 1XCK_sol.prmtop | RESTRT: 116_1XCK_apo_temp320_prod82.rst | REFC: refc | MDVEL: mdvel | MDEN: mden | MDCRD: 116_1XCK_apo_temp320_prod82.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 = 91900.000 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) = 91901.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644235.5430 EKtot = 487902.8580 EPtot = -2132138.4010 BOND = 20594.0129 ANGLE = 54164.6061 DIHED = 76223.4388 1-4 NB = 25275.5415 1-4 EEL = 341242.1031 VDWAALS = 231899.5667 EELEC = -2881537.6700 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5006E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 2000 TIME(PS) = 91902.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644231.4462 EKtot = 488042.1303 EPtot = -2132273.5766 BOND = 20325.0308 ANGLE = 54498.7457 DIHED = 76045.0542 1-4 NB = 25385.9534 1-4 EEL = 341479.8723 VDWAALS = 230299.8344 EELEC = -2880308.0674 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4336E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 3000 TIME(PS) = 91903.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644236.5407 EKtot = 487495.2970 EPtot = -2131731.8378 BOND = 20432.1927 ANGLE = 54216.3712 DIHED = 76250.9999 1-4 NB = 25292.5152 1-4 EEL = 341379.1603 VDWAALS = 230990.2066 EELEC = -2880293.2837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4633E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 4000 TIME(PS) = 91904.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644231.0558 EKtot = 488242.4183 EPtot = -2132473.4740 BOND = 20393.5102 ANGLE = 54311.8147 DIHED = 76228.3606 1-4 NB = 25281.5353 1-4 EEL = 341312.5388 VDWAALS = 231432.8236 EELEC = -2881434.0572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4976E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 5000 TIME(PS) = 91905.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644235.0051 EKtot = 487774.2305 EPtot = -2132009.2355 BOND = 20544.8205 ANGLE = 54110.4289 DIHED = 76174.1118 1-4 NB = 25275.1676 1-4 EEL = 341503.8437 VDWAALS = 230814.4942 EELEC = -2880432.1023 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4230E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 6000 TIME(PS) = 91906.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644238.7637 EKtot = 488425.0325 EPtot = -2132663.7962 BOND = 20465.1293 ANGLE = 54344.1691 DIHED = 76291.3600 1-4 NB = 25338.4330 1-4 EEL = 341100.3516 VDWAALS = 231493.5256 EELEC = -2881696.7648 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4748E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 7000 TIME(PS) = 91907.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644230.4730 EKtot = 487641.1125 EPtot = -2131871.5856 BOND = 20709.2750 ANGLE = 54480.9272 DIHED = 76111.7745 1-4 NB = 25155.5100 1-4 EEL = 341018.7067 VDWAALS = 230618.2640 EELEC = -2879966.0429 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 8000 TIME(PS) = 91908.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644234.6058 EKtot = 487224.4048 EPtot = -2131459.0105 BOND = 20645.8042 ANGLE = 54327.0264 DIHED = 75991.0257 1-4 NB = 25122.3846 1-4 EEL = 341572.2984 VDWAALS = 230691.6439 EELEC = -2879809.1936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4773E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 9000 TIME(PS) = 91909.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644233.5886 EKtot = 487557.4611 EPtot = -2131791.0497 BOND = 20528.5331 ANGLE = 54685.6764 DIHED = 76207.2821 1-4 NB = 25186.5176 1-4 EEL = 341035.9623 VDWAALS = 230802.4082 EELEC = -2880237.4295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4910E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 10000 TIME(PS) = 91910.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644232.8681 EKtot = 487862.4175 EPtot = -2132095.2856 BOND = 20420.3827 ANGLE = 54607.8636 DIHED = 76310.7055 1-4 NB = 25251.8537 1-4 EEL = 341347.4575 VDWAALS = 230117.4353 EELEC = -2880150.9838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4451E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 11000 TIME(PS) = 91911.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644238.4110 EKtot = 488260.7669 EPtot = -2132499.1779 BOND = 20620.9248 ANGLE = 54288.2751 DIHED = 76329.2488 1-4 NB = 25222.0390 1-4 EEL = 341066.4170 VDWAALS = 230971.6043 EELEC = -2880997.6868 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 12000 TIME(PS) = 91912.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644234.0958 EKtot = 487766.0801 EPtot = -2132000.1759 BOND = 20564.0967 ANGLE = 54599.0036 DIHED = 76150.9206 1-4 NB = 25313.9715 1-4 EEL = 340866.9390 VDWAALS = 230456.5673 EELEC = -2879951.6745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 13000 TIME(PS) = 91913.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644227.3855 EKtot = 487300.3215 EPtot = -2131527.7070 BOND = 20578.3139 ANGLE = 54719.1472 DIHED = 76429.9760 1-4 NB = 25195.8097 1-4 EEL = 341156.7791 VDWAALS = 230422.5524 EELEC = -2880030.2854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5040E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 14000 TIME(PS) = 91914.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644227.4339 EKtot = 487511.6033 EPtot = -2131739.0373 BOND = 20500.0074 ANGLE = 54821.5212 DIHED = 76147.1965 1-4 NB = 25202.3216 1-4 EEL = 340892.6885 VDWAALS = 231907.6470 EELEC = -2881210.4194 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 15000 TIME(PS) = 91915.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644234.2557 EKtot = 487914.4768 EPtot = -2132148.7326 BOND = 20529.3440 ANGLE = 54466.9272 DIHED = 76230.6585 1-4 NB = 25204.4151 1-4 EEL = 341159.2034 VDWAALS = 229832.3943 EELEC = -2879571.6751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4629E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 16000 TIME(PS) = 91916.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644234.7467 EKtot = 488222.0852 EPtot = -2132456.8319 BOND = 20638.0545 ANGLE = 54259.8556 DIHED = 76234.7248 1-4 NB = 25171.7881 1-4 EEL = 341001.8085 VDWAALS = 230455.3480 EELEC = -2880218.4114 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5136E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 17000 TIME(PS) = 91917.000 TEMP(K) = 318.29 PRESS = 0.0 Etot = -1644226.7676 EKtot = 486904.3280 EPtot = -2131131.0957 BOND = 20425.1024 ANGLE = 54565.2859 DIHED = 76340.7203 1-4 NB = 25217.6139 1-4 EEL = 341158.0277 VDWAALS = 230105.7159 EELEC = -2878943.5618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 18000 TIME(PS) = 91918.000 TEMP(K) = 317.94 PRESS = 0.0 Etot = -1644226.7542 EKtot = 486362.6338 EPtot = -2130589.3880 BOND = 20403.9560 ANGLE = 54655.2560 DIHED = 76207.9238 1-4 NB = 25254.6288 1-4 EEL = 341252.5007 VDWAALS = 230761.5227 EELEC = -2879125.1760 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 19000 TIME(PS) = 91919.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644234.0121 EKtot = 488086.4466 EPtot = -2132320.4588 BOND = 20529.5125 ANGLE = 54510.3242 DIHED = 76228.2755 1-4 NB = 25116.2948 1-4 EEL = 341231.0670 VDWAALS = 230852.3424 EELEC = -2880788.2750 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 20000 TIME(PS) = 91920.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644239.9390 EKtot = 488250.9436 EPtot = -2132490.8826 BOND = 20546.0533 ANGLE = 54157.1115 DIHED = 76216.6732 1-4 NB = 25377.0399 1-4 EEL = 341281.7239 VDWAALS = 230513.7481 EELEC = -2880583.2325 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4787E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 21000 TIME(PS) = 91921.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644238.7844 EKtot = 487746.5213 EPtot = -2131985.3056 BOND = 20380.6162 ANGLE = 54280.8273 DIHED = 76154.6812 1-4 NB = 25210.6637 1-4 EEL = 341288.1547 VDWAALS = 229812.5472 EELEC = -2879112.7960 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4891E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 22000 TIME(PS) = 91922.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644239.3069 EKtot = 488062.3947 EPtot = -2132301.7016 BOND = 20248.5247 ANGLE = 54550.1728 DIHED = 76196.2314 1-4 NB = 25163.8498 1-4 EEL = 341081.6791 VDWAALS = 231466.0085 EELEC = -2881008.1680 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 23000 TIME(PS) = 91923.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644229.9975 EKtot = 487359.6398 EPtot = -2131589.6373 BOND = 20500.7513 ANGLE = 54418.8626 DIHED = 76326.6977 1-4 NB = 25256.8750 1-4 EEL = 341116.0621 VDWAALS = 231535.1195 EELEC = -2880744.0054 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4624E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 24000 TIME(PS) = 91924.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644231.9906 EKtot = 487561.4017 EPtot = -2131793.3923 BOND = 20596.1030 ANGLE = 54265.4890 DIHED = 76255.3633 1-4 NB = 25278.4540 1-4 EEL = 341187.4396 VDWAALS = 229310.8848 EELEC = -2878687.1258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 25000 TIME(PS) = 91925.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644232.3723 EKtot = 487792.6485 EPtot = -2132025.0208 BOND = 20539.2645 ANGLE = 54317.7001 DIHED = 76260.9728 1-4 NB = 25239.5813 1-4 EEL = 341354.9606 VDWAALS = 231456.4727 EELEC = -2881193.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 26000 TIME(PS) = 91926.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644235.0316 EKtot = 487666.2229 EPtot = -2131901.2545 BOND = 20411.7666 ANGLE = 54332.0467 DIHED = 76314.1546 1-4 NB = 25210.0465 1-4 EEL = 341307.0040 VDWAALS = 230152.3200 EELEC = -2879628.5929 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 27000 TIME(PS) = 91927.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644232.9800 EKtot = 488126.8291 EPtot = -2132359.8091 BOND = 20464.5290 ANGLE = 54635.2006 DIHED = 76050.8422 1-4 NB = 25168.6680 1-4 EEL = 340932.4200 VDWAALS = 231105.8165 EELEC = -2880717.2853 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4615E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 28000 TIME(PS) = 91928.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644236.0120 EKtot = 487727.0382 EPtot = -2131963.0502 BOND = 20463.4277 ANGLE = 54549.4087 DIHED = 76250.8016 1-4 NB = 25280.3444 1-4 EEL = 341173.6251 VDWAALS = 230331.9032 EELEC = -2880012.5608 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 29000 TIME(PS) = 91929.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644237.3654 EKtot = 488599.6935 EPtot = -2132837.0589 BOND = 20414.6275 ANGLE = 54185.6343 DIHED = 76039.6598 1-4 NB = 25253.9149 1-4 EEL = 341143.5276 VDWAALS = 229812.3291 EELEC = -2879686.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 30000 TIME(PS) = 91930.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644231.0733 EKtot = 487786.5412 EPtot = -2132017.6145 BOND = 20549.6133 ANGLE = 54486.7274 DIHED = 76151.8817 1-4 NB = 25123.6890 1-4 EEL = 340924.2520 VDWAALS = 231395.6164 EELEC = -2880649.3944 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5207E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 31000 TIME(PS) = 91931.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644233.5081 EKtot = 488022.3990 EPtot = -2132255.9071 BOND = 20476.4676 ANGLE = 54483.2579 DIHED = 76175.1413 1-4 NB = 25276.7201 1-4 EEL = 341195.0282 VDWAALS = 232678.9244 EELEC = -2882541.4466 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 32000 TIME(PS) = 91932.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644237.4658 EKtot = 488840.9072 EPtot = -2133078.3730 BOND = 20279.8402 ANGLE = 54327.1036 DIHED = 76290.9447 1-4 NB = 25263.6452 1-4 EEL = 341388.0260 VDWAALS = 231032.0306 EELEC = -2881659.9632 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 33000 TIME(PS) = 91933.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644234.9898 EKtot = 487994.2032 EPtot = -2132229.1930 BOND = 20541.0491 ANGLE = 54286.2486 DIHED = 76218.7485 1-4 NB = 25255.4489 1-4 EEL = 341283.0047 VDWAALS = 230967.3594 EELEC = -2880781.0521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4538E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 34000 TIME(PS) = 91934.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644232.7770 EKtot = 488065.0469 EPtot = -2132297.8239 BOND = 20484.8643 ANGLE = 54276.6243 DIHED = 76301.7696 1-4 NB = 25300.0848 1-4 EEL = 341165.2264 VDWAALS = 230539.9166 EELEC = -2880366.3099 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 35000 TIME(PS) = 91935.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644228.3081 EKtot = 488061.3971 EPtot = -2132289.7052 BOND = 20529.3421 ANGLE = 54411.3092 DIHED = 76139.1042 1-4 NB = 25187.5484 1-4 EEL = 341277.4355 VDWAALS = 231530.0676 EELEC = -2881364.5122 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4723E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 36000 TIME(PS) = 91936.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644230.0892 EKtot = 488487.7760 EPtot = -2132717.8652 BOND = 20578.6117 ANGLE = 54501.1726 DIHED = 76211.4833 1-4 NB = 25203.0974 1-4 EEL = 341159.3629 VDWAALS = 231511.8757 EELEC = -2881883.4688 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4483E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 37000 TIME(PS) = 91937.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644233.5269 EKtot = 488228.9459 EPtot = -2132462.4728 BOND = 20492.7086 ANGLE = 54683.7867 DIHED = 76217.4807 1-4 NB = 25182.3337 1-4 EEL = 341099.7387 VDWAALS = 230651.3665 EELEC = -2880789.8876 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 38000 TIME(PS) = 91938.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644232.2894 EKtot = 487624.5222 EPtot = -2131856.8116 BOND = 20409.6371 ANGLE = 54589.5905 DIHED = 76278.2878 1-4 NB = 25197.7832 1-4 EEL = 341034.9185 VDWAALS = 229939.2068 EELEC = -2879306.2354 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 39000 TIME(PS) = 91939.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644242.7748 EKtot = 488595.0745 EPtot = -2132837.8494 BOND = 20393.2696 ANGLE = 54464.1550 DIHED = 76320.8720 1-4 NB = 25166.7152 1-4 EEL = 341087.6278 VDWAALS = 230572.4547 EELEC = -2880842.9436 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 40000 TIME(PS) = 91940.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644236.3076 EKtot = 487903.4348 EPtot = -2132139.7424 BOND = 20351.8791 ANGLE = 54271.6545 DIHED = 76256.1200 1-4 NB = 25346.8557 1-4 EEL = 341108.7605 VDWAALS = 230621.6804 EELEC = -2880096.6926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5021E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 41000 TIME(PS) = 91941.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644233.7659 EKtot = 487830.6084 EPtot = -2132064.3743 BOND = 20719.1205 ANGLE = 54569.1645 DIHED = 76234.3431 1-4 NB = 25308.2298 1-4 EEL = 341217.9665 VDWAALS = 231276.6842 EELEC = -2881389.8829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 42000 TIME(PS) = 91942.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644230.9769 EKtot = 487534.4426 EPtot = -2131765.4195 BOND = 20542.6219 ANGLE = 54617.3276 DIHED = 76110.8730 1-4 NB = 25217.9333 1-4 EEL = 341111.7408 VDWAALS = 231003.9463 EELEC = -2880369.8624 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4842E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 43000 TIME(PS) = 91943.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644235.7126 EKtot = 488327.2391 EPtot = -2132562.9516 BOND = 20386.3279 ANGLE = 54571.7746 DIHED = 76230.1195 1-4 NB = 25269.3835 1-4 EEL = 341008.7272 VDWAALS = 231083.0548 EELEC = -2881112.3391 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 44000 TIME(PS) = 91944.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644234.5184 EKtot = 487693.6614 EPtot = -2131928.1798 BOND = 20616.3229 ANGLE = 54595.7675 DIHED = 76337.7449 1-4 NB = 25183.9901 1-4 EEL = 340940.8729 VDWAALS = 229697.0922 EELEC = -2879299.9703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 45000 TIME(PS) = 91945.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644230.2684 EKtot = 488587.7085 EPtot = -2132817.9769 BOND = 20691.8973 ANGLE = 54465.0449 DIHED = 76499.4537 1-4 NB = 25243.2153 1-4 EEL = 340923.2926 VDWAALS = 230242.6069 EELEC = -2880883.4877 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 46000 TIME(PS) = 91946.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644228.7647 EKtot = 487394.6245 EPtot = -2131623.3892 BOND = 20523.0532 ANGLE = 54378.4208 DIHED = 76243.4448 1-4 NB = 25419.8907 1-4 EEL = 341731.2804 VDWAALS = 230297.5312 EELEC = -2880217.0104 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4621E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 47000 TIME(PS) = 91947.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644233.0440 EKtot = 487085.3507 EPtot = -2131318.3947 BOND = 20646.3382 ANGLE = 54357.1870 DIHED = 76201.8148 1-4 NB = 25248.6624 1-4 EEL = 341070.2378 VDWAALS = 230338.2352 EELEC = -2879180.8701 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4677E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 48000 TIME(PS) = 91948.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644226.2734 EKtot = 487983.7641 EPtot = -2132210.0375 BOND = 20502.8003 ANGLE = 54787.5451 DIHED = 76204.8512 1-4 NB = 25236.1725 1-4 EEL = 341052.4711 VDWAALS = 230099.2225 EELEC = -2880093.1002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4599E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 49000 TIME(PS) = 91949.000 TEMP(K) = 318.25 PRESS = 0.0 Etot = -1644232.6899 EKtot = 486842.3951 EPtot = -2131075.0849 BOND = 20564.2846 ANGLE = 54641.4075 DIHED = 76227.6996 1-4 NB = 25191.2058 1-4 EEL = 341129.0557 VDWAALS = 230543.2652 EELEC = -2879372.0033 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4346E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 50000 TIME(PS) = 91950.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644231.9120 EKtot = 487030.5812 EPtot = -2131262.4932 BOND = 20424.8550 ANGLE = 54303.0602 DIHED = 76237.0860 1-4 NB = 25356.6648 1-4 EEL = 341446.0699 VDWAALS = 229103.8219 EELEC = -2878134.0510 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4882E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 51000 TIME(PS) = 91951.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644232.8326 EKtot = 487123.7821 EPtot = -2131356.6148 BOND = 20363.0584 ANGLE = 54600.7080 DIHED = 76233.3812 1-4 NB = 25243.2485 1-4 EEL = 341125.5404 VDWAALS = 230422.3102 EELEC = -2879344.8614 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 52000 TIME(PS) = 91952.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644233.5324 EKtot = 487811.5086 EPtot = -2132045.0410 BOND = 20403.3479 ANGLE = 54642.0927 DIHED = 76204.2049 1-4 NB = 25187.6078 1-4 EEL = 341362.0641 VDWAALS = 231626.8616 EELEC = -2881471.2200 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 53000 TIME(PS) = 91953.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644231.8323 EKtot = 487773.3356 EPtot = -2132005.1679 BOND = 20455.2750 ANGLE = 54589.4238 DIHED = 76243.4411 1-4 NB = 25252.5193 1-4 EEL = 341396.4054 VDWAALS = 230771.6314 EELEC = -2880713.8640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 54000 TIME(PS) = 91954.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644231.4253 EKtot = 487722.2292 EPtot = -2131953.6544 BOND = 20491.5992 ANGLE = 54340.3468 DIHED = 76051.9717 1-4 NB = 25452.5746 1-4 EEL = 341453.6152 VDWAALS = 230272.6700 EELEC = -2880016.4320 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 55000 TIME(PS) = 91955.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644232.6137 EKtot = 487948.0587 EPtot = -2132180.6724 BOND = 20428.4870 ANGLE = 54436.8035 DIHED = 76176.8435 1-4 NB = 25249.7929 1-4 EEL = 341294.5906 VDWAALS = 231363.9516 EELEC = -2881131.1416 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 56000 TIME(PS) = 91956.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644237.5456 EKtot = 488082.4780 EPtot = -2132320.0236 BOND = 20524.8830 ANGLE = 54662.2822 DIHED = 76294.7707 1-4 NB = 25370.3723 1-4 EEL = 341097.4843 VDWAALS = 231083.5522 EELEC = -2881353.3683 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4565E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 57000 TIME(PS) = 91957.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644232.1832 EKtot = 487656.0149 EPtot = -2131888.1980 BOND = 20536.1736 ANGLE = 54525.3930 DIHED = 76336.2409 1-4 NB = 25313.1603 1-4 EEL = 341251.4613 VDWAALS = 230531.1166 EELEC = -2880381.7437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 58000 TIME(PS) = 91958.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644233.9896 EKtot = 487928.7959 EPtot = -2132162.7854 BOND = 20436.4735 ANGLE = 54466.1518 DIHED = 76194.8692 1-4 NB = 25280.2561 1-4 EEL = 341312.2661 VDWAALS = 230896.3727 EELEC = -2880749.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 59000 TIME(PS) = 91959.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644237.7304 EKtot = 487555.8202 EPtot = -2131793.5506 BOND = 20638.2790 ANGLE = 54368.3427 DIHED = 76299.4741 1-4 NB = 25288.7275 1-4 EEL = 341182.2661 VDWAALS = 230503.1225 EELEC = -2880073.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4650E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 60000 TIME(PS) = 91960.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644235.4689 EKtot = 487943.8127 EPtot = -2132179.2816 BOND = 20652.4623 ANGLE = 54452.2457 DIHED = 76228.7736 1-4 NB = 25317.5369 1-4 EEL = 341219.6235 VDWAALS = 230636.3422 EELEC = -2880686.2657 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 61000 TIME(PS) = 91961.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644231.2057 EKtot = 487941.5828 EPtot = -2132172.7886 BOND = 20400.6411 ANGLE = 54749.2546 DIHED = 76164.6766 1-4 NB = 25203.9112 1-4 EEL = 340861.8491 VDWAALS = 231458.9973 EELEC = -2881012.1184 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 62000 TIME(PS) = 91962.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644231.6690 EKtot = 487898.2857 EPtot = -2132129.9547 BOND = 20429.5462 ANGLE = 54392.7706 DIHED = 76332.0205 1-4 NB = 25108.7872 1-4 EEL = 340982.2128 VDWAALS = 230507.3361 EELEC = -2879882.6281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 63000 TIME(PS) = 91963.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644231.1453 EKtot = 487272.6617 EPtot = -2131503.8070 BOND = 20628.2944 ANGLE = 54176.7672 DIHED = 76329.4548 1-4 NB = 25284.2763 1-4 EEL = 341391.6352 VDWAALS = 231329.3389 EELEC = -2880643.5738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 64000 TIME(PS) = 91964.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644229.0893 EKtot = 487379.6998 EPtot = -2131608.7892 BOND = 20562.2322 ANGLE = 54249.3567 DIHED = 76255.7478 1-4 NB = 25342.6865 1-4 EEL = 341240.1678 VDWAALS = 229932.7442 EELEC = -2879191.7244 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4387E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 65000 TIME(PS) = 91965.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644232.7545 EKtot = 487935.0699 EPtot = -2132167.8244 BOND = 20510.7253 ANGLE = 54263.3734 DIHED = 76273.9156 1-4 NB = 25183.9773 1-4 EEL = 341089.3432 VDWAALS = 229770.0676 EELEC = -2879259.2267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 66000 TIME(PS) = 91966.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644234.1792 EKtot = 488190.1588 EPtot = -2132424.3380 BOND = 20608.9455 ANGLE = 54328.2896 DIHED = 76281.2690 1-4 NB = 25148.4327 1-4 EEL = 340881.1129 VDWAALS = 230688.2248 EELEC = -2880360.6124 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 67000 TIME(PS) = 91967.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644228.9107 EKtot = 487123.2720 EPtot = -2131352.1827 BOND = 20647.9510 ANGLE = 54136.9012 DIHED = 76233.8791 1-4 NB = 25143.5949 1-4 EEL = 340981.1396 VDWAALS = 230067.7787 EELEC = -2878563.4273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4739E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 68000 TIME(PS) = 91968.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644227.1089 EKtot = 487689.0760 EPtot = -2131916.1849 BOND = 20631.7930 ANGLE = 54348.1713 DIHED = 76275.9518 1-4 NB = 25146.3014 1-4 EEL = 341075.6335 VDWAALS = 229719.1282 EELEC = -2879113.1640 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 69000 TIME(PS) = 91969.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644234.8479 EKtot = 487629.8643 EPtot = -2131864.7122 BOND = 20381.0497 ANGLE = 54122.0054 DIHED = 76172.6477 1-4 NB = 25149.1112 1-4 EEL = 341176.8295 VDWAALS = 230385.1970 EELEC = -2879251.5528 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 70000 TIME(PS) = 91970.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644238.3402 EKtot = 488152.6727 EPtot = -2132391.0128 BOND = 20591.5963 ANGLE = 54174.3805 DIHED = 76206.7372 1-4 NB = 25090.5270 1-4 EEL = 341137.9374 VDWAALS = 229711.8528 EELEC = -2879304.0440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4664E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 71000 TIME(PS) = 91971.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644237.0259 EKtot = 487258.6156 EPtot = -2131495.6415 BOND = 20413.7982 ANGLE = 54516.2821 DIHED = 76039.1059 1-4 NB = 25212.2534 1-4 EEL = 341187.3918 VDWAALS = 230295.7289 EELEC = -2879160.2018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4994E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 72000 TIME(PS) = 91972.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644233.1405 EKtot = 487040.4286 EPtot = -2131273.5690 BOND = 20562.0398 ANGLE = 54478.4431 DIHED = 76121.4902 1-4 NB = 25175.6172 1-4 EEL = 340971.6868 VDWAALS = 230040.5749 EELEC = -2878623.4209 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4987E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 73000 TIME(PS) = 91973.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644229.1737 EKtot = 488394.0701 EPtot = -2132623.2439 BOND = 20500.6107 ANGLE = 54504.1763 DIHED = 76147.3479 1-4 NB = 25166.3062 1-4 EEL = 341307.3563 VDWAALS = 230731.5892 EELEC = -2880980.6305 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 74000 TIME(PS) = 91974.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644230.4506 EKtot = 487813.7735 EPtot = -2132044.2241 BOND = 20584.8753 ANGLE = 54319.6638 DIHED = 76061.2038 1-4 NB = 25154.9615 1-4 EEL = 341105.9079 VDWAALS = 231389.6739 EELEC = -2880660.5102 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4884E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 75000 TIME(PS) = 91975.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644235.1921 EKtot = 488254.3364 EPtot = -2132489.5285 BOND = 20510.5828 ANGLE = 54250.2922 DIHED = 76045.5750 1-4 NB = 25292.5274 1-4 EEL = 341260.2878 VDWAALS = 231204.3595 EELEC = -2881053.1531 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 76000 TIME(PS) = 91976.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644227.9648 EKtot = 487740.3930 EPtot = -2131968.3577 BOND = 20415.9221 ANGLE = 54494.7889 DIHED = 76092.2800 1-4 NB = 25257.9969 1-4 EEL = 341411.3928 VDWAALS = 230225.4280 EELEC = -2879866.1665 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4352E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 77000 TIME(PS) = 91977.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644233.3043 EKtot = 488149.7081 EPtot = -2132383.0124 BOND = 20445.9803 ANGLE = 54313.1947 DIHED = 76182.0777 1-4 NB = 25254.9079 1-4 EEL = 341064.2442 VDWAALS = 229787.0821 EELEC = -2879430.4993 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 78000 TIME(PS) = 91978.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644231.9368 EKtot = 487889.4994 EPtot = -2132121.4362 BOND = 20431.7810 ANGLE = 54578.9397 DIHED = 76200.2239 1-4 NB = 25286.7994 1-4 EEL = 341288.1766 VDWAALS = 230787.5357 EELEC = -2880694.8925 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4595E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 79000 TIME(PS) = 91979.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644231.5181 EKtot = 487829.8330 EPtot = -2132061.3511 BOND = 20475.3114 ANGLE = 54361.1446 DIHED = 76228.5759 1-4 NB = 25181.7821 1-4 EEL = 341391.5854 VDWAALS = 230708.4244 EELEC = -2880408.1749 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 80000 TIME(PS) = 91980.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644230.3484 EKtot = 487958.3778 EPtot = -2132188.7263 BOND = 20505.8064 ANGLE = 54472.3282 DIHED = 76206.6688 1-4 NB = 25233.5290 1-4 EEL = 341122.3712 VDWAALS = 229627.5417 EELEC = -2879356.9716 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4936E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 81000 TIME(PS) = 91981.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644235.2613 EKtot = 487850.2907 EPtot = -2132085.5520 BOND = 20252.1194 ANGLE = 54468.5410 DIHED = 76244.8563 1-4 NB = 25211.3953 1-4 EEL = 341106.1330 VDWAALS = 230321.6119 EELEC = -2879690.2088 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 82000 TIME(PS) = 91982.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644233.0249 EKtot = 487175.6170 EPtot = -2131408.6420 BOND = 20614.6286 ANGLE = 54017.1079 DIHED = 76251.1863 1-4 NB = 25383.5055 1-4 EEL = 341030.8510 VDWAALS = 231581.2524 EELEC = -2880287.1738 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5097E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 83000 TIME(PS) = 91983.000 TEMP(K) = 319.13 PRESS = 0.0 Etot = -1644232.5438 EKtot = 488185.9830 EPtot = -2132418.5269 BOND = 20405.5281 ANGLE = 54783.8974 DIHED = 76216.4951 1-4 NB = 25227.1574 1-4 EEL = 341017.6060 VDWAALS = 230613.0354 EELEC = -2880682.2463 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 84000 TIME(PS) = 91984.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644227.5274 EKtot = 487350.5259 EPtot = -2131578.0532 BOND = 20504.3773 ANGLE = 54527.6429 DIHED = 76215.8034 1-4 NB = 25173.6404 1-4 EEL = 341316.3412 VDWAALS = 230342.3577 EELEC = -2879658.2161 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 85000 TIME(PS) = 91985.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644233.2531 EKtot = 487702.4255 EPtot = -2131935.6786 BOND = 20536.4404 ANGLE = 54646.1522 DIHED = 76141.3502 1-4 NB = 25256.5548 1-4 EEL = 341066.3453 VDWAALS = 229599.0192 EELEC = -2879181.5407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 86000 TIME(PS) = 91986.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644231.9187 EKtot = 488021.0150 EPtot = -2132252.9337 BOND = 20683.3736 ANGLE = 54626.6720 DIHED = 76292.8259 1-4 NB = 25257.8377 1-4 EEL = 341071.8219 VDWAALS = 231902.1451 EELEC = -2882087.6100 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4203E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 87000 TIME(PS) = 91987.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644235.9971 EKtot = 488355.2255 EPtot = -2132591.2226 BOND = 20494.3670 ANGLE = 54715.8545 DIHED = 76327.5461 1-4 NB = 25338.3239 1-4 EEL = 340799.6490 VDWAALS = 231201.9907 EELEC = -2881468.9538 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4717E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 88000 TIME(PS) = 91988.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644233.2145 EKtot = 488030.0680 EPtot = -2132263.2825 BOND = 20467.4978 ANGLE = 54262.0520 DIHED = 76292.7591 1-4 NB = 25252.4500 1-4 EEL = 341438.0084 VDWAALS = 230211.4375 EELEC = -2880187.4873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 89000 TIME(PS) = 91989.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644229.4473 EKtot = 487925.0458 EPtot = -2132154.4931 BOND = 20600.6081 ANGLE = 54433.0478 DIHED = 76310.8820 1-4 NB = 25189.0174 1-4 EEL = 341098.9020 VDWAALS = 231862.7081 EELEC = -2881649.6586 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 90000 TIME(PS) = 91990.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644231.4338 EKtot = 488237.8029 EPtot = -2132469.2367 BOND = 20511.9802 ANGLE = 54430.9219 DIHED = 76298.3065 1-4 NB = 25195.8588 1-4 EEL = 341051.1146 VDWAALS = 231939.0517 EELEC = -2881896.4705 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4866E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 91000 TIME(PS) = 91991.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644230.0736 EKtot = 487504.8527 EPtot = -2131734.9263 BOND = 20291.4087 ANGLE = 54357.4347 DIHED = 76272.4632 1-4 NB = 25309.6373 1-4 EEL = 340850.2402 VDWAALS = 229667.0746 EELEC = -2878483.1850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4905E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 92000 TIME(PS) = 91992.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644226.8636 EKtot = 487684.1675 EPtot = -2131911.0311 BOND = 20521.7047 ANGLE = 54452.8134 DIHED = 76253.7270 1-4 NB = 25226.8300 1-4 EEL = 341145.1567 VDWAALS = 230097.8412 EELEC = -2879609.1041 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 93000 TIME(PS) = 91993.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644229.6144 EKtot = 487734.7644 EPtot = -2131964.3789 BOND = 20542.0053 ANGLE = 54264.6095 DIHED = 76307.5124 1-4 NB = 25395.9785 1-4 EEL = 341245.1471 VDWAALS = 230201.5669 EELEC = -2879921.1987 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4993E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 94000 TIME(PS) = 91994.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644231.4976 EKtot = 487991.6034 EPtot = -2132223.1009 BOND = 20534.4478 ANGLE = 54347.5033 DIHED = 76227.9889 1-4 NB = 25113.9927 1-4 EEL = 341108.4378 VDWAALS = 231474.7381 EELEC = -2881030.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4849E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 95000 TIME(PS) = 91995.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644231.5434 EKtot = 488024.1191 EPtot = -2132255.6624 BOND = 20523.0294 ANGLE = 54265.7239 DIHED = 76383.8032 1-4 NB = 25087.3619 1-4 EEL = 340777.9050 VDWAALS = 231535.1590 EELEC = -2880828.6449 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 96000 TIME(PS) = 91996.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644235.8311 EKtot = 488297.5720 EPtot = -2132533.4031 BOND = 20453.5761 ANGLE = 54266.8573 DIHED = 76364.4009 1-4 NB = 25194.3207 1-4 EEL = 341031.7224 VDWAALS = 231157.0904 EELEC = -2881001.3710 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4660E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 97000 TIME(PS) = 91997.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644232.5287 EKtot = 487281.8007 EPtot = -2131514.3294 BOND = 20554.8154 ANGLE = 54325.0562 DIHED = 76137.2355 1-4 NB = 25151.3877 1-4 EEL = 341274.3678 VDWAALS = 231304.0778 EELEC = -2880261.2699 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4922E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 98000 TIME(PS) = 91998.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644232.6092 EKtot = 487829.3416 EPtot = -2132061.9508 BOND = 20280.5961 ANGLE = 54593.9619 DIHED = 76372.4826 1-4 NB = 25275.9523 1-4 EEL = 341168.4553 VDWAALS = 230529.6463 EELEC = -2880283.0454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 99000 TIME(PS) = 91999.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644237.1540 EKtot = 487507.9408 EPtot = -2131745.0948 BOND = 20651.0599 ANGLE = 54293.1584 DIHED = 76083.4170 1-4 NB = 25236.5433 1-4 EEL = 341351.9753 VDWAALS = 229829.3491 EELEC = -2879190.5977 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4953E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 100000 TIME(PS) = 92000.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644231.4470 EKtot = 488276.1588 EPtot = -2132507.6058 BOND = 20482.7716 ANGLE = 54773.2107 DIHED = 76324.1660 1-4 NB = 25191.7549 1-4 EEL = 341107.8151 VDWAALS = 231447.8539 EELEC = -2881835.1781 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5035E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 101000 TIME(PS) = 92001.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644234.2658 EKtot = 487902.9698 EPtot = -2132137.2356 BOND = 20376.2695 ANGLE = 54743.4943 DIHED = 76367.2417 1-4 NB = 25224.7938 1-4 EEL = 341189.2432 VDWAALS = 231132.8774 EELEC = -2881171.1555 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4362E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 102000 TIME(PS) = 92002.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644231.9402 EKtot = 487241.8814 EPtot = -2131473.8216 BOND = 20625.8443 ANGLE = 54407.1315 DIHED = 76278.8362 1-4 NB = 25346.0343 1-4 EEL = 341396.4217 VDWAALS = 229504.3112 EELEC = -2879032.4007 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 103000 TIME(PS) = 92003.000 TEMP(K) = 318.34 PRESS = 0.0 Etot = -1644237.0739 EKtot = 486975.7294 EPtot = -2131212.8033 BOND = 20474.0207 ANGLE = 54582.7515 DIHED = 76284.1201 1-4 NB = 25286.4938 1-4 EEL = 341413.1026 VDWAALS = 229795.5343 EELEC = -2879048.8263 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5065E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 104000 TIME(PS) = 92004.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644232.5830 EKtot = 487621.5762 EPtot = -2131854.1592 BOND = 20566.4762 ANGLE = 54388.2378 DIHED = 76093.1540 1-4 NB = 25277.2882 1-4 EEL = 341398.9021 VDWAALS = 232075.2715 EELEC = -2881653.4890 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4606E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 105000 TIME(PS) = 92005.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644230.5862 EKtot = 487861.7819 EPtot = -2132092.3681 BOND = 20459.9715 ANGLE = 54705.7353 DIHED = 76206.9412 1-4 NB = 25150.4024 1-4 EEL = 341211.4925 VDWAALS = 229886.1852 EELEC = -2879713.0962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4755E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 106000 TIME(PS) = 92006.000 TEMP(K) = 319.44 PRESS = 0.0 Etot = -1644236.8272 EKtot = 488651.3749 EPtot = -2132888.2022 BOND = 20555.4379 ANGLE = 54343.6112 DIHED = 76215.8789 1-4 NB = 25269.6872 1-4 EEL = 341305.7937 VDWAALS = 231441.3065 EELEC = -2882019.9175 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4510E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 107000 TIME(PS) = 92007.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644232.5084 EKtot = 488009.7634 EPtot = -2132242.2718 BOND = 20258.1032 ANGLE = 54622.9290 DIHED = 76108.6039 1-4 NB = 25230.3445 1-4 EEL = 341213.4053 VDWAALS = 229568.4897 EELEC = -2879244.1473 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 108000 TIME(PS) = 92008.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644232.9077 EKtot = 488217.7517 EPtot = -2132450.6594 BOND = 20548.6950 ANGLE = 54385.0588 DIHED = 76176.4730 1-4 NB = 25114.8318 1-4 EEL = 341291.1696 VDWAALS = 231274.7065 EELEC = -2881241.5941 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4726E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 109000 TIME(PS) = 92009.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644232.4728 EKtot = 487584.8052 EPtot = -2131817.2780 BOND = 20577.1965 ANGLE = 54510.5599 DIHED = 76167.6075 1-4 NB = 25171.7776 1-4 EEL = 341190.7550 VDWAALS = 230776.5465 EELEC = -2880211.7210 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 110000 TIME(PS) = 92010.000 TEMP(K) = 319.49 PRESS = 0.0 Etot = -1644243.0272 EKtot = 488726.0100 EPtot = -2132969.0371 BOND = 20437.0136 ANGLE = 54292.1395 DIHED = 76261.5459 1-4 NB = 25394.0713 1-4 EEL = 341327.1461 VDWAALS = 230180.2566 EELEC = -2880861.2101 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 111000 TIME(PS) = 92011.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644236.2682 EKtot = 488159.9252 EPtot = -2132396.1934 BOND = 20474.5725 ANGLE = 54181.9671 DIHED = 76307.8572 1-4 NB = 25239.1260 1-4 EEL = 341209.0319 VDWAALS = 230377.7538 EELEC = -2880186.5018 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 112000 TIME(PS) = 92012.000 TEMP(K) = 318.46 PRESS = 0.0 Etot = -1644231.0305 EKtot = 487158.3274 EPtot = -2131389.3579 BOND = 20591.8235 ANGLE = 54349.5508 DIHED = 76152.1952 1-4 NB = 25280.0066 1-4 EEL = 340872.4073 VDWAALS = 230251.9875 EELEC = -2878887.3288 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 113000 TIME(PS) = 92013.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644227.5956 EKtot = 487629.7921 EPtot = -2131857.3876 BOND = 20442.1915 ANGLE = 54462.5837 DIHED = 76162.4763 1-4 NB = 25289.3041 1-4 EEL = 341150.2558 VDWAALS = 231470.8945 EELEC = -2880835.0934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4458E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 114000 TIME(PS) = 92014.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644230.2628 EKtot = 487900.7808 EPtot = -2132131.0436 BOND = 20669.6318 ANGLE = 54136.0533 DIHED = 76157.3527 1-4 NB = 25276.1045 1-4 EEL = 341033.9269 VDWAALS = 229773.6435 EELEC = -2879177.7563 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5110E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 115000 TIME(PS) = 92015.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644229.1709 EKtot = 488232.8221 EPtot = -2132461.9929 BOND = 20465.7704 ANGLE = 54462.4227 DIHED = 76042.7864 1-4 NB = 25196.5243 1-4 EEL = 341054.4464 VDWAALS = 230357.5177 EELEC = -2880041.4609 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4531E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 116000 TIME(PS) = 92016.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644228.1797 EKtot = 488216.9155 EPtot = -2132445.0952 BOND = 20487.7402 ANGLE = 54425.6537 DIHED = 76019.8467 1-4 NB = 25087.0058 1-4 EEL = 341273.3983 VDWAALS = 230839.1120 EELEC = -2880577.8519 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 117000 TIME(PS) = 92017.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644230.1934 EKtot = 488484.9152 EPtot = -2132715.1086 BOND = 20553.5790 ANGLE = 53981.7080 DIHED = 76095.4638 1-4 NB = 25380.2440 1-4 EEL = 341241.3805 VDWAALS = 231371.1981 EELEC = -2881338.6819 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 118000 TIME(PS) = 92018.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644233.0490 EKtot = 488360.5735 EPtot = -2132593.6225 BOND = 20508.6910 ANGLE = 54340.2093 DIHED = 76273.9536 1-4 NB = 25244.5425 1-4 EEL = 341347.6498 VDWAALS = 231062.8002 EELEC = -2881371.4689 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4721E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 119000 TIME(PS) = 92019.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644235.2709 EKtot = 487758.1418 EPtot = -2131993.4127 BOND = 20318.0237 ANGLE = 54411.2533 DIHED = 76134.7001 1-4 NB = 25275.6453 1-4 EEL = 341142.3905 VDWAALS = 230573.8503 EELEC = -2879849.2759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4758E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 120000 TIME(PS) = 92020.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644231.8420 EKtot = 487701.1515 EPtot = -2131932.9935 BOND = 20482.0485 ANGLE = 54564.7510 DIHED = 76195.1969 1-4 NB = 25203.9401 1-4 EEL = 341203.8381 VDWAALS = 229758.0968 EELEC = -2879340.8649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4434E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 121000 TIME(PS) = 92021.000 TEMP(K) = 318.41 PRESS = 0.0 Etot = -1644233.0260 EKtot = 487087.5317 EPtot = -2131320.5577 BOND = 20541.8312 ANGLE = 54340.2557 DIHED = 76175.3053 1-4 NB = 25160.8164 1-4 EEL = 341149.2822 VDWAALS = 230410.0853 EELEC = -2879098.1337 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4732E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 122000 TIME(PS) = 92022.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644229.0507 EKtot = 487202.3220 EPtot = -2131431.3727 BOND = 20475.1756 ANGLE = 54495.2870 DIHED = 76264.6095 1-4 NB = 25313.8588 1-4 EEL = 341135.2796 VDWAALS = 230185.6342 EELEC = -2879301.2174 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4481E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 123000 TIME(PS) = 92023.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644233.6180 EKtot = 487462.5781 EPtot = -2131696.1960 BOND = 20366.9207 ANGLE = 54644.1724 DIHED = 76190.5030 1-4 NB = 25271.1713 1-4 EEL = 341181.8660 VDWAALS = 230040.0409 EELEC = -2879390.8703 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4525E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 124000 TIME(PS) = 92024.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644227.0942 EKtot = 487295.1983 EPtot = -2131522.2925 BOND = 20372.6761 ANGLE = 54260.8421 DIHED = 76196.3153 1-4 NB = 25227.0819 1-4 EEL = 341131.8990 VDWAALS = 230018.6644 EELEC = -2878729.7712 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 125000 TIME(PS) = 92025.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644231.3039 EKtot = 488431.1982 EPtot = -2132662.5021 BOND = 20285.9727 ANGLE = 54445.5951 DIHED = 76086.6860 1-4 NB = 25293.9592 1-4 EEL = 341263.5217 VDWAALS = 230467.5200 EELEC = -2880505.7568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 126000 TIME(PS) = 92026.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644226.4094 EKtot = 487632.2334 EPtot = -2131858.6428 BOND = 20402.9063 ANGLE = 54712.2615 DIHED = 76168.7069 1-4 NB = 25200.0983 1-4 EEL = 340982.1883 VDWAALS = 232196.7720 EELEC = -2881521.5761 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 127000 TIME(PS) = 92027.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644227.8543 EKtot = 487953.9021 EPtot = -2132181.7565 BOND = 20462.1198 ANGLE = 54572.6457 DIHED = 76178.8610 1-4 NB = 25303.1926 1-4 EEL = 341034.6100 VDWAALS = 229428.6903 EELEC = -2879161.8759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4670E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 128000 TIME(PS) = 92028.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644232.3269 EKtot = 488586.4305 EPtot = -2132818.7573 BOND = 20468.0764 ANGLE = 54160.9803 DIHED = 76110.4924 1-4 NB = 25253.9093 1-4 EEL = 341183.4071 VDWAALS = 230884.0888 EELEC = -2880879.7117 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 129000 TIME(PS) = 92029.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644232.7917 EKtot = 487139.7126 EPtot = -2131372.5043 BOND = 20294.4006 ANGLE = 54383.2934 DIHED = 76369.8983 1-4 NB = 25357.1422 1-4 EEL = 341107.8258 VDWAALS = 229608.5755 EELEC = -2878493.6400 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4631E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 130000 TIME(PS) = 92030.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644229.7000 EKtot = 487891.0571 EPtot = -2132120.7571 BOND = 20531.0950 ANGLE = 54484.2028 DIHED = 76197.6929 1-4 NB = 25317.5101 1-4 EEL = 340993.4003 VDWAALS = 230500.1007 EELEC = -2880144.7589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 131000 TIME(PS) = 92031.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644233.6015 EKtot = 487615.8097 EPtot = -2131849.4111 BOND = 20510.4217 ANGLE = 54212.4465 DIHED = 76192.0968 1-4 NB = 25230.3439 1-4 EEL = 340993.5025 VDWAALS = 230589.8701 EELEC = -2879578.0926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5048E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 132000 TIME(PS) = 92032.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644237.1367 EKtot = 488408.3106 EPtot = -2132645.4474 BOND = 20597.1841 ANGLE = 54272.5964 DIHED = 76201.9840 1-4 NB = 25199.5525 1-4 EEL = 341211.6608 VDWAALS = 230291.9176 EELEC = -2880420.3427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4454E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 133000 TIME(PS) = 92033.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644232.9101 EKtot = 488122.9631 EPtot = -2132355.8733 BOND = 20443.2092 ANGLE = 54290.6100 DIHED = 76222.7791 1-4 NB = 25230.7168 1-4 EEL = 341294.3968 VDWAALS = 230192.7793 EELEC = -2880030.3645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4643E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 134000 TIME(PS) = 92034.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644229.6432 EKtot = 487246.7382 EPtot = -2131476.3813 BOND = 20457.0984 ANGLE = 54289.0465 DIHED = 76216.1656 1-4 NB = 25312.9070 1-4 EEL = 341159.1305 VDWAALS = 231174.8285 EELEC = -2880085.5578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 135000 TIME(PS) = 92035.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644223.2049 EKtot = 487394.2489 EPtot = -2131617.4538 BOND = 20678.4712 ANGLE = 54251.9483 DIHED = 76324.0327 1-4 NB = 25195.5518 1-4 EEL = 341334.3805 VDWAALS = 230644.0810 EELEC = -2880045.9192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4795E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 136000 TIME(PS) = 92036.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644229.2755 EKtot = 487943.7057 EPtot = -2132172.9812 BOND = 20597.4102 ANGLE = 54413.2766 DIHED = 76237.0955 1-4 NB = 25211.3833 1-4 EEL = 341344.8277 VDWAALS = 231329.0384 EELEC = -2881306.0129 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 137000 TIME(PS) = 92037.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644229.2989 EKtot = 488060.9895 EPtot = -2132290.2884 BOND = 20429.5723 ANGLE = 54505.4673 DIHED = 76140.3047 1-4 NB = 25083.0719 1-4 EEL = 341093.4706 VDWAALS = 231276.9267 EELEC = -2880819.1020 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 138000 TIME(PS) = 92038.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644230.3127 EKtot = 488274.7985 EPtot = -2132505.1112 BOND = 20422.3821 ANGLE = 54300.6116 DIHED = 76502.2576 1-4 NB = 25208.0585 1-4 EEL = 340980.3048 VDWAALS = 230457.5652 EELEC = -2880376.2910 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4578E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 139000 TIME(PS) = 92039.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644226.6353 EKtot = 488051.5849 EPtot = -2132278.2202 BOND = 20494.5778 ANGLE = 54313.7561 DIHED = 76332.5884 1-4 NB = 25166.4994 1-4 EEL = 341035.8604 VDWAALS = 229404.2526 EELEC = -2879025.7549 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 140000 TIME(PS) = 92040.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644233.0503 EKtot = 488081.4366 EPtot = -2132314.4869 BOND = 20275.1669 ANGLE = 54305.5796 DIHED = 76361.0955 1-4 NB = 25367.6385 1-4 EEL = 341349.0302 VDWAALS = 231857.1511 EELEC = -2881830.1487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5143E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 141000 TIME(PS) = 92041.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644227.4796 EKtot = 487717.5461 EPtot = -2131945.0257 BOND = 20640.3633 ANGLE = 54273.4964 DIHED = 76177.0822 1-4 NB = 25147.9072 1-4 EEL = 341094.6570 VDWAALS = 230613.9972 EELEC = -2879892.5290 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 142000 TIME(PS) = 92042.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644227.2244 EKtot = 488337.1892 EPtot = -2132564.4136 BOND = 20445.7578 ANGLE = 54186.0727 DIHED = 76250.0127 1-4 NB = 25238.4133 1-4 EEL = 341468.6639 VDWAALS = 231086.0521 EELEC = -2881239.3861 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 143000 TIME(PS) = 92043.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644229.5195 EKtot = 487488.1981 EPtot = -2131717.7176 BOND = 20506.7856 ANGLE = 54583.0123 DIHED = 76064.7954 1-4 NB = 25327.8258 1-4 EEL = 341081.1950 VDWAALS = 230241.4643 EELEC = -2879522.7961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4834E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 144000 TIME(PS) = 92044.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644232.6072 EKtot = 488115.4655 EPtot = -2132348.0727 BOND = 20540.4721 ANGLE = 54313.2170 DIHED = 76279.5608 1-4 NB = 25166.7314 1-4 EEL = 341177.2865 VDWAALS = 230920.3434 EELEC = -2880745.6838 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4984E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 145000 TIME(PS) = 92045.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644232.5618 EKtot = 487354.1299 EPtot = -2131586.6917 BOND = 20432.8739 ANGLE = 54428.8847 DIHED = 76157.1274 1-4 NB = 25192.3977 1-4 EEL = 341184.4192 VDWAALS = 229848.5430 EELEC = -2878830.9375 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4762E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 146000 TIME(PS) = 92046.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644230.6250 EKtot = 487671.9209 EPtot = -2131902.5459 BOND = 20504.0700 ANGLE = 54094.8391 DIHED = 76204.9396 1-4 NB = 25293.7101 1-4 EEL = 341540.8719 VDWAALS = 229957.1314 EELEC = -2879498.1080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4941E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 147000 TIME(PS) = 92047.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644229.8319 EKtot = 487811.2295 EPtot = -2132041.0614 BOND = 20546.3880 ANGLE = 54521.5693 DIHED = 76145.6731 1-4 NB = 25294.6411 1-4 EEL = 340941.5126 VDWAALS = 229930.7161 EELEC = -2879421.5616 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4737E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 148000 TIME(PS) = 92048.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644231.1923 EKtot = 487904.4181 EPtot = -2132135.6104 BOND = 20463.4460 ANGLE = 54361.8185 DIHED = 76166.9614 1-4 NB = 25309.5820 1-4 EEL = 340837.4570 VDWAALS = 230280.8747 EELEC = -2879555.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4779E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 149000 TIME(PS) = 92049.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644227.1606 EKtot = 487629.7277 EPtot = -2131856.8883 BOND = 20508.4388 ANGLE = 54436.6086 DIHED = 76290.3793 1-4 NB = 25131.2792 1-4 EEL = 341122.3978 VDWAALS = 229787.3866 EELEC = -2879133.3787 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 150000 TIME(PS) = 92050.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644237.1204 EKtot = 488152.4029 EPtot = -2132389.5233 BOND = 20466.1299 ANGLE = 54141.4070 DIHED = 76062.3474 1-4 NB = 25253.4231 1-4 EEL = 341382.6692 VDWAALS = 230901.1786 EELEC = -2880596.6785 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 151000 TIME(PS) = 92051.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644231.6625 EKtot = 488539.3360 EPtot = -2132770.9985 BOND = 20647.1960 ANGLE = 54179.1210 DIHED = 76135.4908 1-4 NB = 25117.1744 1-4 EEL = 340715.9116 VDWAALS = 230463.9567 EELEC = -2880029.8490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 152000 TIME(PS) = 92052.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644228.9288 EKtot = 487991.7409 EPtot = -2132220.6697 BOND = 20420.3007 ANGLE = 54526.3376 DIHED = 76276.7974 1-4 NB = 25332.2951 1-4 EEL = 340818.4432 VDWAALS = 230913.2415 EELEC = -2880508.0852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 153000 TIME(PS) = 92053.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644230.6709 EKtot = 487945.4688 EPtot = -2132176.1397 BOND = 20435.9253 ANGLE = 54574.0534 DIHED = 76106.6027 1-4 NB = 25231.0889 1-4 EEL = 341280.1617 VDWAALS = 230618.3530 EELEC = -2880422.3248 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 154000 TIME(PS) = 92054.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644236.8632 EKtot = 487622.4476 EPtot = -2131859.3108 BOND = 20270.4331 ANGLE = 54438.8532 DIHED = 76312.8380 1-4 NB = 25279.0347 1-4 EEL = 341293.6986 VDWAALS = 229301.0562 EELEC = -2878755.2247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4730E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 155000 TIME(PS) = 92055.000 TEMP(K) = 319.22 PRESS = 0.0 Etot = -1644231.9512 EKtot = 488319.1474 EPtot = -2132551.0986 BOND = 20614.5537 ANGLE = 54581.5822 DIHED = 76256.6599 1-4 NB = 25239.7111 1-4 EEL = 341160.1435 VDWAALS = 231575.9257 EELEC = -2881979.6747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4706E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 156000 TIME(PS) = 92056.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644229.8834 EKtot = 487690.3550 EPtot = -2131920.2385 BOND = 20440.2602 ANGLE = 54391.1745 DIHED = 76237.5004 1-4 NB = 25297.6348 1-4 EEL = 341543.1859 VDWAALS = 230513.4957 EELEC = -2880343.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4638E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 157000 TIME(PS) = 92057.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644231.5181 EKtot = 487751.1192 EPtot = -2131982.6373 BOND = 20388.6420 ANGLE = 54269.3348 DIHED = 76244.3161 1-4 NB = 25309.1077 1-4 EEL = 341134.1630 VDWAALS = 230310.2847 EELEC = -2879638.4854 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) = 92058.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644225.8943 EKtot = 487351.5972 EPtot = -2131577.4914 BOND = 20574.1417 ANGLE = 54382.2056 DIHED = 76345.1223 1-4 NB = 25372.2571 1-4 EEL = 341297.7287 VDWAALS = 230886.9174 EELEC = -2880435.8642 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4640E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 159000 TIME(PS) = 92059.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644233.2519 EKtot = 488513.6851 EPtot = -2132746.9370 BOND = 20493.9350 ANGLE = 54218.4153 DIHED = 76136.0657 1-4 NB = 25339.5134 1-4 EEL = 341168.6449 VDWAALS = 231847.9945 EELEC = -2881951.5059 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4527E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 160000 TIME(PS) = 92060.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644229.7795 EKtot = 487748.7369 EPtot = -2131978.5164 BOND = 20519.4529 ANGLE = 54469.6043 DIHED = 76151.7257 1-4 NB = 25213.9355 1-4 EEL = 341052.8490 VDWAALS = 231068.5059 EELEC = -2880454.5898 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 161000 TIME(PS) = 92061.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644230.8119 EKtot = 487562.0149 EPtot = -2131792.8268 BOND = 20511.1612 ANGLE = 54230.2164 DIHED = 76221.8690 1-4 NB = 25182.2757 1-4 EEL = 341351.4732 VDWAALS = 230178.1809 EELEC = -2879468.0032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4754E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 162000 TIME(PS) = 92062.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644231.6418 EKtot = 487550.7469 EPtot = -2131782.3888 BOND = 20483.0012 ANGLE = 54406.4543 DIHED = 76174.0083 1-4 NB = 25335.2702 1-4 EEL = 341467.6594 VDWAALS = 231128.4032 EELEC = -2880777.1854 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4933E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 163000 TIME(PS) = 92063.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644231.9697 EKtot = 488102.1856 EPtot = -2132334.1553 BOND = 20436.7027 ANGLE = 54459.8357 DIHED = 76177.4451 1-4 NB = 25207.5497 1-4 EEL = 340867.0177 VDWAALS = 230351.4021 EELEC = -2879834.1084 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 164000 TIME(PS) = 92064.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644234.2177 EKtot = 488297.1842 EPtot = -2132531.4019 BOND = 20508.8037 ANGLE = 54429.4405 DIHED = 76025.4354 1-4 NB = 25239.9287 1-4 EEL = 341272.8407 VDWAALS = 230856.3175 EELEC = -2880864.1686 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4761E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 165000 TIME(PS) = 92065.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644233.4754 EKtot = 487748.3567 EPtot = -2131981.8321 BOND = 20467.0568 ANGLE = 54486.4905 DIHED = 76222.4839 1-4 NB = 25201.9359 1-4 EEL = 341187.2222 VDWAALS = 229941.6657 EELEC = -2879488.6871 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 166000 TIME(PS) = 92066.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644235.0542 EKtot = 488074.2493 EPtot = -2132309.3035 BOND = 20586.5460 ANGLE = 54140.2459 DIHED = 76278.2301 1-4 NB = 25109.7531 1-4 EEL = 341251.8947 VDWAALS = 231852.8569 EELEC = -2881528.8302 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4585E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 167000 TIME(PS) = 92067.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644225.3389 EKtot = 487860.3838 EPtot = -2132085.7227 BOND = 20523.8362 ANGLE = 54606.4594 DIHED = 76210.0836 1-4 NB = 25196.5953 1-4 EEL = 341063.6747 VDWAALS = 229831.2023 EELEC = -2879517.5742 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4790E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 168000 TIME(PS) = 92068.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644228.6962 EKtot = 487970.5305 EPtot = -2132199.2267 BOND = 20553.1109 ANGLE = 54287.9264 DIHED = 76071.8961 1-4 NB = 25195.7968 1-4 EEL = 341270.3984 VDWAALS = 230916.8195 EELEC = -2880495.1748 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4396E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 169000 TIME(PS) = 92069.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644232.3057 EKtot = 487544.7048 EPtot = -2131777.0105 BOND = 20383.6860 ANGLE = 54550.1886 DIHED = 76181.7400 1-4 NB = 25126.4242 1-4 EEL = 341293.7584 VDWAALS = 230609.6450 EELEC = -2879922.4527 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4729E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 170000 TIME(PS) = 92070.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644232.5904 EKtot = 488478.2091 EPtot = -2132710.7995 BOND = 20511.6160 ANGLE = 54148.0358 DIHED = 76217.4302 1-4 NB = 25193.6966 1-4 EEL = 341132.8462 VDWAALS = 231062.6901 EELEC = -2880977.1143 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4724E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 171000 TIME(PS) = 92071.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644229.4026 EKtot = 487963.5167 EPtot = -2132192.9193 BOND = 20344.8774 ANGLE = 54418.7437 DIHED = 76065.0237 1-4 NB = 25259.2102 1-4 EEL = 341158.6264 VDWAALS = 231528.5889 EELEC = -2880967.9897 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4885E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 172000 TIME(PS) = 92072.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644232.8352 EKtot = 487880.0893 EPtot = -2132112.9246 BOND = 20558.8185 ANGLE = 54103.2849 DIHED = 76274.2237 1-4 NB = 25250.6062 1-4 EEL = 340899.5512 VDWAALS = 229734.4134 EELEC = -2878933.8225 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4975E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 173000 TIME(PS) = 92073.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644234.3795 EKtot = 488194.6278 EPtot = -2132429.0072 BOND = 20329.2665 ANGLE = 54370.3787 DIHED = 76213.2410 1-4 NB = 25306.3925 1-4 EEL = 341263.4739 VDWAALS = 229666.3158 EELEC = -2879578.0757 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4587E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 174000 TIME(PS) = 92074.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644225.8700 EKtot = 488347.0855 EPtot = -2132572.9555 BOND = 20582.6398 ANGLE = 54618.5344 DIHED = 76258.7506 1-4 NB = 25113.0604 1-4 EEL = 340973.2123 VDWAALS = 230258.3414 EELEC = -2880377.4945 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 175000 TIME(PS) = 92075.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644235.1530 EKtot = 487620.8029 EPtot = -2131855.9560 BOND = 20551.8835 ANGLE = 54111.3454 DIHED = 76107.0175 1-4 NB = 25259.0387 1-4 EEL = 341023.5371 VDWAALS = 232140.0357 EELEC = -2881048.8139 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 176000 TIME(PS) = 92076.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644231.1309 EKtot = 488154.4114 EPtot = -2132385.5422 BOND = 20343.2961 ANGLE = 54408.9386 DIHED = 76070.0006 1-4 NB = 25318.2207 1-4 EEL = 341360.7824 VDWAALS = 230996.7816 EELEC = -2880883.5622 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4646E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 177000 TIME(PS) = 92077.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644224.9607 EKtot = 487570.4375 EPtot = -2131795.3982 BOND = 20566.9523 ANGLE = 54560.8393 DIHED = 76422.1961 1-4 NB = 25238.9870 1-4 EEL = 341109.3607 VDWAALS = 230642.7109 EELEC = -2880336.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 178000 TIME(PS) = 92078.000 TEMP(K) = 318.37 PRESS = 0.0 Etot = -1644227.6967 EKtot = 487013.7345 EPtot = -2131241.4311 BOND = 20622.0176 ANGLE = 54699.3667 DIHED = 76116.0788 1-4 NB = 25226.9276 1-4 EEL = 341083.1304 VDWAALS = 231317.4411 EELEC = -2880306.3935 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4515E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 179000 TIME(PS) = 92079.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644230.2142 EKtot = 487837.6222 EPtot = -2132067.8365 BOND = 20552.3023 ANGLE = 54400.1642 DIHED = 76149.0080 1-4 NB = 25240.5262 1-4 EEL = 341365.0014 VDWAALS = 229155.7703 EELEC = -2878930.6090 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4568E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 180000 TIME(PS) = 92080.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644231.2551 EKtot = 487847.3086 EPtot = -2132078.5638 BOND = 20564.1914 ANGLE = 54529.0101 DIHED = 76448.1591 1-4 NB = 25247.7720 1-4 EEL = 341032.1672 VDWAALS = 229492.9207 EELEC = -2879392.7842 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 181000 TIME(PS) = 92081.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644227.2166 EKtot = 487351.1539 EPtot = -2131578.3705 BOND = 20220.0895 ANGLE = 54531.7950 DIHED = 76232.1540 1-4 NB = 25363.1125 1-4 EEL = 341366.5721 VDWAALS = 229175.9255 EELEC = -2878468.0192 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4888E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 182000 TIME(PS) = 92082.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644230.6294 EKtot = 487290.8392 EPtot = -2131521.4687 BOND = 20588.0276 ANGLE = 54662.1698 DIHED = 76119.3203 1-4 NB = 25307.7073 1-4 EEL = 340968.9402 VDWAALS = 230529.7534 EELEC = -2879697.3873 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4853E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 183000 TIME(PS) = 92083.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644230.0755 EKtot = 487717.3411 EPtot = -2131947.4165 BOND = 20624.0913 ANGLE = 54469.1405 DIHED = 76219.6450 1-4 NB = 25206.2329 1-4 EEL = 341230.0919 VDWAALS = 231341.6005 EELEC = -2881038.2187 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4376E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 184000 TIME(PS) = 92084.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644229.4167 EKtot = 487817.2565 EPtot = -2132046.6732 BOND = 20402.5227 ANGLE = 54698.5826 DIHED = 76169.0791 1-4 NB = 25230.4512 1-4 EEL = 341075.5211 VDWAALS = 231123.1765 EELEC = -2880746.0063 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 185000 TIME(PS) = 92085.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644229.5052 EKtot = 487406.7176 EPtot = -2131636.2228 BOND = 20563.9808 ANGLE = 54449.1326 DIHED = 76226.3579 1-4 NB = 25258.0785 1-4 EEL = 341384.5934 VDWAALS = 230334.2254 EELEC = -2879852.5913 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 186000 TIME(PS) = 92086.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644230.5113 EKtot = 487503.2788 EPtot = -2131733.7901 BOND = 20533.1980 ANGLE = 54414.6029 DIHED = 76118.5970 1-4 NB = 25230.1946 1-4 EEL = 341240.2363 VDWAALS = 230155.9264 EELEC = -2879426.5454 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4995E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 187000 TIME(PS) = 92087.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644230.5574 EKtot = 488119.6621 EPtot = -2132350.2195 BOND = 20606.1551 ANGLE = 54594.5111 DIHED = 76236.6076 1-4 NB = 25128.7362 1-4 EEL = 341218.9498 VDWAALS = 229417.4741 EELEC = -2879552.6535 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4647E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 188000 TIME(PS) = 92088.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644232.9876 EKtot = 488379.5701 EPtot = -2132612.5577 BOND = 20457.0844 ANGLE = 54388.1792 DIHED = 76197.7818 1-4 NB = 25137.8474 1-4 EEL = 341206.9340 VDWAALS = 230214.3437 EELEC = -2880214.7281 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4702E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 189000 TIME(PS) = 92089.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644227.9159 EKtot = 488276.9655 EPtot = -2132504.8813 BOND = 20597.9014 ANGLE = 54194.5420 DIHED = 76130.1624 1-4 NB = 25234.5658 1-4 EEL = 340722.3571 VDWAALS = 230377.7647 EELEC = -2879762.1747 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 190000 TIME(PS) = 92090.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644226.6031 EKtot = 487981.5030 EPtot = -2132208.1061 BOND = 20537.6880 ANGLE = 54397.1415 DIHED = 76227.5170 1-4 NB = 25077.8855 1-4 EEL = 341101.1070 VDWAALS = 231700.3621 EELEC = -2881249.8072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5059E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 191000 TIME(PS) = 92091.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644232.8643 EKtot = 487854.4969 EPtot = -2132087.3613 BOND = 20485.5131 ANGLE = 54281.6313 DIHED = 76207.7578 1-4 NB = 25226.0793 1-4 EEL = 341166.4819 VDWAALS = 230060.0391 EELEC = -2879514.8637 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 192000 TIME(PS) = 92092.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644229.3764 EKtot = 487983.5149 EPtot = -2132212.8913 BOND = 20631.4205 ANGLE = 54552.8707 DIHED = 76251.5393 1-4 NB = 25246.2011 1-4 EEL = 341104.8852 VDWAALS = 230810.8915 EELEC = -2880810.6996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4411E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 193000 TIME(PS) = 92093.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644230.4352 EKtot = 487890.4390 EPtot = -2132120.8742 BOND = 20603.0505 ANGLE = 54393.2125 DIHED = 76148.4263 1-4 NB = 25282.7271 1-4 EEL = 341056.2888 VDWAALS = 230946.8065 EELEC = -2880551.3858 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4630E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 194000 TIME(PS) = 92094.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644228.7896 EKtot = 487692.7713 EPtot = -2131921.5608 BOND = 20546.9909 ANGLE = 54603.5520 DIHED = 76108.8073 1-4 NB = 25264.3676 1-4 EEL = 340990.6331 VDWAALS = 231599.3378 EELEC = -2881035.2495 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4467E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 195000 TIME(PS) = 92095.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644232.4798 EKtot = 487527.2924 EPtot = -2131759.7722 BOND = 20634.5243 ANGLE = 54491.3259 DIHED = 76264.6392 1-4 NB = 25182.8488 1-4 EEL = 341003.1989 VDWAALS = 229988.2403 EELEC = -2879324.5496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4571E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 196000 TIME(PS) = 92096.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644231.2224 EKtot = 487931.8950 EPtot = -2132163.1175 BOND = 20397.3534 ANGLE = 54286.7280 DIHED = 76174.7529 1-4 NB = 25244.3983 1-4 EEL = 341283.3733 VDWAALS = 231244.6045 EELEC = -2880794.3278 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 197000 TIME(PS) = 92097.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644226.2235 EKtot = 488087.2235 EPtot = -2132313.4470 BOND = 20534.3833 ANGLE = 54611.7506 DIHED = 76115.4343 1-4 NB = 25198.9215 1-4 EEL = 340928.6396 VDWAALS = 232035.1928 EELEC = -2881737.7691 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4837E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 198000 TIME(PS) = 92098.000 TEMP(K) = 318.13 PRESS = 0.0 Etot = -1644220.5057 EKtot = 486654.3767 EPtot = -2130874.8824 BOND = 20501.8673 ANGLE = 54646.4369 DIHED = 76168.0231 1-4 NB = 25282.0369 1-4 EEL = 341183.2070 VDWAALS = 230749.7948 EELEC = -2879406.2483 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4929E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 199000 TIME(PS) = 92099.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644232.0132 EKtot = 487700.2373 EPtot = -2131932.2504 BOND = 20486.0527 ANGLE = 54361.6155 DIHED = 76246.5653 1-4 NB = 25292.4767 1-4 EEL = 341290.0028 VDWAALS = 230814.7186 EELEC = -2880423.6821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 200000 TIME(PS) = 92100.000 TEMP(K) = 319.48 PRESS = 0.0 Etot = -1644231.0132 EKtot = 488714.6512 EPtot = -2132945.6644 BOND = 20518.5825 ANGLE = 54498.2344 DIHED = 76280.2920 1-4 NB = 25194.1403 1-4 EEL = 340972.2598 VDWAALS = 230253.6605 EELEC = -2880662.8339 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4817E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 201000 TIME(PS) = 92101.000 TEMP(K) = 318.48 PRESS = 0.0 Etot = -1644226.9301 EKtot = 487181.1336 EPtot = -2131408.0636 BOND = 20398.9158 ANGLE = 54580.6086 DIHED = 76238.2080 1-4 NB = 25311.7374 1-4 EEL = 341167.9602 VDWAALS = 230791.9709 EELEC = -2879897.4645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4763E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 202000 TIME(PS) = 92102.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644230.8672 EKtot = 488399.4872 EPtot = -2132630.3544 BOND = 20265.6659 ANGLE = 54675.2802 DIHED = 76107.0660 1-4 NB = 25333.6958 1-4 EEL = 341079.8974 VDWAALS = 230176.6428 EELEC = -2880268.6025 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 203000 TIME(PS) = 92103.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644230.1327 EKtot = 488292.7497 EPtot = -2132522.8825 BOND = 20443.5313 ANGLE = 54514.2921 DIHED = 76165.0305 1-4 NB = 25300.4086 1-4 EEL = 341316.0500 VDWAALS = 230583.1669 EELEC = -2880845.3618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5041E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 204000 TIME(PS) = 92104.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644229.4773 EKtot = 487985.7147 EPtot = -2132215.1921 BOND = 20567.8645 ANGLE = 54414.0258 DIHED = 76241.2387 1-4 NB = 25205.7974 1-4 EEL = 341050.4708 VDWAALS = 230487.4696 EELEC = -2880182.0588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 205000 TIME(PS) = 92105.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644226.8167 EKtot = 487677.5927 EPtot = -2131904.4094 BOND = 20431.6907 ANGLE = 54370.4259 DIHED = 76019.5949 1-4 NB = 25221.8232 1-4 EEL = 341310.3318 VDWAALS = 230211.4192 EELEC = -2879469.6951 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 206000 TIME(PS) = 92106.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644233.0412 EKtot = 487860.0279 EPtot = -2132093.0691 BOND = 20437.2458 ANGLE = 54304.5390 DIHED = 76133.2120 1-4 NB = 25243.3271 1-4 EEL = 341231.9639 VDWAALS = 230936.5645 EELEC = -2880379.9214 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5155E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 207000 TIME(PS) = 92107.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644227.3349 EKtot = 487631.5618 EPtot = -2131858.8967 BOND = 20544.1934 ANGLE = 54150.2301 DIHED = 76185.6406 1-4 NB = 25325.7568 1-4 EEL = 341141.6762 VDWAALS = 230397.9354 EELEC = -2879604.3292 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5070E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 208000 TIME(PS) = 92108.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644226.5899 EKtot = 488571.0132 EPtot = -2132797.6030 BOND = 20370.5157 ANGLE = 54258.7291 DIHED = 76211.8148 1-4 NB = 25275.3861 1-4 EEL = 341019.2332 VDWAALS = 231466.3764 EELEC = -2881399.6584 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4826E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 209000 TIME(PS) = 92109.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644234.2639 EKtot = 487905.5356 EPtot = -2132139.7995 BOND = 20459.5525 ANGLE = 54083.9795 DIHED = 75984.0037 1-4 NB = 25253.8413 1-4 EEL = 341007.7758 VDWAALS = 230906.6960 EELEC = -2879835.6482 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 210000 TIME(PS) = 92110.000 TEMP(K) = 319.40 PRESS = 0.0 Etot = -1644225.8468 EKtot = 488601.5626 EPtot = -2132827.4094 BOND = 20439.1448 ANGLE = 54268.4624 DIHED = 76331.4789 1-4 NB = 25162.5218 1-4 EEL = 341192.1752 VDWAALS = 230556.2287 EELEC = -2880777.4213 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 211000 TIME(PS) = 92111.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644231.1315 EKtot = 487531.8529 EPtot = -2131762.9844 BOND = 20381.7628 ANGLE = 54182.4288 DIHED = 76290.7301 1-4 NB = 25223.6607 1-4 EEL = 341061.5721 VDWAALS = 230201.4807 EELEC = -2879104.6195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 212000 TIME(PS) = 92112.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644227.3047 EKtot = 488053.3140 EPtot = -2132280.6187 BOND = 20621.8236 ANGLE = 54138.7866 DIHED = 76195.2516 1-4 NB = 25271.0751 1-4 EEL = 341355.0250 VDWAALS = 232018.9232 EELEC = -2881881.5038 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4932E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 213000 TIME(PS) = 92113.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644234.0296 EKtot = 488159.6086 EPtot = -2132393.6382 BOND = 20367.1068 ANGLE = 54137.8978 DIHED = 76193.7441 1-4 NB = 25253.4171 1-4 EEL = 341245.4358 VDWAALS = 230044.8938 EELEC = -2879636.1336 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4716E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 214000 TIME(PS) = 92114.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644229.6164 EKtot = 488244.5905 EPtot = -2132474.2070 BOND = 20480.4051 ANGLE = 54232.0191 DIHED = 76182.7463 1-4 NB = 25326.8261 1-4 EEL = 341173.1649 VDWAALS = 229270.6044 EELEC = -2879139.9728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 215000 TIME(PS) = 92115.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644235.6944 EKtot = 488417.1165 EPtot = -2132652.8109 BOND = 20523.8204 ANGLE = 53908.4912 DIHED = 76348.7747 1-4 NB = 25321.3583 1-4 EEL = 341299.4730 VDWAALS = 231239.3097 EELEC = -2881294.0382 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4760E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 216000 TIME(PS) = 92116.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644237.8359 EKtot = 488054.7329 EPtot = -2132292.5689 BOND = 20528.0085 ANGLE = 54170.1288 DIHED = 76221.3180 1-4 NB = 25202.5568 1-4 EEL = 340905.0146 VDWAALS = 229724.1772 EELEC = -2879043.7728 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4648E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 217000 TIME(PS) = 92117.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644225.1152 EKtot = 487520.3163 EPtot = -2131745.4315 BOND = 20744.1054 ANGLE = 54057.2212 DIHED = 76247.6385 1-4 NB = 25275.6057 1-4 EEL = 341227.4663 VDWAALS = 229384.5679 EELEC = -2878682.0365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 218000 TIME(PS) = 92118.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644224.2647 EKtot = 487576.6886 EPtot = -2131800.9532 BOND = 20527.8802 ANGLE = 54367.5498 DIHED = 76293.0910 1-4 NB = 25321.4984 1-4 EEL = 341391.3325 VDWAALS = 231978.1938 EELEC = -2881680.4989 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4877E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 219000 TIME(PS) = 92119.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644229.4954 EKtot = 487963.4980 EPtot = -2132192.9934 BOND = 20663.7949 ANGLE = 54103.4309 DIHED = 76335.8183 1-4 NB = 25180.7965 1-4 EEL = 341244.0396 VDWAALS = 231936.4842 EELEC = -2881657.3578 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 220000 TIME(PS) = 92120.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644221.9035 EKtot = 487622.0077 EPtot = -2131843.9112 BOND = 20562.0224 ANGLE = 54549.4662 DIHED = 76310.2807 1-4 NB = 25335.4439 1-4 EEL = 341295.1382 VDWAALS = 231093.1488 EELEC = -2880989.4115 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4920E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 221000 TIME(PS) = 92121.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644226.4045 EKtot = 488272.4649 EPtot = -2132498.8695 BOND = 20403.8111 ANGLE = 54379.0430 DIHED = 76197.9823 1-4 NB = 25135.2615 1-4 EEL = 341138.3134 VDWAALS = 230839.9576 EELEC = -2880593.2384 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 222000 TIME(PS) = 92122.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644235.0622 EKtot = 487947.7529 EPtot = -2132182.8151 BOND = 20349.8437 ANGLE = 54383.3107 DIHED = 76105.5737 1-4 NB = 25327.3035 1-4 EEL = 341462.1188 VDWAALS = 230863.9423 EELEC = -2880674.9079 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 223000 TIME(PS) = 92123.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644234.3709 EKtot = 487905.3884 EPtot = -2132139.7593 BOND = 20504.4183 ANGLE = 54281.6942 DIHED = 76310.1096 1-4 NB = 25131.2556 1-4 EEL = 341443.3633 VDWAALS = 231348.1193 EELEC = -2881158.7196 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4759E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 224000 TIME(PS) = 92124.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644229.5290 EKtot = 487730.4319 EPtot = -2131959.9608 BOND = 20451.9627 ANGLE = 54516.1126 DIHED = 76197.0218 1-4 NB = 25239.8177 1-4 EEL = 341134.5572 VDWAALS = 230678.7674 EELEC = -2880178.2003 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5068E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 225000 TIME(PS) = 92125.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644227.3527 EKtot = 487897.7400 EPtot = -2132125.0927 BOND = 20600.4643 ANGLE = 54716.4040 DIHED = 76222.1432 1-4 NB = 25083.3487 1-4 EEL = 340897.7681 VDWAALS = 230641.7303 EELEC = -2880286.9512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5061E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 226000 TIME(PS) = 92126.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644233.9427 EKtot = 488286.3109 EPtot = -2132520.2535 BOND = 20440.1504 ANGLE = 54288.8777 DIHED = 76094.6168 1-4 NB = 25272.9292 1-4 EEL = 341231.1531 VDWAALS = 231889.8850 EELEC = -2881737.8656 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5081E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 227000 TIME(PS) = 92127.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644230.9759 EKtot = 488256.9619 EPtot = -2132487.9378 BOND = 20183.3038 ANGLE = 54607.5747 DIHED = 76136.0594 1-4 NB = 25179.5566 1-4 EEL = 340967.3842 VDWAALS = 230539.1580 EELEC = -2880100.9745 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 228000 TIME(PS) = 92128.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644223.1187 EKtot = 487914.9442 EPtot = -2132138.0629 BOND = 20305.3839 ANGLE = 54464.9279 DIHED = 76155.3271 1-4 NB = 25262.8673 1-4 EEL = 341337.0043 VDWAALS = 230802.7823 EELEC = -2880466.3558 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4696E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 229000 TIME(PS) = 92129.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644223.5870 EKtot = 487922.3700 EPtot = -2132145.9570 BOND = 20345.5688 ANGLE = 54294.3358 DIHED = 76030.9791 1-4 NB = 25202.9730 1-4 EEL = 341202.3249 VDWAALS = 230308.4185 EELEC = -2879530.5572 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4573E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 230000 TIME(PS) = 92130.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644228.2670 EKtot = 487478.3707 EPtot = -2131706.6377 BOND = 20323.5992 ANGLE = 54233.1102 DIHED = 76178.2734 1-4 NB = 25241.2451 1-4 EEL = 341231.8561 VDWAALS = 230032.8861 EELEC = -2878947.6078 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4983E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 231000 TIME(PS) = 92131.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644232.2731 EKtot = 488138.1699 EPtot = -2132370.4430 BOND = 20417.9364 ANGLE = 54357.4762 DIHED = 76109.1248 1-4 NB = 25354.9148 1-4 EEL = 341300.2101 VDWAALS = 231628.4412 EELEC = -2881538.5465 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4741E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 232000 TIME(PS) = 92132.000 TEMP(K) = 318.47 PRESS = 0.0 Etot = -1644230.6656 EKtot = 487179.4993 EPtot = -2131410.1649 BOND = 20490.7284 ANGLE = 54380.5295 DIHED = 76332.2850 1-4 NB = 25411.6456 1-4 EEL = 341207.7522 VDWAALS = 231270.7981 EELEC = -2880503.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 233000 TIME(PS) = 92133.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644228.2116 EKtot = 488162.7088 EPtot = -2132390.9203 BOND = 20417.2690 ANGLE = 54263.4568 DIHED = 76287.7220 1-4 NB = 25219.3972 1-4 EEL = 341371.8162 VDWAALS = 231792.5184 EELEC = -2881743.1000 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 234000 TIME(PS) = 92134.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644228.4959 EKtot = 488216.9459 EPtot = -2132445.4418 BOND = 20292.3409 ANGLE = 54420.7765 DIHED = 76171.9879 1-4 NB = 25203.7760 1-4 EEL = 341267.7382 VDWAALS = 229721.0955 EELEC = -2879523.1568 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4813E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 235000 TIME(PS) = 92135.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644228.2748 EKtot = 487469.1552 EPtot = -2131697.4300 BOND = 20488.3829 ANGLE = 54202.0908 DIHED = 76028.1204 1-4 NB = 25304.4903 1-4 EEL = 341325.8337 VDWAALS = 230366.4459 EELEC = -2879412.7938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4797E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 236000 TIME(PS) = 92136.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644234.1990 EKtot = 487985.4362 EPtot = -2132219.6352 BOND = 20278.2672 ANGLE = 54058.0559 DIHED = 76156.9776 1-4 NB = 25278.1570 1-4 EEL = 341383.1538 VDWAALS = 229827.7244 EELEC = -2879201.9711 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 237000 TIME(PS) = 92137.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644228.0884 EKtot = 488149.5852 EPtot = -2132377.6736 BOND = 20647.0010 ANGLE = 53970.1752 DIHED = 76085.3086 1-4 NB = 25181.2257 1-4 EEL = 341422.1238 VDWAALS = 230476.4163 EELEC = -2880159.9241 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4645E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 238000 TIME(PS) = 92138.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644229.2965 EKtot = 487767.8087 EPtot = -2131997.1052 BOND = 20349.3735 ANGLE = 54109.5417 DIHED = 76110.3764 1-4 NB = 25215.8072 1-4 EEL = 341186.1466 VDWAALS = 230189.3416 EELEC = -2879157.6923 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4669E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 239000 TIME(PS) = 92139.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644220.9670 EKtot = 487944.9456 EPtot = -2132165.9125 BOND = 20515.6195 ANGLE = 54136.0583 DIHED = 76224.1663 1-4 NB = 25273.6362 1-4 EEL = 341298.6177 VDWAALS = 229205.7505 EELEC = -2878819.7610 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4627E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 240000 TIME(PS) = 92140.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644229.8310 EKtot = 487992.0866 EPtot = -2132221.9176 BOND = 20309.4561 ANGLE = 54146.1380 DIHED = 76079.8312 1-4 NB = 25285.4084 1-4 EEL = 341275.5126 VDWAALS = 231217.8318 EELEC = -2880536.0956 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4603E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 241000 TIME(PS) = 92141.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644229.6521 EKtot = 487351.3433 EPtot = -2131580.9954 BOND = 20360.6187 ANGLE = 54316.8148 DIHED = 76172.5484 1-4 NB = 25185.4187 1-4 EEL = 341237.4487 VDWAALS = 228727.2455 EELEC = -2877581.0902 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 242000 TIME(PS) = 92142.000 TEMP(K) = 319.36 PRESS = 0.0 Etot = -1644239.0683 EKtot = 488529.6539 EPtot = -2132768.7222 BOND = 20288.6513 ANGLE = 53888.4517 DIHED = 76109.9332 1-4 NB = 25272.3362 1-4 EEL = 340970.4438 VDWAALS = 230579.5926 EELEC = -2879878.1310 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5164E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 243000 TIME(PS) = 92143.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644226.2162 EKtot = 488586.6498 EPtot = -2132812.8660 BOND = 20371.9117 ANGLE = 54093.7577 DIHED = 76052.7589 1-4 NB = 25124.5126 1-4 EEL = 341271.1860 VDWAALS = 229633.5996 EELEC = -2879360.5926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4869E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 244000 TIME(PS) = 92144.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644230.4253 EKtot = 488305.6245 EPtot = -2132536.0498 BOND = 20442.7712 ANGLE = 54208.9701 DIHED = 76073.1355 1-4 NB = 25200.2253 1-4 EEL = 341190.3102 VDWAALS = 230717.0266 EELEC = -2880368.4886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4715E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 245000 TIME(PS) = 92145.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644230.9824 EKtot = 487807.0716 EPtot = -2132038.0541 BOND = 20299.8378 ANGLE = 54320.2251 DIHED = 76196.0315 1-4 NB = 25203.7047 1-4 EEL = 341217.1499 VDWAALS = 231167.8519 EELEC = -2880442.8550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5026E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 246000 TIME(PS) = 92146.000 TEMP(K) = 318.20 PRESS = 0.0 Etot = -1644221.2181 EKtot = 486757.9526 EPtot = -2130979.1707 BOND = 20566.0755 ANGLE = 54580.2347 DIHED = 76130.7072 1-4 NB = 25199.1502 1-4 EEL = 340892.7472 VDWAALS = 230288.9735 EELEC = -2878637.0589 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4390E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 247000 TIME(PS) = 92147.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644227.3865 EKtot = 487789.6388 EPtot = -2132017.0253 BOND = 20431.9865 ANGLE = 54183.1297 DIHED = 76310.2460 1-4 NB = 25310.1213 1-4 EEL = 341407.0239 VDWAALS = 231489.5963 EELEC = -2881149.1289 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4395E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 248000 TIME(PS) = 92148.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644229.1433 EKtot = 488121.5096 EPtot = -2132350.6529 BOND = 20469.5785 ANGLE = 54087.5016 DIHED = 76340.2894 1-4 NB = 25249.3940 1-4 EEL = 341195.3369 VDWAALS = 230860.6764 EELEC = -2880553.4297 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4838E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 249000 TIME(PS) = 92149.000 TEMP(K) = 318.72 PRESS = 0.0 Etot = -1644222.2211 EKtot = 487550.3270 EPtot = -2131772.5482 BOND = 20445.4081 ANGLE = 54261.0729 DIHED = 76286.6417 1-4 NB = 25231.1688 1-4 EEL = 341028.5925 VDWAALS = 231043.4964 EELEC = -2880068.9286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 250000 TIME(PS) = 92150.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644229.0740 EKtot = 487663.0440 EPtot = -2131892.1180 BOND = 20349.7005 ANGLE = 53991.9210 DIHED = 76246.6653 1-4 NB = 25269.1141 1-4 EEL = 341316.7775 VDWAALS = 230937.1231 EELEC = -2880003.4195 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4764E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 251000 TIME(PS) = 92151.000 TEMP(K) = 318.14 PRESS = 0.0 Etot = -1644220.1301 EKtot = 486674.5322 EPtot = -2130894.6623 BOND = 20564.5649 ANGLE = 54424.4605 DIHED = 76265.3799 1-4 NB = 25258.9649 1-4 EEL = 341045.9310 VDWAALS = 230850.5547 EELEC = -2879304.5182 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4426E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 252000 TIME(PS) = 92152.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644231.6649 EKtot = 487787.1319 EPtot = -2132018.7968 BOND = 20629.8457 ANGLE = 54158.8918 DIHED = 76230.0315 1-4 NB = 25331.8253 1-4 EEL = 341371.0150 VDWAALS = 230610.0759 EELEC = -2880350.4820 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 253000 TIME(PS) = 92153.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644230.6251 EKtot = 488013.1625 EPtot = -2132243.7877 BOND = 20513.9110 ANGLE = 54292.2353 DIHED = 76428.5596 1-4 NB = 25332.4507 1-4 EEL = 341444.9906 VDWAALS = 231381.2632 EELEC = -2881637.1981 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4642E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 254000 TIME(PS) = 92154.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644226.6543 EKtot = 487623.5716 EPtot = -2131850.2258 BOND = 20415.2144 ANGLE = 54218.3408 DIHED = 76106.3140 1-4 NB = 25242.0146 1-4 EEL = 341297.6805 VDWAALS = 232324.8538 EELEC = -2881454.6440 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 255000 TIME(PS) = 92155.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644235.8726 EKtot = 488121.7746 EPtot = -2132357.6472 BOND = 20362.8743 ANGLE = 54124.3863 DIHED = 76406.4630 1-4 NB = 25377.5138 1-4 EEL = 341494.3035 VDWAALS = 230660.8685 EELEC = -2880784.0565 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 256000 TIME(PS) = 92156.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644229.5668 EKtot = 487627.0991 EPtot = -2131856.6659 BOND = 20417.1109 ANGLE = 54020.4231 DIHED = 76142.1393 1-4 NB = 25295.1664 1-4 EEL = 341481.3251 VDWAALS = 230759.3281 EELEC = -2879972.1588 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4873E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 257000 TIME(PS) = 92157.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644233.4089 EKtot = 488165.6670 EPtot = -2132399.0759 BOND = 20409.7603 ANGLE = 54214.7090 DIHED = 76100.8718 1-4 NB = 25240.9862 1-4 EEL = 341229.2076 VDWAALS = 231922.8406 EELEC = -2881517.4513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4431E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 258000 TIME(PS) = 92158.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644236.2630 EKtot = 488060.3680 EPtot = -2132296.6311 BOND = 20469.5430 ANGLE = 54137.1734 DIHED = 76354.3042 1-4 NB = 25350.6005 1-4 EEL = 341314.0980 VDWAALS = 230419.0985 EELEC = -2880341.4487 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5074E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 259000 TIME(PS) = 92159.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644231.6984 EKtot = 487434.2456 EPtot = -2131665.9440 BOND = 20221.1501 ANGLE = 54143.1726 DIHED = 76103.8503 1-4 NB = 25260.3148 1-4 EEL = 341638.7804 VDWAALS = 231348.5187 EELEC = -2880381.7309 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4917E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 260000 TIME(PS) = 92160.000 TEMP(K) = 318.54 PRESS = 0.0 Etot = -1644223.5455 EKtot = 487277.0573 EPtot = -2131500.6028 BOND = 20316.1008 ANGLE = 54455.5139 DIHED = 76320.2973 1-4 NB = 25278.6128 1-4 EEL = 341248.9567 VDWAALS = 230818.3316 EELEC = -2879938.4158 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5117E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 261000 TIME(PS) = 92161.000 TEMP(K) = 318.51 PRESS = 0.0 Etot = -1644227.4078 EKtot = 487241.1061 EPtot = -2131468.5140 BOND = 20396.2428 ANGLE = 54356.1680 DIHED = 76256.4277 1-4 NB = 25222.2016 1-4 EEL = 341312.4700 VDWAALS = 230014.8893 EELEC = -2879026.9134 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4227E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 262000 TIME(PS) = 92162.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644229.1616 EKtot = 488418.1613 EPtot = -2132647.3229 BOND = 20307.8569 ANGLE = 54259.0786 DIHED = 76418.8905 1-4 NB = 25218.3653 1-4 EEL = 341303.4119 VDWAALS = 230090.9971 EELEC = -2880245.9233 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 263000 TIME(PS) = 92163.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644231.4139 EKtot = 488203.8800 EPtot = -2132435.2939 BOND = 20411.4190 ANGLE = 54275.6533 DIHED = 76288.8915 1-4 NB = 25282.0408 1-4 EEL = 341450.4510 VDWAALS = 229802.9136 EELEC = -2879946.6630 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4867E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 264000 TIME(PS) = 92164.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644225.8960 EKtot = 487948.3530 EPtot = -2132174.2490 BOND = 20459.9185 ANGLE = 54588.2037 DIHED = 76297.0007 1-4 NB = 25278.4998 1-4 EEL = 341236.6963 VDWAALS = 229694.7486 EELEC = -2879729.3166 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 265000 TIME(PS) = 92165.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644233.0094 EKtot = 488280.1939 EPtot = -2132513.2033 BOND = 20480.2284 ANGLE = 54553.4215 DIHED = 76250.5177 1-4 NB = 25061.3044 1-4 EEL = 341056.9583 VDWAALS = 230513.8651 EELEC = -2880429.4986 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4477E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 266000 TIME(PS) = 92166.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644229.0285 EKtot = 488459.4198 EPtot = -2132688.4483 BOND = 20433.5679 ANGLE = 54313.0672 DIHED = 76144.0359 1-4 NB = 25217.9843 1-4 EEL = 341263.8398 VDWAALS = 231064.0750 EELEC = -2881125.0185 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4743E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 267000 TIME(PS) = 92167.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644231.8678 EKtot = 488106.8235 EPtot = -2132338.6913 BOND = 20643.3154 ANGLE = 54466.6650 DIHED = 76207.6509 1-4 NB = 25219.7845 1-4 EEL = 341135.3318 VDWAALS = 230578.4677 EELEC = -2880589.9065 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4766E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 268000 TIME(PS) = 92168.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644236.8288 EKtot = 488482.0396 EPtot = -2132718.8684 BOND = 20430.3630 ANGLE = 54707.1141 DIHED = 76330.0707 1-4 NB = 25197.8137 1-4 EEL = 341227.7284 VDWAALS = 230172.1500 EELEC = -2880784.1083 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4948E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 269000 TIME(PS) = 92169.000 TEMP(K) = 319.07 PRESS = 0.0 Etot = -1644233.0832 EKtot = 488086.1282 EPtot = -2132319.2114 BOND = 20487.5595 ANGLE = 54406.7519 DIHED = 76157.9960 1-4 NB = 25188.4571 1-4 EEL = 341346.3101 VDWAALS = 229975.8611 EELEC = -2879882.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4625E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 270000 TIME(PS) = 92170.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644228.7937 EKtot = 487796.7464 EPtot = -2132025.5401 BOND = 20576.7362 ANGLE = 54072.4774 DIHED = 76382.6432 1-4 NB = 25420.5087 1-4 EEL = 341713.8153 VDWAALS = 230793.5295 EELEC = -2880985.2504 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4752E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 271000 TIME(PS) = 92171.000 TEMP(K) = 319.50 PRESS = 0.0 Etot = -1644231.2365 EKtot = 488753.4628 EPtot = -2132984.6993 BOND = 20444.2492 ANGLE = 54122.2783 DIHED = 76130.8331 1-4 NB = 25394.2450 1-4 EEL = 341658.7990 VDWAALS = 231262.8697 EELEC = -2881997.9735 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 272000 TIME(PS) = 92172.000 TEMP(K) = 319.45 PRESS = 0.0 Etot = -1644231.0108 EKtot = 488676.6517 EPtot = -2132907.6626 BOND = 20206.4440 ANGLE = 54572.5200 DIHED = 76236.0096 1-4 NB = 25281.6537 1-4 EEL = 341605.5120 VDWAALS = 231248.7890 EELEC = -2882058.5907 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4457E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 273000 TIME(PS) = 92173.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644230.9615 EKtot = 487772.6424 EPtot = -2132003.6040 BOND = 20420.6994 ANGLE = 54509.8779 DIHED = 76315.4001 1-4 NB = 25150.8345 1-4 EEL = 341170.7952 VDWAALS = 230408.4951 EELEC = -2879979.7061 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4557E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 274000 TIME(PS) = 92174.000 TEMP(K) = 319.46 PRESS = 0.0 Etot = -1644225.0166 EKtot = 488681.8967 EPtot = -2132906.9133 BOND = 20754.3939 ANGLE = 54383.8984 DIHED = 76159.8376 1-4 NB = 25271.8714 1-4 EEL = 341165.8383 VDWAALS = 230338.1877 EELEC = -2880980.9407 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4940E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 275000 TIME(PS) = 92175.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644225.1796 EKtot = 487792.8304 EPtot = -2132018.0100 BOND = 20572.6448 ANGLE = 54721.1857 DIHED = 76237.5534 1-4 NB = 25290.3508 1-4 EEL = 341263.4433 VDWAALS = 230264.8476 EELEC = -2880368.0356 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4661E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 276000 TIME(PS) = 92176.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644228.0781 EKtot = 487217.1798 EPtot = -2131445.2579 BOND = 20435.4253 ANGLE = 54574.5951 DIHED = 76111.1689 1-4 NB = 25199.9063 1-4 EEL = 341396.4075 VDWAALS = 231266.2931 EELEC = -2880429.0542 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4534E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 277000 TIME(PS) = 92177.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644226.8685 EKtot = 488546.4404 EPtot = -2132773.3089 BOND = 20442.0630 ANGLE = 54637.1286 DIHED = 76234.2514 1-4 NB = 25382.5961 1-4 EEL = 341377.3683 VDWAALS = 230553.5277 EELEC = -2881400.2441 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4854E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 278000 TIME(PS) = 92178.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644223.3764 EKtot = 488162.1920 EPtot = -2132385.5684 BOND = 20501.5027 ANGLE = 54245.4546 DIHED = 76340.1715 1-4 NB = 25229.7930 1-4 EEL = 341659.9915 VDWAALS = 231481.2703 EELEC = -2881843.7521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4676E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 279000 TIME(PS) = 92179.000 TEMP(K) = 319.47 PRESS = 0.0 Etot = -1644226.4662 EKtot = 488708.1407 EPtot = -2132934.6070 BOND = 20338.5368 ANGLE = 54403.4141 DIHED = 76041.8952 1-4 NB = 25254.1531 1-4 EEL = 341517.4574 VDWAALS = 230661.2544 EELEC = -2881151.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4825E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 280000 TIME(PS) = 92180.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644226.9655 EKtot = 488060.2056 EPtot = -2132287.1711 BOND = 20413.2454 ANGLE = 54470.2826 DIHED = 76296.3237 1-4 NB = 25277.0299 1-4 EEL = 341323.1551 VDWAALS = 230000.4466 EELEC = -2880067.6544 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 281000 TIME(PS) = 92181.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644232.8160 EKtot = 488144.3508 EPtot = -2132377.1668 BOND = 20350.0963 ANGLE = 54423.7342 DIHED = 76250.7978 1-4 NB = 25399.8842 1-4 EEL = 341502.8799 VDWAALS = 230897.9812 EELEC = -2881202.5403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5342E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 282000 TIME(PS) = 92182.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644230.2923 EKtot = 487392.8603 EPtot = -2131623.1526 BOND = 20609.5416 ANGLE = 54456.9746 DIHED = 76403.1371 1-4 NB = 25223.9538 1-4 EEL = 341419.3141 VDWAALS = 230611.4699 EELEC = -2880347.5437 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4592E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 283000 TIME(PS) = 92183.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644231.3645 EKtot = 488273.5510 EPtot = -2132504.9156 BOND = 20492.1448 ANGLE = 54664.4658 DIHED = 76346.5347 1-4 NB = 25249.8144 1-4 EEL = 341102.7666 VDWAALS = 231369.9840 EELEC = -2881730.6258 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5060E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 284000 TIME(PS) = 92184.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644235.0814 EKtot = 487733.9616 EPtot = -2131969.0430 BOND = 20432.2986 ANGLE = 54291.6037 DIHED = 76365.2203 1-4 NB = 25264.8657 1-4 EEL = 341509.0737 VDWAALS = 230588.6595 EELEC = -2880420.7645 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5073E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 285000 TIME(PS) = 92185.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644230.9401 EKtot = 487925.7825 EPtot = -2132156.7225 BOND = 20472.0985 ANGLE = 54441.8951 DIHED = 76090.7227 1-4 NB = 25369.5999 1-4 EEL = 341821.1453 VDWAALS = 230015.1376 EELEC = -2880367.3216 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4967E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 286000 TIME(PS) = 92186.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644225.3725 EKtot = 488345.0405 EPtot = -2132570.4130 BOND = 20563.5546 ANGLE = 54462.6723 DIHED = 76166.9634 1-4 NB = 25196.3137 1-4 EEL = 341184.3200 VDWAALS = 231666.3428 EELEC = -2881810.5798 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4718E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 287000 TIME(PS) = 92187.000 TEMP(K) = 319.03 PRESS = 0.0 Etot = -1644228.7099 EKtot = 488034.4434 EPtot = -2132263.1533 BOND = 20398.2090 ANGLE = 54366.1693 DIHED = 76286.2704 1-4 NB = 25277.5667 1-4 EEL = 341429.4684 VDWAALS = 231367.4462 EELEC = -2881388.2832 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4347E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 288000 TIME(PS) = 92188.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644228.6761 EKtot = 488058.0814 EPtot = -2132286.7575 BOND = 20360.4065 ANGLE = 54390.7072 DIHED = 76441.3881 1-4 NB = 25205.6204 1-4 EEL = 341297.4936 VDWAALS = 230607.8092 EELEC = -2880590.1824 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4952E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 289000 TIME(PS) = 92189.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644229.1642 EKtot = 488345.6263 EPtot = -2132574.7905 BOND = 20438.5216 ANGLE = 54500.6561 DIHED = 76441.3498 1-4 NB = 25189.2040 1-4 EEL = 341283.4851 VDWAALS = 229800.1815 EELEC = -2880228.1887 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 290000 TIME(PS) = 92190.000 TEMP(K) = 319.16 PRESS = 0.0 Etot = -1644230.5649 EKtot = 488222.7662 EPtot = -2132453.3312 BOND = 20527.4788 ANGLE = 54453.6045 DIHED = 76286.6650 1-4 NB = 25278.2050 1-4 EEL = 341264.9706 VDWAALS = 230160.0484 EELEC = -2880424.3035 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4977E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 291000 TIME(PS) = 92191.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644234.1498 EKtot = 488542.5746 EPtot = -2132776.7245 BOND = 20665.2600 ANGLE = 54424.1910 DIHED = 76214.3738 1-4 NB = 25352.4806 1-4 EEL = 341482.2839 VDWAALS = 231566.8810 EELEC = -2882482.1948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4699E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 292000 TIME(PS) = 92192.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644237.1428 EKtot = 488105.4724 EPtot = -2132342.6152 BOND = 20512.5234 ANGLE = 54496.1988 DIHED = 76233.9959 1-4 NB = 25249.0414 1-4 EEL = 341400.0923 VDWAALS = 230737.4720 EELEC = -2880971.9390 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4731E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 293000 TIME(PS) = 92193.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644230.3803 EKtot = 488517.2401 EPtot = -2132747.6205 BOND = 20566.8005 ANGLE = 54574.9976 DIHED = 76266.8797 1-4 NB = 25153.5812 1-4 EEL = 341093.8682 VDWAALS = 230951.1911 EELEC = -2881354.9387 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4499E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 294000 TIME(PS) = 92194.000 TEMP(K) = 318.08 PRESS = 0.0 Etot = -1644227.6331 EKtot = 486571.7892 EPtot = -2130799.4223 BOND = 20618.1803 ANGLE = 54513.8830 DIHED = 76191.9537 1-4 NB = 25248.5736 1-4 EEL = 341374.2343 VDWAALS = 230298.7254 EELEC = -2879044.9726 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4562E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 295000 TIME(PS) = 92195.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644229.3677 EKtot = 488395.5633 EPtot = -2132624.9310 BOND = 20379.2272 ANGLE = 54439.9659 DIHED = 76101.8235 1-4 NB = 25294.7952 1-4 EEL = 341510.5095 VDWAALS = 231547.1363 EELEC = -2881898.3886 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4679E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 296000 TIME(PS) = 92196.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644230.5909 EKtot = 488020.6784 EPtot = -2132251.2692 BOND = 20398.8635 ANGLE = 54398.1823 DIHED = 76240.2151 1-4 NB = 25327.8430 1-4 EEL = 341349.0561 VDWAALS = 229664.7176 EELEC = -2879630.1468 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4701E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 297000 TIME(PS) = 92197.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644227.9646 EKtot = 488110.2364 EPtot = -2132338.2010 BOND = 20516.0450 ANGLE = 54749.0939 DIHED = 76230.6655 1-4 NB = 25264.2739 1-4 EEL = 341451.6531 VDWAALS = 230249.8930 EELEC = -2880799.8254 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 298000 TIME(PS) = 92198.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644229.3245 EKtot = 487937.3151 EPtot = -2132166.6395 BOND = 20668.5008 ANGLE = 54237.7210 DIHED = 76258.1681 1-4 NB = 25211.5862 1-4 EEL = 341132.7944 VDWAALS = 231428.9426 EELEC = -2881104.3526 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 299000 TIME(PS) = 92199.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644228.7255 EKtot = 488202.5700 EPtot = -2132431.2955 BOND = 20478.1163 ANGLE = 54259.1112 DIHED = 76294.9966 1-4 NB = 25335.8770 1-4 EEL = 341360.9061 VDWAALS = 231718.5968 EELEC = -2881878.8996 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4616E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 300000 TIME(PS) = 92200.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644229.3677 EKtot = 487644.0258 EPtot = -2131873.3934 BOND = 20407.6949 ANGLE = 54096.7809 DIHED = 76151.0493 1-4 NB = 25297.9738 1-4 EEL = 341159.1139 VDWAALS = 230199.9372 EELEC = -2879185.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4931E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 301000 TIME(PS) = 92201.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644226.9412 EKtot = 488343.5862 EPtot = -2132570.5274 BOND = 20339.4878 ANGLE = 54205.4876 DIHED = 76145.6414 1-4 NB = 25184.6709 1-4 EEL = 341514.5861 VDWAALS = 231919.9989 EELEC = -2881880.4002 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4655E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 302000 TIME(PS) = 92202.000 TEMP(K) = 318.57 PRESS = 0.0 Etot = -1644229.6209 EKtot = 487327.6175 EPtot = -2131557.2384 BOND = 20555.1380 ANGLE = 54165.1541 DIHED = 76124.6962 1-4 NB = 25341.7239 1-4 EEL = 341410.8832 VDWAALS = 231288.3181 EELEC = -2880443.1518 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5112E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 303000 TIME(PS) = 92203.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644227.9813 EKtot = 488254.8064 EPtot = -2132482.7877 BOND = 20567.1212 ANGLE = 54317.4261 DIHED = 75958.6029 1-4 NB = 25296.3483 1-4 EEL = 341393.6095 VDWAALS = 230249.5864 EELEC = -2880265.4821 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 304000 TIME(PS) = 92204.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644235.3429 EKtot = 487917.6696 EPtot = -2132153.0125 BOND = 20705.4836 ANGLE = 54110.8027 DIHED = 76164.8263 1-4 NB = 25125.9556 1-4 EEL = 341100.8819 VDWAALS = 230437.1636 EELEC = -2879798.1262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5037E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 305000 TIME(PS) = 92205.000 TEMP(K) = 318.27 PRESS = 0.0 Etot = -1644230.6435 EKtot = 486874.2635 EPtot = -2131104.9070 BOND = 20452.3529 ANGLE = 54169.9839 DIHED = 76140.3301 1-4 NB = 25393.1852 1-4 EEL = 341446.6022 VDWAALS = 228490.8072 EELEC = -2877198.1685 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 306000 TIME(PS) = 92206.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644231.3182 EKtot = 487897.1524 EPtot = -2132128.4706 BOND = 20582.4421 ANGLE = 54324.6574 DIHED = 76106.2252 1-4 NB = 25205.8065 1-4 EEL = 341268.9779 VDWAALS = 230268.5866 EELEC = -2879885.1662 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4919E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 307000 TIME(PS) = 92207.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644227.4428 EKtot = 488006.5556 EPtot = -2132233.9984 BOND = 20330.6315 ANGLE = 54538.5112 DIHED = 76278.9053 1-4 NB = 25187.4534 1-4 EEL = 341039.2203 VDWAALS = 230861.3628 EELEC = -2880470.0829 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4720E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 308000 TIME(PS) = 92208.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644232.8431 EKtot = 488249.8018 EPtot = -2132482.6449 BOND = 20368.2885 ANGLE = 54208.5564 DIHED = 76154.9975 1-4 NB = 25244.1421 1-4 EEL = 341486.2238 VDWAALS = 230371.4406 EELEC = -2880316.2938 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4895E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 309000 TIME(PS) = 92209.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644228.6228 EKtot = 487991.1700 EPtot = -2132219.7928 BOND = 20606.3744 ANGLE = 54232.6689 DIHED = 76267.7417 1-4 NB = 25275.0345 1-4 EEL = 341248.8805 VDWAALS = 229154.2082 EELEC = -2879004.7010 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4598E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 310000 TIME(PS) = 92210.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644229.8903 EKtot = 488331.5316 EPtot = -2132561.4219 BOND = 20422.3097 ANGLE = 54137.1375 DIHED = 76216.6297 1-4 NB = 25216.4316 1-4 EEL = 341310.2983 VDWAALS = 232275.6372 EELEC = -2882139.8658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4969E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 311000 TIME(PS) = 92211.000 TEMP(K) = 318.31 PRESS = 0.0 Etot = -1644224.4100 EKtot = 486935.2871 EPtot = -2131159.6971 BOND = 20501.8843 ANGLE = 54466.8687 DIHED = 76229.8790 1-4 NB = 25237.4067 1-4 EEL = 341044.6341 VDWAALS = 230990.2858 EELEC = -2879630.6557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4796E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 312000 TIME(PS) = 92212.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644229.0146 EKtot = 488080.2805 EPtot = -2132309.2951 BOND = 20550.2978 ANGLE = 54081.7927 DIHED = 76180.6721 1-4 NB = 25226.4754 1-4 EEL = 341280.3725 VDWAALS = 230429.6590 EELEC = -2880058.5646 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4912E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 313000 TIME(PS) = 92213.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644226.4394 EKtot = 488101.7350 EPtot = -2132328.1744 BOND = 20258.8677 ANGLE = 54187.4104 DIHED = 76123.1502 1-4 NB = 25257.1003 1-4 EEL = 341531.0861 VDWAALS = 230116.5377 EELEC = -2879802.3268 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4903E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 314000 TIME(PS) = 92214.000 TEMP(K) = 318.87 PRESS = 0.0 Etot = -1644228.6572 EKtot = 487788.4663 EPtot = -2132017.1235 BOND = 20523.7520 ANGLE = 54262.6389 DIHED = 76380.4912 1-4 NB = 25187.5868 1-4 EEL = 341318.7763 VDWAALS = 231442.2436 EELEC = -2881132.6123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 315000 TIME(PS) = 92215.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644226.2682 EKtot = 487704.3044 EPtot = -2131930.5725 BOND = 20519.0585 ANGLE = 54255.6253 DIHED = 76184.7250 1-4 NB = 25258.3363 1-4 EEL = 341344.8483 VDWAALS = 229587.1751 EELEC = -2879080.3411 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4934E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 316000 TIME(PS) = 92216.000 TEMP(K) = 318.40 PRESS = 0.0 Etot = -1644222.6143 EKtot = 487062.3536 EPtot = -2131284.9679 BOND = 20397.8994 ANGLE = 54573.1708 DIHED = 76135.7747 1-4 NB = 25300.4124 1-4 EEL = 341465.9478 VDWAALS = 229982.1795 EELEC = -2879140.3525 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4574E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 317000 TIME(PS) = 92217.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644232.3256 EKtot = 488150.9053 EPtot = -2132383.2308 BOND = 20366.4328 ANGLE = 54343.9416 DIHED = 76160.1112 1-4 NB = 25258.9622 1-4 EEL = 341227.7719 VDWAALS = 229398.7431 EELEC = -2879139.1936 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 318000 TIME(PS) = 92218.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644228.5586 EKtot = 487535.7037 EPtot = -2131764.2623 BOND = 20291.4992 ANGLE = 54535.1847 DIHED = 76240.3184 1-4 NB = 25259.5870 1-4 EEL = 341045.1492 VDWAALS = 230527.4093 EELEC = -2879663.4103 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 319000 TIME(PS) = 92219.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644234.2462 EKtot = 487885.3097 EPtot = -2132119.5560 BOND = 20296.9423 ANGLE = 54213.1464 DIHED = 76376.6130 1-4 NB = 25385.0465 1-4 EEL = 341303.8755 VDWAALS = 230719.3103 EELEC = -2880414.4900 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4827E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 320000 TIME(PS) = 92220.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644228.2071 EKtot = 487862.2090 EPtot = -2132090.4161 BOND = 20532.6748 ANGLE = 54691.7084 DIHED = 76227.4888 1-4 NB = 25108.3705 1-4 EEL = 340963.1548 VDWAALS = 230141.2483 EELEC = -2879755.0618 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4711E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 321000 TIME(PS) = 92221.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644236.2646 EKtot = 488059.5245 EPtot = -2132295.7891 BOND = 20361.4772 ANGLE = 53986.6910 DIHED = 76388.1671 1-4 NB = 25279.1591 1-4 EEL = 341171.8707 VDWAALS = 229960.4060 EELEC = -2879443.5600 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4685E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 322000 TIME(PS) = 92222.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644231.1954 EKtot = 488070.3840 EPtot = -2132301.5794 BOND = 20387.6640 ANGLE = 54249.4417 DIHED = 76149.1227 1-4 NB = 25297.1396 1-4 EEL = 341313.4847 VDWAALS = 229955.9613 EELEC = -2879654.3934 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4611E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 323000 TIME(PS) = 92223.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644225.1239 EKtot = 487598.7825 EPtot = -2131823.9065 BOND = 20526.3718 ANGLE = 54466.0859 DIHED = 76278.8442 1-4 NB = 25156.2148 1-4 EEL = 341259.0677 VDWAALS = 229670.4127 EELEC = -2879180.9036 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4793E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 324000 TIME(PS) = 92224.000 TEMP(K) = 318.94 PRESS = 0.0 Etot = -1644226.7361 EKtot = 487896.3786 EPtot = -2132123.1147 BOND = 20639.6412 ANGLE = 54386.2277 DIHED = 76067.4370 1-4 NB = 25338.0003 1-4 EEL = 341407.2502 VDWAALS = 229930.3170 EELEC = -2879891.9880 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5025E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 325000 TIME(PS) = 92225.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644229.3715 EKtot = 487831.7532 EPtot = -2132061.1247 BOND = 20572.6724 ANGLE = 54163.1393 DIHED = 76243.4710 1-4 NB = 25326.0964 1-4 EEL = 341399.8313 VDWAALS = 232054.7923 EELEC = -2881821.1273 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4440E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 326000 TIME(PS) = 92226.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644232.1676 EKtot = 488055.2712 EPtot = -2132287.4388 BOND = 20428.6809 ANGLE = 54395.6527 DIHED = 76175.4262 1-4 NB = 25236.5102 1-4 EEL = 341270.4889 VDWAALS = 231779.7544 EELEC = -2881573.9521 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4923E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 327000 TIME(PS) = 92227.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644232.8158 EKtot = 487586.0825 EPtot = -2131818.8983 BOND = 20507.5103 ANGLE = 54289.8161 DIHED = 76193.9480 1-4 NB = 25269.2860 1-4 EEL = 341386.7106 VDWAALS = 229618.8754 EELEC = -2879085.0448 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4927E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 328000 TIME(PS) = 92228.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644234.1095 EKtot = 487945.1677 EPtot = -2132179.2771 BOND = 20619.9704 ANGLE = 54101.3076 DIHED = 76317.0392 1-4 NB = 25220.5923 1-4 EEL = 341141.4877 VDWAALS = 230106.0970 EELEC = -2879685.7714 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 329000 TIME(PS) = 92229.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644232.1483 EKtot = 487665.9993 EPtot = -2131898.1476 BOND = 20318.2301 ANGLE = 54470.7668 DIHED = 76209.9337 1-4 NB = 25323.8641 1-4 EEL = 341360.3865 VDWAALS = 230314.4568 EELEC = -2879895.7856 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 330000 TIME(PS) = 92230.000 TEMP(K) = 318.89 PRESS = 0.0 Etot = -1644226.2866 EKtot = 487814.3664 EPtot = -2132040.6530 BOND = 20588.5997 ANGLE = 54545.0962 DIHED = 76291.7767 1-4 NB = 25198.7582 1-4 EEL = 341303.8321 VDWAALS = 230594.7152 EELEC = -2880563.4311 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4794E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 331000 TIME(PS) = 92231.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644227.6298 EKtot = 487599.8805 EPtot = -2131827.5103 BOND = 20407.4486 ANGLE = 54268.0371 DIHED = 76281.8692 1-4 NB = 25399.1408 1-4 EEL = 341026.0078 VDWAALS = 231011.1394 EELEC = -2880221.1532 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4567E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 332000 TIME(PS) = 92232.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644225.9837 EKtot = 487396.6400 EPtot = -2131622.6237 BOND = 20471.1927 ANGLE = 54392.4114 DIHED = 76188.4627 1-4 NB = 25281.3582 1-4 EEL = 341299.3271 VDWAALS = 229838.9274 EELEC = -2879094.3032 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5017E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 333000 TIME(PS) = 92233.000 TEMP(K) = 318.50 PRESS = 0.0 Etot = -1644230.2911 EKtot = 487214.7750 EPtot = -2131445.0662 BOND = 20670.2694 ANGLE = 54188.6933 DIHED = 76211.9286 1-4 NB = 25356.2426 1-4 EEL = 340940.4308 VDWAALS = 229850.8720 EELEC = -2878663.5028 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5044E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 334000 TIME(PS) = 92234.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644231.6621 EKtot = 487355.0723 EPtot = -2131586.7344 BOND = 20500.6504 ANGLE = 54149.6704 DIHED = 76303.5567 1-4 NB = 25207.2844 1-4 EEL = 341286.5336 VDWAALS = 231172.2430 EELEC = -2880206.6729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5239E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 335000 TIME(PS) = 92235.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644232.5436 EKtot = 488281.4055 EPtot = -2132513.9490 BOND = 20466.2519 ANGLE = 54187.0324 DIHED = 76343.0318 1-4 NB = 25320.0905 1-4 EEL = 341533.1365 VDWAALS = 230643.8931 EELEC = -2881007.3852 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4925E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 336000 TIME(PS) = 92236.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644229.9905 EKtot = 488438.1905 EPtot = -2132668.1810 BOND = 20409.2866 ANGLE = 54080.0001 DIHED = 76235.2640 1-4 NB = 25247.4147 1-4 EEL = 341259.9545 VDWAALS = 230017.9826 EELEC = -2879918.0837 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4772E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 337000 TIME(PS) = 92237.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644224.3709 EKtot = 488274.2838 EPtot = -2132498.6547 BOND = 20476.0905 ANGLE = 54569.0106 DIHED = 76255.9240 1-4 NB = 25337.5395 1-4 EEL = 341233.7219 VDWAALS = 230514.5854 EELEC = -2880885.5267 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 338000 TIME(PS) = 92238.000 TEMP(K) = 319.29 PRESS = 0.0 Etot = -1644231.6153 EKtot = 488421.4856 EPtot = -2132653.1009 BOND = 20511.2198 ANGLE = 54048.3781 DIHED = 76272.5099 1-4 NB = 25301.8420 1-4 EEL = 341316.3729 VDWAALS = 230617.1111 EELEC = -2880720.5347 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4612E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 339000 TIME(PS) = 92239.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644228.0699 EKtot = 487527.4061 EPtot = -2131755.4760 BOND = 20425.3256 ANGLE = 54483.2508 DIHED = 76256.5269 1-4 NB = 25207.2671 1-4 EEL = 341157.5311 VDWAALS = 229199.5890 EELEC = -2878484.9666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 340000 TIME(PS) = 92240.000 TEMP(K) = 318.65 PRESS = 0.0 Etot = -1644228.4885 EKtot = 487454.1678 EPtot = -2131682.6563 BOND = 20398.3321 ANGLE = 54271.9794 DIHED = 76142.4853 1-4 NB = 25304.3057 1-4 EEL = 341591.6296 VDWAALS = 229940.8966 EELEC = -2879332.2850 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5066E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 341000 TIME(PS) = 92241.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644224.5290 EKtot = 488405.9710 EPtot = -2132630.5001 BOND = 20424.9859 ANGLE = 54572.7542 DIHED = 76114.8953 1-4 NB = 25223.7871 1-4 EEL = 341130.4646 VDWAALS = 231077.6675 EELEC = -2881175.0547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4222E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 342000 TIME(PS) = 92242.000 TEMP(K) = 319.19 PRESS = 0.0 Etot = -1644228.4035 EKtot = 488281.1142 EPtot = -2132509.5177 BOND = 20580.5763 ANGLE = 54192.8804 DIHED = 76194.1268 1-4 NB = 25308.8597 1-4 EEL = 341475.7121 VDWAALS = 231043.5365 EELEC = -2881305.2095 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4392E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 343000 TIME(PS) = 92243.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644229.7572 EKtot = 487591.3479 EPtot = -2131821.1051 BOND = 20240.4598 ANGLE = 54122.4255 DIHED = 76305.7618 1-4 NB = 25401.2331 1-4 EEL = 341184.2375 VDWAALS = 230027.4312 EELEC = -2879102.6540 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4747E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 344000 TIME(PS) = 92244.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644226.9350 EKtot = 487942.7901 EPtot = -2132169.7251 BOND = 20444.6512 ANGLE = 54463.6662 DIHED = 76220.1085 1-4 NB = 25319.6671 1-4 EEL = 341348.7107 VDWAALS = 229417.6869 EELEC = -2879384.2156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4939E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 345000 TIME(PS) = 92245.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644226.5719 EKtot = 487531.1199 EPtot = -2131757.6918 BOND = 20443.0172 ANGLE = 54375.4341 DIHED = 76180.1458 1-4 NB = 25303.0520 1-4 EEL = 341312.2207 VDWAALS = 229528.8425 EELEC = -2878900.4043 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4798E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 346000 TIME(PS) = 92246.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644232.1184 EKtot = 487944.2644 EPtot = -2132176.3828 BOND = 20398.5112 ANGLE = 54180.8616 DIHED = 76198.6927 1-4 NB = 25396.0364 1-4 EEL = 341511.1649 VDWAALS = 231159.7195 EELEC = -2881021.3692 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4856E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 347000 TIME(PS) = 92247.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644230.3490 EKtot = 487723.5329 EPtot = -2131953.8819 BOND = 20624.6020 ANGLE = 54347.0398 DIHED = 76341.8986 1-4 NB = 25291.3721 1-4 EEL = 341316.8632 VDWAALS = 230063.2937 EELEC = -2879938.9514 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4540E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 348000 TIME(PS) = 92248.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644229.5363 EKtot = 488006.0091 EPtot = -2132235.5454 BOND = 20567.2324 ANGLE = 54280.2608 DIHED = 76305.3297 1-4 NB = 25271.4978 1-4 EEL = 341309.6757 VDWAALS = 229268.5095 EELEC = -2879238.0513 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4768E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 349000 TIME(PS) = 92249.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644232.1220 EKtot = 487915.6589 EPtot = -2132147.7809 BOND = 20510.3691 ANGLE = 54410.3559 DIHED = 76369.6839 1-4 NB = 25135.8290 1-4 EEL = 341195.9401 VDWAALS = 231272.7202 EELEC = -2881042.6791 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4733E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 350000 TIME(PS) = 92250.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644231.3835 EKtot = 487713.4671 EPtot = -2131944.8506 BOND = 20673.0413 ANGLE = 54307.3160 DIHED = 76069.7616 1-4 NB = 25312.9750 1-4 EEL = 341297.2570 VDWAALS = 230192.4406 EELEC = -2879797.6421 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 351000 TIME(PS) = 92251.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644236.4171 EKtot = 487975.1451 EPtot = -2132211.5622 BOND = 20296.6640 ANGLE = 54277.0008 DIHED = 76232.9904 1-4 NB = 25371.3560 1-4 EEL = 341255.5985 VDWAALS = 230843.1459 EELEC = -2880488.3179 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5007E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 352000 TIME(PS) = 92252.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644233.3100 EKtot = 488310.6436 EPtot = -2132543.9536 BOND = 20407.8130 ANGLE = 54404.4813 DIHED = 76139.4735 1-4 NB = 25242.3456 1-4 EEL = 341049.6636 VDWAALS = 230511.0412 EELEC = -2880298.7717 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4924E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 353000 TIME(PS) = 92253.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644229.9397 EKtot = 488447.0817 EPtot = -2132677.0214 BOND = 20527.4743 ANGLE = 54023.3253 DIHED = 76127.8336 1-4 NB = 25348.3895 1-4 EEL = 341308.8772 VDWAALS = 229972.2398 EELEC = -2879985.1611 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4848E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 354000 TIME(PS) = 92254.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644226.5837 EKtot = 487923.8566 EPtot = -2132150.4403 BOND = 20270.8821 ANGLE = 54253.7026 DIHED = 76302.1781 1-4 NB = 25203.5639 1-4 EEL = 341356.7979 VDWAALS = 230891.0826 EELEC = -2880428.6476 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5095E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 355000 TIME(PS) = 92255.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644223.1946 EKtot = 487485.8966 EPtot = -2131709.0912 BOND = 20316.8886 ANGLE = 54486.8818 DIHED = 76135.0223 1-4 NB = 25140.8839 1-4 EEL = 341104.4313 VDWAALS = 230865.6805 EELEC = -2879758.8796 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4532E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 356000 TIME(PS) = 92256.000 TEMP(K) = 319.35 PRESS = 0.0 Etot = -1644228.2870 EKtot = 488525.4900 EPtot = -2132753.7769 BOND = 20443.8074 ANGLE = 54422.9958 DIHED = 76240.2398 1-4 NB = 25287.2989 1-4 EEL = 341058.4790 VDWAALS = 231455.4680 EELEC = -2881662.0658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4845E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 357000 TIME(PS) = 92257.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644232.9690 EKtot = 487955.6797 EPtot = -2132188.6488 BOND = 20103.8663 ANGLE = 54398.1283 DIHED = 76110.8034 1-4 NB = 25248.8775 1-4 EEL = 341346.6030 VDWAALS = 230943.6011 EELEC = -2880340.5284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4999E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 358000 TIME(PS) = 92258.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644231.2802 EKtot = 488020.9574 EPtot = -2132252.2376 BOND = 20263.1305 ANGLE = 54291.5787 DIHED = 76078.7521 1-4 NB = 25285.1197 1-4 EEL = 341278.9100 VDWAALS = 230013.0651 EELEC = -2879462.7937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4398E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 359000 TIME(PS) = 92259.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644225.8740 EKtot = 487961.0723 EPtot = -2132186.9463 BOND = 20447.2544 ANGLE = 54333.0909 DIHED = 76128.6407 1-4 NB = 25277.7787 1-4 EEL = 341477.0212 VDWAALS = 230861.6829 EELEC = -2880712.4152 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4694E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 360000 TIME(PS) = 92260.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644226.3378 EKtot = 487992.3197 EPtot = -2132218.6575 BOND = 20433.5288 ANGLE = 54539.9853 DIHED = 76181.7902 1-4 NB = 25177.7258 1-4 EEL = 341430.7264 VDWAALS = 231113.0450 EELEC = -2881095.4591 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4432E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 361000 TIME(PS) = 92261.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644229.3875 EKtot = 487993.5975 EPtot = -2132222.9849 BOND = 20388.8521 ANGLE = 54355.3885 DIHED = 76195.5414 1-4 NB = 25258.8167 1-4 EEL = 341321.1140 VDWAALS = 231304.5980 EELEC = -2881047.2957 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4800E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 362000 TIME(PS) = 92262.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644230.9874 EKtot = 488147.0840 EPtot = -2132378.0713 BOND = 20304.1313 ANGLE = 54312.7717 DIHED = 76187.9818 1-4 NB = 25328.3848 1-4 EEL = 341197.0716 VDWAALS = 230815.8633 EELEC = -2880524.2758 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4363E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 363000 TIME(PS) = 92263.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644228.1708 EKtot = 487877.6354 EPtot = -2132105.8062 BOND = 20492.0615 ANGLE = 54115.0754 DIHED = 76164.3919 1-4 NB = 25232.2875 1-4 EEL = 341545.1506 VDWAALS = 230917.5900 EELEC = -2880572.3631 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4652E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 364000 TIME(PS) = 92264.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644231.5446 EKtot = 487668.9406 EPtot = -2131900.4852 BOND = 20448.1395 ANGLE = 54358.4334 DIHED = 76375.3602 1-4 NB = 25117.3127 1-4 EEL = 341189.0941 VDWAALS = 230410.3789 EELEC = -2879799.2040 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4682E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 365000 TIME(PS) = 92265.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644225.5607 EKtot = 488241.9999 EPtot = -2132467.5606 BOND = 20644.3207 ANGLE = 54336.4428 DIHED = 76064.6610 1-4 NB = 25293.5270 1-4 EEL = 341481.0947 VDWAALS = 230340.1528 EELEC = -2880627.7596 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 366000 TIME(PS) = 92266.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644229.5001 EKtot = 488081.8209 EPtot = -2132311.3210 BOND = 20623.7309 ANGLE = 54103.0372 DIHED = 76263.5811 1-4 NB = 25209.9686 1-4 EEL = 341079.7457 VDWAALS = 231878.8128 EELEC = -2881470.1974 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4805E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 367000 TIME(PS) = 92267.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644225.9215 EKtot = 487596.2070 EPtot = -2131822.1285 BOND = 20582.1814 ANGLE = 54326.9335 DIHED = 76202.2298 1-4 NB = 25193.9918 1-4 EEL = 341247.0724 VDWAALS = 229951.2029 EELEC = -2879325.7403 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4673E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 368000 TIME(PS) = 92268.000 TEMP(K) = 318.45 PRESS = 0.0 Etot = -1644230.0596 EKtot = 487136.8912 EPtot = -2131366.9507 BOND = 20689.3986 ANGLE = 54058.6539 DIHED = 76046.6510 1-4 NB = 25395.4922 1-4 EEL = 341286.0088 VDWAALS = 230158.3090 EELEC = -2879001.4643 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 369000 TIME(PS) = 92269.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644226.7204 EKtot = 487630.9112 EPtot = -2131857.6316 BOND = 20549.1105 ANGLE = 54282.1572 DIHED = 76259.9574 1-4 NB = 25189.5840 1-4 EEL = 341279.9824 VDWAALS = 230754.3831 EELEC = -2880172.8062 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 370000 TIME(PS) = 92270.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644229.7200 EKtot = 488363.1211 EPtot = -2132592.8411 BOND = 20472.9712 ANGLE = 54410.4731 DIHED = 76224.9449 1-4 NB = 25155.1295 1-4 EEL = 341131.8160 VDWAALS = 230610.9401 EELEC = -2880599.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 371000 TIME(PS) = 92271.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644227.1168 EKtot = 487913.3917 EPtot = -2132140.5085 BOND = 20374.6633 ANGLE = 54578.3286 DIHED = 76184.0196 1-4 NB = 25316.5875 1-4 EEL = 341063.8953 VDWAALS = 231701.6610 EELEC = -2881359.6638 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 372000 TIME(PS) = 92272.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644224.8756 EKtot = 488247.0813 EPtot = -2132471.9569 BOND = 20651.5581 ANGLE = 54362.8804 DIHED = 76225.2602 1-4 NB = 25192.1757 1-4 EEL = 341273.1657 VDWAALS = 230750.4978 EELEC = -2880927.4948 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4382E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 373000 TIME(PS) = 92273.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644227.1550 EKtot = 487729.2692 EPtot = -2131956.4242 BOND = 20463.4181 ANGLE = 54249.9832 DIHED = 76189.8569 1-4 NB = 25281.0277 1-4 EEL = 341195.6344 VDWAALS = 230908.9370 EELEC = -2880245.2814 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4892E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 374000 TIME(PS) = 92274.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644229.1278 EKtot = 488574.9427 EPtot = -2132804.0705 BOND = 20650.0103 ANGLE = 54198.4190 DIHED = 76215.4508 1-4 NB = 25213.0807 1-4 EEL = 341001.7232 VDWAALS = 230145.5715 EELEC = -2880228.3260 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4569E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 375000 TIME(PS) = 92275.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644230.4520 EKtot = 488629.9298 EPtot = -2132860.3818 BOND = 20512.2100 ANGLE = 54451.6096 DIHED = 76092.7625 1-4 NB = 25238.6161 1-4 EEL = 341551.4475 VDWAALS = 231533.0884 EELEC = -2882240.1159 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4843E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 376000 TIME(PS) = 92276.000 TEMP(K) = 319.25 PRESS = 0.0 Etot = -1644230.2992 EKtot = 488363.3127 EPtot = -2132593.6119 BOND = 20624.8444 ANGLE = 54121.5052 DIHED = 76122.7793 1-4 NB = 25221.2789 1-4 EEL = 341433.2096 VDWAALS = 231638.5690 EELEC = -2881755.7985 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 377000 TIME(PS) = 92277.000 TEMP(K) = 319.56 PRESS = 0.0 Etot = -1644231.6878 EKtot = 488841.8770 EPtot = -2133073.5648 BOND = 20431.1290 ANGLE = 54495.9816 DIHED = 75987.2085 1-4 NB = 25205.4077 1-4 EEL = 341204.8312 VDWAALS = 229754.3783 EELEC = -2880152.5011 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4704E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 378000 TIME(PS) = 92278.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644232.4518 EKtot = 488121.4139 EPtot = -2132353.8657 BOND = 20707.5535 ANGLE = 54397.5251 DIHED = 76264.5355 1-4 NB = 25281.7713 1-4 EEL = 341368.8665 VDWAALS = 230542.9488 EELEC = -2880917.0666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4971E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 379000 TIME(PS) = 92279.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644229.2398 EKtot = 488611.5768 EPtot = -2132840.8167 BOND = 20415.6228 ANGLE = 54709.9241 DIHED = 76167.5521 1-4 NB = 25194.9311 1-4 EEL = 341366.6362 VDWAALS = 232717.4650 EELEC = -2883412.9479 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4412E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 380000 TIME(PS) = 92280.000 TEMP(K) = 319.18 PRESS = 0.0 Etot = -1644231.3174 EKtot = 488257.0067 EPtot = -2132488.3241 BOND = 20541.2468 ANGLE = 54083.6995 DIHED = 76286.0951 1-4 NB = 25247.6678 1-4 EEL = 341347.7751 VDWAALS = 231351.9579 EELEC = -2881346.7664 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4769E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 381000 TIME(PS) = 92281.000 TEMP(K) = 318.99 PRESS = 0.0 Etot = -1644226.4463 EKtot = 487974.0310 EPtot = -2132200.4773 BOND = 20363.4310 ANGLE = 54396.5640 DIHED = 76311.5228 1-4 NB = 25186.9107 1-4 EEL = 341421.8690 VDWAALS = 229774.8383 EELEC = -2879655.6130 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 382000 TIME(PS) = 92282.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644225.2151 EKtot = 487827.5340 EPtot = -2132052.7492 BOND = 20689.0552 ANGLE = 54610.2933 DIHED = 76128.8486 1-4 NB = 25165.6637 1-4 EEL = 341412.9364 VDWAALS = 230731.6010 EELEC = -2880791.1472 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4588E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 383000 TIME(PS) = 92283.000 TEMP(K) = 318.61 PRESS = 0.0 Etot = -1644221.8128 EKtot = 487384.3051 EPtot = -2131606.1179 BOND = 20506.0345 ANGLE = 54254.5759 DIHED = 76081.7624 1-4 NB = 25234.2902 1-4 EEL = 341604.0507 VDWAALS = 228990.3103 EELEC = -2878277.1420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4529E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 384000 TIME(PS) = 92284.000 TEMP(K) = 319.61 PRESS = 0.0 Etot = -1644228.7409 EKtot = 488922.8225 EPtot = -2133151.5634 BOND = 20414.5001 ANGLE = 54511.4263 DIHED = 76173.4731 1-4 NB = 25141.4450 1-4 EEL = 341315.3915 VDWAALS = 230969.3528 EELEC = -2881677.1522 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4746E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 385000 TIME(PS) = 92285.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644226.8093 EKtot = 487499.4777 EPtot = -2131726.2870 BOND = 20582.1358 ANGLE = 54268.6317 DIHED = 76329.4335 1-4 NB = 25233.5384 1-4 EEL = 341460.9184 VDWAALS = 230533.8602 EELEC = -2880134.8050 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4893E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 386000 TIME(PS) = 92286.000 TEMP(K) = 319.23 PRESS = 0.0 Etot = -1644223.9356 EKtot = 488338.0897 EPtot = -2132562.0253 BOND = 20527.4805 ANGLE = 54550.5976 DIHED = 76413.0566 1-4 NB = 25256.3666 1-4 EEL = 341248.6011 VDWAALS = 231579.0338 EELEC = -2882137.1615 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4858E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 387000 TIME(PS) = 92287.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644227.2109 EKtot = 487917.6121 EPtot = -2132144.8231 BOND = 20676.3044 ANGLE = 54174.6229 DIHED = 76319.4173 1-4 NB = 25290.2025 1-4 EEL = 341458.8596 VDWAALS = 230713.6630 EELEC = -2880777.8928 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4844E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 388000 TIME(PS) = 92288.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644226.5777 EKtot = 487873.9963 EPtot = -2132100.5740 BOND = 20568.7512 ANGLE = 54374.2441 DIHED = 76243.3323 1-4 NB = 25179.5757 1-4 EEL = 341212.4081 VDWAALS = 230306.4380 EELEC = -2879985.3234 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4521E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 389000 TIME(PS) = 92289.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644232.2179 EKtot = 488580.3193 EPtot = -2132812.5373 BOND = 20468.0230 ANGLE = 54369.8851 DIHED = 76339.8338 1-4 NB = 25275.8602 1-4 EEL = 341260.7636 VDWAALS = 229185.9896 EELEC = -2879712.8926 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4686E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 390000 TIME(PS) = 92290.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644231.0781 EKtot = 487671.5552 EPtot = -2131902.6333 BOND = 20371.3726 ANGLE = 54394.1649 DIHED = 76279.6811 1-4 NB = 25316.2973 1-4 EEL = 341461.8357 VDWAALS = 229900.9411 EELEC = -2879626.9261 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4900E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 391000 TIME(PS) = 92291.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644227.2664 EKtot = 488205.8258 EPtot = -2132433.0921 BOND = 20457.4773 ANGLE = 54335.3373 DIHED = 76309.8134 1-4 NB = 25257.3863 1-4 EEL = 341223.4929 VDWAALS = 230294.4503 EELEC = -2880311.0496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 392000 TIME(PS) = 92292.000 TEMP(K) = 318.17 PRESS = 0.0 Etot = -1644222.1757 EKtot = 486713.9121 EPtot = -2130936.0878 BOND = 20682.8713 ANGLE = 54426.6365 DIHED = 76316.7001 1-4 NB = 25189.5280 1-4 EEL = 341243.4382 VDWAALS = 229141.0668 EELEC = -2877936.3286 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 393000 TIME(PS) = 92293.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644226.4360 EKtot = 487359.3980 EPtot = -2131585.8340 BOND = 20487.7723 ANGLE = 54469.9656 DIHED = 76354.9381 1-4 NB = 25287.5744 1-4 EEL = 341463.6058 VDWAALS = 230676.9305 EELEC = -2880326.6208 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4619E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 394000 TIME(PS) = 92294.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644229.2413 EKtot = 487300.9565 EPtot = -2131530.1978 BOND = 20434.0144 ANGLE = 54160.4411 DIHED = 76196.6107 1-4 NB = 25308.6308 1-4 EEL = 341539.2605 VDWAALS = 230275.8409 EELEC = -2879444.9961 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4810E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 395000 TIME(PS) = 92295.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644225.6379 EKtot = 487739.5056 EPtot = -2131965.1435 BOND = 20637.7453 ANGLE = 54412.4240 DIHED = 76316.4371 1-4 NB = 25209.0752 1-4 EEL = 340961.0997 VDWAALS = 231382.6392 EELEC = -2880884.5641 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4781E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 396000 TIME(PS) = 92296.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644227.7248 EKtot = 487427.6077 EPtot = -2131655.3325 BOND = 20616.8644 ANGLE = 54571.2910 DIHED = 76214.1709 1-4 NB = 25282.5617 1-4 EEL = 341559.9604 VDWAALS = 230045.1848 EELEC = -2879945.3658 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 397000 TIME(PS) = 92297.000 TEMP(K) = 319.20 PRESS = 0.0 Etot = -1644233.3780 EKtot = 488295.0290 EPtot = -2132528.4071 BOND = 20502.2884 ANGLE = 54418.3352 DIHED = 76338.5306 1-4 NB = 25332.3396 1-4 EEL = 341268.3766 VDWAALS = 231895.3879 EELEC = -2882283.6653 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4663E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 398000 TIME(PS) = 92298.000 TEMP(K) = 318.82 PRESS = 0.0 Etot = -1644225.4501 EKtot = 487706.3279 EPtot = -2131931.7779 BOND = 20773.7807 ANGLE = 54333.4179 DIHED = 76343.8407 1-4 NB = 25218.1143 1-4 EEL = 341192.3654 VDWAALS = 229719.1889 EELEC = -2879512.4857 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4703E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 399000 TIME(PS) = 92299.000 TEMP(K) = 319.30 PRESS = 0.0 Etot = -1644231.9805 EKtot = 488435.0290 EPtot = -2132667.0095 BOND = 20553.8263 ANGLE = 54572.6378 DIHED = 76181.4056 1-4 NB = 25152.9075 1-4 EEL = 341234.9586 VDWAALS = 229256.5059 EELEC = -2879619.2512 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4632E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 400000 TIME(PS) = 92300.000 TEMP(K) = 318.59 PRESS = 0.0 Etot = -1644229.8076 EKtot = 487353.7760 EPtot = -2131583.5836 BOND = 20376.2407 ANGLE = 54772.0545 DIHED = 76277.6846 1-4 NB = 25286.6864 1-4 EEL = 341458.4733 VDWAALS = 230777.8926 EELEC = -2880532.6156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4777E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 401000 TIME(PS) = 92301.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644226.2256 EKtot = 487943.6671 EPtot = -2132169.8927 BOND = 20514.6094 ANGLE = 54531.2781 DIHED = 76191.4599 1-4 NB = 25253.5498 1-4 EEL = 341334.3172 VDWAALS = 229602.3823 EELEC = -2879597.4894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4725E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 402000 TIME(PS) = 92302.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644231.1551 EKtot = 487255.0159 EPtot = -2131486.1710 BOND = 20306.0198 ANGLE = 54356.5737 DIHED = 76278.7629 1-4 NB = 25492.0781 1-4 EEL = 341527.1588 VDWAALS = 229566.7005 EELEC = -2879013.4649 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4626E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 403000 TIME(PS) = 92303.000 TEMP(K) = 318.35 PRESS = 0.0 Etot = -1644228.5544 EKtot = 486989.0445 EPtot = -2131217.5989 BOND = 20811.3189 ANGLE = 54401.6875 DIHED = 76206.2505 1-4 NB = 25223.6795 1-4 EEL = 340926.2781 VDWAALS = 229861.7745 EELEC = -2878648.5879 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4281E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 404000 TIME(PS) = 92304.000 TEMP(K) = 319.32 PRESS = 0.0 Etot = -1644230.4153 EKtot = 488473.8262 EPtot = -2132704.2415 BOND = 20561.2327 ANGLE = 54130.5937 DIHED = 76272.6015 1-4 NB = 25348.5785 1-4 EEL = 341283.3740 VDWAALS = 231625.5674 EELEC = -2881926.1893 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4802E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 405000 TIME(PS) = 92305.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644231.5591 EKtot = 488162.3448 EPtot = -2132393.9039 BOND = 20494.1726 ANGLE = 54383.8599 DIHED = 76276.2493 1-4 NB = 25206.2525 1-4 EEL = 341398.8863 VDWAALS = 230375.3886 EELEC = -2880528.7132 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 406000 TIME(PS) = 92306.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644227.1268 EKtot = 487947.5443 EPtot = -2132174.6711 BOND = 20462.1064 ANGLE = 54675.9588 DIHED = 76135.8869 1-4 NB = 25244.7996 1-4 EEL = 341129.5624 VDWAALS = 231316.5097 EELEC = -2881139.4949 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4814E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 407000 TIME(PS) = 92307.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644230.2629 EKtot = 488128.9693 EPtot = -2132359.2323 BOND = 20357.2991 ANGLE = 54199.4648 DIHED = 76417.2233 1-4 NB = 25331.6354 1-4 EEL = 341333.6783 VDWAALS = 230724.8930 EELEC = -2880723.4262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4672E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 408000 TIME(PS) = 92308.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644225.0919 EKtot = 487458.4712 EPtot = -2131683.5631 BOND = 20526.1846 ANGLE = 54074.1640 DIHED = 76327.8106 1-4 NB = 25193.7958 1-4 EEL = 341127.1180 VDWAALS = 229751.3753 EELEC = -2878684.0116 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4962E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 409000 TIME(PS) = 92309.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644225.3515 EKtot = 486885.7931 EPtot = -2131111.1446 BOND = 20600.6836 ANGLE = 54299.9364 DIHED = 76221.4690 1-4 NB = 25207.8243 1-4 EEL = 341306.7986 VDWAALS = 230377.4981 EELEC = -2879125.3547 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 410000 TIME(PS) = 92310.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644233.7065 EKtot = 488240.9007 EPtot = -2132474.6073 BOND = 20288.1702 ANGLE = 54297.0789 DIHED = 76316.8050 1-4 NB = 25198.9436 1-4 EEL = 341285.7085 VDWAALS = 230574.3285 EELEC = -2880435.6420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5013E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 411000 TIME(PS) = 92311.000 TEMP(K) = 319.24 PRESS = 0.0 Etot = -1644227.6162 EKtot = 488352.2081 EPtot = -2132579.8243 BOND = 20617.1064 ANGLE = 54276.7688 DIHED = 76226.5106 1-4 NB = 25251.9024 1-4 EEL = 341141.2994 VDWAALS = 230990.5813 EELEC = -2881083.9931 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4960E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 412000 TIME(PS) = 92312.000 TEMP(K) = 319.15 PRESS = 0.0 Etot = -1644226.4070 EKtot = 488213.4097 EPtot = -2132439.8166 BOND = 20536.2909 ANGLE = 54339.8763 DIHED = 76239.5992 1-4 NB = 25225.7146 1-4 EEL = 340989.8564 VDWAALS = 230197.6017 EELEC = -2879968.7557 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4756E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 413000 TIME(PS) = 92313.000 TEMP(K) = 318.68 PRESS = 0.0 Etot = -1644223.6530 EKtot = 487500.1069 EPtot = -2131723.7599 BOND = 20419.2503 ANGLE = 54682.2013 DIHED = 76223.1647 1-4 NB = 25186.3001 1-4 EEL = 341016.4661 VDWAALS = 231206.2714 EELEC = -2880457.4138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 414000 TIME(PS) = 92314.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644229.7206 EKtot = 488072.7131 EPtot = -2132302.4337 BOND = 20540.5348 ANGLE = 54336.1873 DIHED = 76422.2804 1-4 NB = 25236.1177 1-4 EEL = 341225.7889 VDWAALS = 230771.1389 EELEC = -2880834.4817 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 415000 TIME(PS) = 92315.000 TEMP(K) = 319.26 PRESS = 0.0 Etot = -1644230.4680 EKtot = 488380.0151 EPtot = -2132610.4831 BOND = 20620.3017 ANGLE = 53990.1113 DIHED = 76138.7921 1-4 NB = 25255.7863 1-4 EEL = 341198.9575 VDWAALS = 231761.5655 EELEC = -2881575.9976 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4575E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 416000 TIME(PS) = 92316.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644235.8924 EKtot = 488458.8589 EPtot = -2132694.7514 BOND = 20628.4467 ANGLE = 54000.6081 DIHED = 76349.5846 1-4 NB = 25176.7259 1-4 EEL = 341212.6249 VDWAALS = 229909.8728 EELEC = -2879972.6144 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4745E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 417000 TIME(PS) = 92317.000 TEMP(K) = 318.73 PRESS = 0.0 Etot = -1644232.4679 EKtot = 487568.5145 EPtot = -2131800.9824 BOND = 20384.3614 ANGLE = 54027.5575 DIHED = 76282.8297 1-4 NB = 25316.3991 1-4 EEL = 341280.3721 VDWAALS = 230641.1855 EELEC = -2879733.6878 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4680E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 418000 TIME(PS) = 92318.000 TEMP(K) = 319.11 PRESS = 0.0 Etot = -1644226.7948 EKtot = 488145.5520 EPtot = -2132372.3468 BOND = 20412.6452 ANGLE = 54350.7826 DIHED = 76136.0835 1-4 NB = 25295.1189 1-4 EEL = 341456.2568 VDWAALS = 230497.3641 EELEC = -2880520.5979 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4618E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 419000 TIME(PS) = 92319.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644230.7575 EKtot = 488573.5386 EPtot = -2132804.2961 BOND = 20573.4053 ANGLE = 54213.6381 DIHED = 76385.5201 1-4 NB = 25399.3528 1-4 EEL = 341219.6989 VDWAALS = 230836.1026 EELEC = -2881432.0138 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4719E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 420000 TIME(PS) = 92320.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644226.0479 EKtot = 488058.3973 EPtot = -2132284.4453 BOND = 20417.5582 ANGLE = 54323.8238 DIHED = 76199.8957 1-4 NB = 25331.6116 1-4 EEL = 341632.5745 VDWAALS = 230072.9754 EELEC = -2880262.8845 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4783E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 421000 TIME(PS) = 92321.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644224.7463 EKtot = 487463.4861 EPtot = -2131688.2324 BOND = 20477.8792 ANGLE = 54403.9252 DIHED = 76360.9216 1-4 NB = 25296.1652 1-4 EEL = 341295.4367 VDWAALS = 230095.2603 EELEC = -2879617.8207 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4785E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 422000 TIME(PS) = 92322.000 TEMP(K) = 319.08 PRESS = 0.0 Etot = -1644232.4632 EKtot = 488102.5786 EPtot = -2132335.0418 BOND = 20450.4662 ANGLE = 54067.7091 DIHED = 76058.0547 1-4 NB = 25216.2068 1-4 EEL = 341196.3117 VDWAALS = 229888.5127 EELEC = -2879212.3029 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4665E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 423000 TIME(PS) = 92323.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644234.5110 EKtot = 487643.5597 EPtot = -2131878.0707 BOND = 20426.0936 ANGLE = 54197.0487 DIHED = 76202.4829 1-4 NB = 25356.7881 1-4 EEL = 341516.1749 VDWAALS = 231889.4458 EELEC = -2881466.1047 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4593E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 424000 TIME(PS) = 92324.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644225.6176 EKtot = 487202.4842 EPtot = -2131428.1018 BOND = 20471.8844 ANGLE = 54125.7842 DIHED = 76181.8221 1-4 NB = 25214.4482 1-4 EEL = 341391.7293 VDWAALS = 229298.0796 EELEC = -2878111.8496 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4678E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 425000 TIME(PS) = 92325.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644226.5234 EKtot = 488463.0601 EPtot = -2132689.5835 BOND = 20477.4190 ANGLE = 53971.5142 DIHED = 76116.2298 1-4 NB = 25279.4022 1-4 EEL = 341313.0194 VDWAALS = 231196.5166 EELEC = -2881043.6847 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 426000 TIME(PS) = 92326.000 TEMP(K) = 319.39 PRESS = 0.0 Etot = -1644231.5406 EKtot = 488577.8812 EPtot = -2132809.4218 BOND = 20220.1101 ANGLE = 54193.8894 DIHED = 76367.4860 1-4 NB = 25280.2447 1-4 EEL = 341458.7825 VDWAALS = 232033.2520 EELEC = -2882363.1866 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4698E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 427000 TIME(PS) = 92327.000 TEMP(K) = 318.28 PRESS = 0.0 Etot = -1644225.7330 EKtot = 486883.9759 EPtot = -2131109.7090 BOND = 20628.7698 ANGLE = 54199.7933 DIHED = 76187.8670 1-4 NB = 25213.7831 1-4 EEL = 341254.9791 VDWAALS = 231254.0111 EELEC = -2879848.9123 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4808E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 428000 TIME(PS) = 92328.000 TEMP(K) = 318.97 PRESS = 0.0 Etot = -1644223.4655 EKtot = 487937.0959 EPtot = -2132160.5614 BOND = 20494.9287 ANGLE = 54369.5688 DIHED = 76371.2562 1-4 NB = 25246.4250 1-4 EEL = 341456.7561 VDWAALS = 231288.2201 EELEC = -2881387.7163 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4651E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 429000 TIME(PS) = 92329.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644227.6732 EKtot = 488056.1533 EPtot = -2132283.8266 BOND = 20426.1902 ANGLE = 54216.7355 DIHED = 76314.9170 1-4 NB = 25191.4328 1-4 EEL = 341011.0035 VDWAALS = 231030.2092 EELEC = -2880474.3146 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 430000 TIME(PS) = 92330.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644227.7249 EKtot = 488392.4709 EPtot = -2132620.1958 BOND = 20365.0933 ANGLE = 54462.6808 DIHED = 76243.7539 1-4 NB = 25222.1438 1-4 EEL = 341378.6637 VDWAALS = 230879.2177 EELEC = -2881171.7490 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4907E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 431000 TIME(PS) = 92331.000 TEMP(K) = 319.12 PRESS = 0.0 Etot = -1644230.3218 EKtot = 488161.9863 EPtot = -2132392.3081 BOND = 20416.8725 ANGLE = 54661.7317 DIHED = 76206.9314 1-4 NB = 25241.9131 1-4 EEL = 341147.3219 VDWAALS = 230010.4368 EELEC = -2880077.5156 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4692E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 432000 TIME(PS) = 92332.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644229.2975 EKtot = 488415.7097 EPtot = -2132645.0071 BOND = 20449.4174 ANGLE = 54108.4917 DIHED = 76351.4452 1-4 NB = 25106.0558 1-4 EEL = 341413.7565 VDWAALS = 230544.1549 EELEC = -2880618.3287 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4859E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 433000 TIME(PS) = 92333.000 TEMP(K) = 318.98 PRESS = 0.0 Etot = -1644225.1206 EKtot = 487949.3066 EPtot = -2132174.4272 BOND = 20438.9468 ANGLE = 54492.4137 DIHED = 76223.8894 1-4 NB = 25192.2105 1-4 EEL = 341134.8337 VDWAALS = 230325.5207 EELEC = -2879982.2420 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4753E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 434000 TIME(PS) = 92334.000 TEMP(K) = 318.44 PRESS = 0.0 Etot = -1644222.0845 EKtot = 487125.4335 EPtot = -2131347.5181 BOND = 20405.9943 ANGLE = 54580.1795 DIHED = 76071.0176 1-4 NB = 25255.8312 1-4 EEL = 341346.0728 VDWAALS = 231780.8226 EELEC = -2880787.4362 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4639E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 435000 TIME(PS) = 92335.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644227.7227 EKtot = 487909.2180 EPtot = -2132136.9407 BOND = 20240.0811 ANGLE = 54342.8780 DIHED = 76181.4734 1-4 NB = 25241.1714 1-4 EEL = 341226.8460 VDWAALS = 230256.0925 EELEC = -2879625.4831 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4422E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 436000 TIME(PS) = 92336.000 TEMP(K) = 319.10 PRESS = 0.0 Etot = -1644227.9311 EKtot = 488131.1502 EPtot = -2132359.0813 BOND = 20346.3035 ANGLE = 54466.7870 DIHED = 76170.1608 1-4 NB = 25128.0391 1-4 EEL = 341309.0012 VDWAALS = 230459.3897 EELEC = -2880238.7625 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4824E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 437000 TIME(PS) = 92337.000 TEMP(K) = 318.81 PRESS = 0.0 Etot = -1644224.6834 EKtot = 487696.6694 EPtot = -2131921.3528 BOND = 20474.9806 ANGLE = 54273.5774 DIHED = 76130.7361 1-4 NB = 25241.9777 1-4 EEL = 341209.4602 VDWAALS = 229908.9400 EELEC = -2879161.0247 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4518E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 438000 TIME(PS) = 92338.000 TEMP(K) = 319.02 PRESS = 0.0 Etot = -1644226.2024 EKtot = 488008.6564 EPtot = -2132234.8588 BOND = 20514.1361 ANGLE = 54338.0864 DIHED = 76112.3062 1-4 NB = 25172.8044 1-4 EEL = 341073.9983 VDWAALS = 229061.3068 EELEC = -2878507.4971 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4916E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 439000 TIME(PS) = 92339.000 TEMP(K) = 318.79 PRESS = 0.0 Etot = -1644227.8372 EKtot = 487665.9091 EPtot = -2131893.7463 BOND = 20391.0857 ANGLE = 54384.1465 DIHED = 76107.6615 1-4 NB = 25097.1398 1-4 EEL = 341003.5989 VDWAALS = 230088.7658 EELEC = -2878966.1445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4864E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 440000 TIME(PS) = 92340.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644227.0496 EKtot = 487307.9679 EPtot = -2131535.0175 BOND = 20670.0122 ANGLE = 54217.2818 DIHED = 76061.6486 1-4 NB = 25258.1171 1-4 EEL = 341280.5769 VDWAALS = 229700.2856 EELEC = -2878722.9396 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4972E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 441000 TIME(PS) = 92341.000 TEMP(K) = 318.96 PRESS = 0.0 Etot = -1644227.8136 EKtot = 487917.9527 EPtot = -2132145.7663 BOND = 20275.6396 ANGLE = 54268.8744 DIHED = 76091.2751 1-4 NB = 25097.2864 1-4 EEL = 341336.3919 VDWAALS = 229741.5165 EELEC = -2878956.7501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4506E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 442000 TIME(PS) = 92342.000 TEMP(K) = 318.95 PRESS = 0.0 Etot = -1644231.2432 EKtot = 487909.3361 EPtot = -2132140.5792 BOND = 20416.4795 ANGLE = 53986.7412 DIHED = 76183.4448 1-4 NB = 25268.7886 1-4 EEL = 341292.1867 VDWAALS = 230322.5332 EELEC = -2879610.7533 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4490E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 443000 TIME(PS) = 92343.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644215.6357 EKtot = 487316.5132 EPtot = -2131532.1489 BOND = 20436.0608 ANGLE = 54491.7746 DIHED = 76041.7772 1-4 NB = 25143.5032 1-4 EEL = 340981.6883 VDWAALS = 230246.9904 EELEC = -2878873.9434 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4880E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 444000 TIME(PS) = 92344.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644229.3886 EKtot = 488451.1880 EPtot = -2132680.5767 BOND = 20519.7387 ANGLE = 54032.8419 DIHED = 76132.4871 1-4 NB = 25244.3913 1-4 EEL = 341099.3116 VDWAALS = 231106.2752 EELEC = -2880815.6224 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5094E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 445000 TIME(PS) = 92345.000 TEMP(K) = 318.91 PRESS = 0.0 Etot = -1644230.3306 EKtot = 487842.3657 EPtot = -2132072.6963 BOND = 20282.9264 ANGLE = 54420.8188 DIHED = 76168.8264 1-4 NB = 25265.2080 1-4 EEL = 341530.7302 VDWAALS = 229889.5833 EELEC = -2879630.7894 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4904E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 446000 TIME(PS) = 92346.000 TEMP(K) = 319.33 PRESS = 0.0 Etot = -1644230.8889 EKtot = 488495.8529 EPtot = -2132726.7418 BOND = 20443.3705 ANGLE = 53956.0046 DIHED = 76295.1371 1-4 NB = 25235.9774 1-4 EEL = 341153.2598 VDWAALS = 230519.0182 EELEC = -2880329.5093 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4563E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 447000 TIME(PS) = 92347.000 TEMP(K) = 319.06 PRESS = 0.0 Etot = -1644229.8982 EKtot = 488069.1292 EPtot = -2132299.0275 BOND = 20288.5965 ANGLE = 54148.0090 DIHED = 76249.5242 1-4 NB = 25231.0356 1-4 EEL = 341503.5301 VDWAALS = 230421.9246 EELEC = -2880141.6475 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4634E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 448000 TIME(PS) = 92348.000 TEMP(K) = 319.05 PRESS = 0.0 Etot = -1644230.3865 EKtot = 488057.6214 EPtot = -2132288.0078 BOND = 20401.1490 ANGLE = 54369.9835 DIHED = 76321.9143 1-4 NB = 25203.7888 1-4 EEL = 340942.7458 VDWAALS = 231226.5030 EELEC = -2880754.0922 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4955E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 449000 TIME(PS) = 92349.000 TEMP(K) = 318.26 PRESS = 0.0 Etot = -1644227.9612 EKtot = 486847.4012 EPtot = -2131075.3624 BOND = 20469.0460 ANGLE = 53987.7320 DIHED = 76284.7601 1-4 NB = 25365.7986 1-4 EEL = 341328.8393 VDWAALS = 231605.1162 EELEC = -2880116.6546 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5009E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 450000 TIME(PS) = 92350.000 TEMP(K) = 318.80 PRESS = 0.0 Etot = -1644227.1741 EKtot = 487678.9691 EPtot = -2131906.1432 BOND = 20340.8722 ANGLE = 54572.8290 DIHED = 76160.7952 1-4 NB = 25228.2003 1-4 EEL = 340899.4386 VDWAALS = 229118.5294 EELEC = -2878226.8080 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4914E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 451000 TIME(PS) = 92351.000 TEMP(K) = 319.31 PRESS = 0.0 Etot = -1644229.6079 EKtot = 488454.7121 EPtot = -2132684.3200 BOND = 20457.8849 ANGLE = 54123.7963 DIHED = 76167.0321 1-4 NB = 25266.6025 1-4 EEL = 341170.5235 VDWAALS = 229932.8166 EELEC = -2879802.9759 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4964E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 452000 TIME(PS) = 92352.000 TEMP(K) = 318.66 PRESS = 0.0 Etot = -1644223.4517 EKtot = 487469.3238 EPtot = -2131692.7756 BOND = 20363.2139 ANGLE = 54254.4098 DIHED = 76307.0265 1-4 NB = 25341.0971 1-4 EEL = 341455.9950 VDWAALS = 229975.5624 EELEC = -2879390.0803 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4584E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 453000 TIME(PS) = 92353.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644227.4464 EKtot = 487773.2593 EPtot = -2132000.7056 BOND = 20484.9232 ANGLE = 54419.6215 DIHED = 76200.2659 1-4 NB = 25304.2638 1-4 EEL = 341105.9483 VDWAALS = 230592.3268 EELEC = -2880108.0550 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4441E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 454000 TIME(PS) = 92354.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644228.3763 EKtot = 487505.5734 EPtot = -2131733.9498 BOND = 20513.3523 ANGLE = 54292.4749 DIHED = 76217.8679 1-4 NB = 25221.4659 1-4 EEL = 341206.0425 VDWAALS = 230603.3041 EELEC = -2879788.4575 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 455000 TIME(PS) = 92355.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644231.9531 EKtot = 487775.0179 EPtot = -2132006.9710 BOND = 20273.2549 ANGLE = 54481.9982 DIHED = 76183.2723 1-4 NB = 25341.2680 1-4 EEL = 341248.6770 VDWAALS = 230520.1712 EELEC = -2880055.6126 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4928E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 456000 TIME(PS) = 92356.000 TEMP(K) = 319.28 PRESS = 0.0 Etot = -1644233.1577 EKtot = 488406.0946 EPtot = -2132639.2523 BOND = 20470.4413 ANGLE = 54163.8578 DIHED = 76284.4316 1-4 NB = 25275.3942 1-4 EEL = 341207.8976 VDWAALS = 231218.9687 EELEC = -2881260.2435 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4620E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 457000 TIME(PS) = 92357.000 TEMP(K) = 319.14 PRESS = 0.0 Etot = -1644231.7736 EKtot = 488190.2886 EPtot = -2132422.0621 BOND = 20441.5182 ANGLE = 54340.5421 DIHED = 76061.1762 1-4 NB = 25186.6784 1-4 EEL = 340990.3668 VDWAALS = 229423.4903 EELEC = -2878865.8341 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4886E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 458000 TIME(PS) = 92358.000 TEMP(K) = 318.77 PRESS = 0.0 Etot = -1644230.4514 EKtot = 487637.2871 EPtot = -2131867.7385 BOND = 20599.2832 ANGLE = 54278.8157 DIHED = 76215.3566 1-4 NB = 25242.5166 1-4 EEL = 341210.4372 VDWAALS = 231574.7577 EELEC = -2880988.9055 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4551E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 459000 TIME(PS) = 92359.000 TEMP(K) = 318.67 PRESS = 0.0 Etot = -1644226.8085 EKtot = 487471.3265 EPtot = -2131698.1350 BOND = 20665.7914 ANGLE = 54487.6685 DIHED = 76162.8159 1-4 NB = 25266.8927 1-4 EEL = 341467.7583 VDWAALS = 230772.5292 EELEC = -2880521.5911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4498E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 460000 TIME(PS) = 92360.000 TEMP(K) = 319.04 PRESS = 0.0 Etot = -1644231.8848 EKtot = 488044.4752 EPtot = -2132276.3600 BOND = 20460.6104 ANGLE = 53977.2351 DIHED = 76216.0474 1-4 NB = 25393.1398 1-4 EEL = 341586.6326 VDWAALS = 229282.8284 EELEC = -2879192.8536 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4776E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 461000 TIME(PS) = 92361.000 TEMP(K) = 318.38 PRESS = 0.0 Etot = -1644224.3058 EKtot = 487038.6488 EPtot = -2131262.9546 BOND = 20696.0168 ANGLE = 54233.3432 DIHED = 76357.2976 1-4 NB = 25244.1175 1-4 EEL = 341407.3627 VDWAALS = 229579.4437 EELEC = -2878780.5361 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4559E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 462000 TIME(PS) = 92362.000 TEMP(K) = 318.75 PRESS = 0.0 Etot = -1644230.7776 EKtot = 487606.2191 EPtot = -2131836.9968 BOND = 20364.3126 ANGLE = 54427.4863 DIHED = 76170.5902 1-4 NB = 25280.9323 1-4 EEL = 341047.6312 VDWAALS = 229911.0515 EELEC = -2879039.0009 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4973E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 463000 TIME(PS) = 92363.000 TEMP(K) = 318.52 PRESS = 0.0 Etot = -1644226.5038 EKtot = 487248.4327 EPtot = -2131474.9366 BOND = 20586.1259 ANGLE = 54716.8226 DIHED = 76203.7750 1-4 NB = 25212.4621 1-4 EEL = 341127.1765 VDWAALS = 229869.0212 EELEC = -2879190.3198 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4862E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 464000 TIME(PS) = 92364.000 TEMP(K) = 318.71 PRESS = 0.0 Etot = -1644228.6610 EKtot = 487543.3469 EPtot = -2131772.0079 BOND = 20637.8180 ANGLE = 54431.0066 DIHED = 76226.5893 1-4 NB = 25172.5692 1-4 EEL = 341203.9118 VDWAALS = 230725.4755 EELEC = -2880169.3783 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5124E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 465000 TIME(PS) = 92365.000 TEMP(K) = 318.49 PRESS = 0.0 Etot = -1644226.5931 EKtot = 487207.8116 EPtot = -2131434.4047 BOND = 20757.4574 ANGLE = 54438.5585 DIHED = 76246.3115 1-4 NB = 25182.6398 1-4 EEL = 341136.8027 VDWAALS = 231344.3681 EELEC = -2880540.5427 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5023E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 466000 TIME(PS) = 92366.000 TEMP(K) = 318.56 PRESS = 0.0 Etot = -1644230.9037 EKtot = 487303.4391 EPtot = -2131534.3428 BOND = 20669.9348 ANGLE = 54709.6728 DIHED = 76336.9602 1-4 NB = 25200.7516 1-4 EEL = 340985.6139 VDWAALS = 231041.5363 EELEC = -2880478.8125 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4671E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 467000 TIME(PS) = 92367.000 TEMP(K) = 319.00 PRESS = 0.0 Etot = -1644228.4987 EKtot = 487981.9116 EPtot = -2132210.4104 BOND = 20465.5195 ANGLE = 54823.6733 DIHED = 76198.5854 1-4 NB = 25292.9438 1-4 EEL = 341033.4638 VDWAALS = 230347.2063 EELEC = -2880371.8026 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4667E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 468000 TIME(PS) = 92368.000 TEMP(K) = 318.90 PRESS = 0.0 Etot = -1644224.6203 EKtot = 487829.1626 EPtot = -2132053.7829 BOND = 20405.6507 ANGLE = 54798.0105 DIHED = 76401.1998 1-4 NB = 25136.7320 1-4 EEL = 341125.5939 VDWAALS = 230055.5565 EELEC = -2879976.5262 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5093E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 469000 TIME(PS) = 92369.000 TEMP(K) = 318.62 PRESS = 0.0 Etot = -1644228.2820 EKtot = 487403.9150 EPtot = -2131632.1969 BOND = 20760.6019 ANGLE = 54353.8413 DIHED = 76136.6799 1-4 NB = 25218.9798 1-4 EEL = 341094.6706 VDWAALS = 229480.1580 EELEC = -2878677.1284 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4469E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 470000 TIME(PS) = 92370.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644229.0098 EKtot = 488128.7819 EPtot = -2132357.7918 BOND = 20233.1734 ANGLE = 54438.9616 DIHED = 76290.2730 1-4 NB = 25346.3742 1-4 EEL = 341248.2999 VDWAALS = 230723.5707 EELEC = -2880638.4445 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4792E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 471000 TIME(PS) = 92371.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644224.7187 EKtot = 487652.9570 EPtot = -2131877.6757 BOND = 20620.9356 ANGLE = 54453.7642 DIHED = 76178.1393 1-4 NB = 25214.4839 1-4 EEL = 341305.1839 VDWAALS = 230575.9508 EELEC = -2880226.1334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4501E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 472000 TIME(PS) = 92372.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644226.7193 EKtot = 487514.0045 EPtot = -2131740.7238 BOND = 20420.2805 ANGLE = 54302.9107 DIHED = 76119.2257 1-4 NB = 25357.3292 1-4 EEL = 341439.5429 VDWAALS = 230132.9207 EELEC = -2879512.9334 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4713E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 473000 TIME(PS) = 92373.000 TEMP(K) = 318.78 PRESS = 0.0 Etot = -1644225.2165 EKtot = 487652.8702 EPtot = -2131878.0867 BOND = 20534.6018 ANGLE = 54187.4454 DIHED = 76244.1193 1-4 NB = 25309.8308 1-4 EEL = 341340.5308 VDWAALS = 231415.9686 EELEC = -2880910.5834 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4775E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 474000 TIME(PS) = 92374.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644228.7460 EKtot = 487991.8319 EPtot = -2132220.5779 BOND = 20522.4686 ANGLE = 54299.3234 DIHED = 76196.9774 1-4 NB = 25322.6624 1-4 EEL = 341079.4480 VDWAALS = 230649.2335 EELEC = -2880290.6911 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4463E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 475000 TIME(PS) = 92375.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644221.3961 EKtot = 487759.0973 EPtot = -2131980.4934 BOND = 20607.7863 ANGLE = 54426.6189 DIHED = 76170.7661 1-4 NB = 25194.6681 1-4 EEL = 341140.2028 VDWAALS = 230862.4247 EELEC = -2880382.9604 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4683E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 476000 TIME(PS) = 92376.000 TEMP(K) = 319.55 PRESS = 0.0 Etot = -1644228.1699 EKtot = 488819.5749 EPtot = -2133047.7448 BOND = 20511.5383 ANGLE = 54161.4934 DIHED = 76130.5408 1-4 NB = 25318.6423 1-4 EEL = 341251.8806 VDWAALS = 229900.3270 EELEC = -2880322.1672 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4614E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 477000 TIME(PS) = 92377.000 TEMP(K) = 318.85 PRESS = 0.0 Etot = -1644222.8289 EKtot = 487761.7387 EPtot = -2131984.5676 BOND = 20401.1078 ANGLE = 54601.7798 DIHED = 76251.8908 1-4 NB = 25258.9365 1-4 EEL = 341255.3174 VDWAALS = 230640.9699 EELEC = -2880394.5698 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4635E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 478000 TIME(PS) = 92378.000 TEMP(K) = 318.74 PRESS = 0.0 Etot = -1644224.1971 EKtot = 487586.7582 EPtot = -2131810.9553 BOND = 20477.7384 ANGLE = 54502.1092 DIHED = 76168.1508 1-4 NB = 25288.7721 1-4 EEL = 341099.2281 VDWAALS = 230009.1059 EELEC = -2879356.0598 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4505E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 479000 TIME(PS) = 92379.000 TEMP(K) = 319.27 PRESS = 0.0 Etot = -1644231.9696 EKtot = 488391.9378 EPtot = -2132623.9075 BOND = 20422.9315 ANGLE = 54378.5975 DIHED = 76229.2740 1-4 NB = 25220.7217 1-4 EEL = 341151.7415 VDWAALS = 230055.5433 EELEC = -2880082.7170 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4816E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 480000 TIME(PS) = 92380.000 TEMP(K) = 319.17 PRESS = 0.0 Etot = -1644232.6323 EKtot = 488250.1219 EPtot = -2132482.7542 BOND = 20406.4336 ANGLE = 54099.9317 DIHED = 76451.4122 1-4 NB = 25304.7978 1-4 EEL = 341005.9872 VDWAALS = 230697.9017 EELEC = -2880449.2183 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4902E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 481000 TIME(PS) = 92381.000 TEMP(K) = 318.69 PRESS = 0.0 Etot = -1644220.7984 EKtot = 487512.8130 EPtot = -2131733.6114 BOND = 20603.9580 ANGLE = 54156.5773 DIHED = 76344.4932 1-4 NB = 25254.9061 1-4 EEL = 341085.8875 VDWAALS = 231175.9331 EELEC = -2880355.3666 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4709E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 482000 TIME(PS) = 92382.000 TEMP(K) = 318.70 PRESS = 0.0 Etot = -1644225.1090 EKtot = 487531.7267 EPtot = -2131756.8357 BOND = 20604.2768 ANGLE = 54429.3851 DIHED = 76037.8619 1-4 NB = 25254.6376 1-4 EEL = 341277.8918 VDWAALS = 230540.1243 EELEC = -2879901.0131 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4852E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 483000 TIME(PS) = 92383.000 TEMP(K) = 319.01 PRESS = 0.0 Etot = -1644228.1297 EKtot = 487999.8332 EPtot = -2132227.9629 BOND = 20544.5110 ANGLE = 54234.7654 DIHED = 75997.9561 1-4 NB = 25260.6989 1-4 EEL = 341560.7129 VDWAALS = 229892.1889 EELEC = -2879718.7962 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4770E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 484000 TIME(PS) = 92384.000 TEMP(K) = 318.84 PRESS = 0.0 Etot = -1644224.4003 EKtot = 487745.7289 EPtot = -2131970.1292 BOND = 20502.5070 ANGLE = 54490.0278 DIHED = 76217.6383 1-4 NB = 25171.2055 1-4 EEL = 340843.3702 VDWAALS = 229782.0294 EELEC = -2878976.9076 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4691E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 485000 TIME(PS) = 92385.000 TEMP(K) = 318.88 PRESS = 0.0 Etot = -1644221.5802 EKtot = 487794.0791 EPtot = -2132015.6593 BOND = 20437.7580 ANGLE = 54190.1962 DIHED = 76181.9174 1-4 NB = 25191.7631 1-4 EEL = 341402.0485 VDWAALS = 229943.9052 EELEC = -2879363.2477 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4586E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 486000 TIME(PS) = 92386.000 TEMP(K) = 318.86 PRESS = 0.0 Etot = -1644225.6001 EKtot = 487771.4163 EPtot = -2131997.0164 BOND = 20395.1708 ANGLE = 54194.5622 DIHED = 76185.5737 1-4 NB = 25346.0218 1-4 EEL = 341370.2560 VDWAALS = 231012.2286 EELEC = -2880500.8295 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4541E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 487000 TIME(PS) = 92387.000 TEMP(K) = 318.76 PRESS = 0.0 Etot = -1644223.4334 EKtot = 487621.5150 EPtot = -2131844.9484 BOND = 20542.9295 ANGLE = 54237.2360 DIHED = 76102.4643 1-4 NB = 25151.1892 1-4 EEL = 341350.1864 VDWAALS = 230077.6963 EELEC = -2879306.6501 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5010E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 488000 TIME(PS) = 92388.000 TEMP(K) = 319.37 PRESS = 0.0 Etot = -1644228.9616 EKtot = 488553.9320 EPtot = -2132782.8936 BOND = 20502.6528 ANGLE = 54338.2116 DIHED = 76186.9843 1-4 NB = 25172.0051 1-4 EEL = 340961.7033 VDWAALS = 231508.8290 EELEC = -2881453.2797 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4607E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 489000 TIME(PS) = 92389.000 TEMP(K) = 318.55 PRESS = 0.0 Etot = -1644225.0796 EKtot = 487294.6522 EPtot = -2131519.7319 BOND = 20513.2263 ANGLE = 54208.1919 DIHED = 76034.8129 1-4 NB = 25226.9185 1-4 EEL = 341228.5191 VDWAALS = 229470.4748 EELEC = -2878201.8754 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4740E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 490000 TIME(PS) = 92390.000 TEMP(K) = 318.83 PRESS = 0.0 Etot = -1644223.6557 EKtot = 487719.6494 EPtot = -2131943.3051 BOND = 20357.9552 ANGLE = 54406.8654 DIHED = 76364.8632 1-4 NB = 25175.5867 1-4 EEL = 341109.4892 VDWAALS = 230435.6266 EELEC = -2879793.6914 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4689E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 491000 TIME(PS) = 92391.000 TEMP(K) = 319.21 PRESS = 0.0 Etot = -1644227.4143 EKtot = 488300.3179 EPtot = -2132527.7323 BOND = 20435.4920 ANGLE = 54183.3386 DIHED = 76090.4269 1-4 NB = 25239.8027 1-4 EEL = 341210.0494 VDWAALS = 229805.0762 EELEC = -2879491.9181 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4693E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 492000 TIME(PS) = 92392.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644222.4011 EKtot = 487425.8099 EPtot = -2131648.2111 BOND = 20501.5690 ANGLE = 54355.9115 DIHED = 76230.6085 1-4 NB = 25106.2560 1-4 EEL = 341269.3603 VDWAALS = 230698.5201 EELEC = -2879810.4365 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4966E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 493000 TIME(PS) = 92393.000 TEMP(K) = 318.53 PRESS = 0.0 Etot = -1644227.7244 EKtot = 487259.6366 EPtot = -2131487.3610 BOND = 20468.7381 ANGLE = 54343.5922 DIHED = 75970.3911 1-4 NB = 25350.5592 1-4 EEL = 341057.7226 VDWAALS = 228790.5403 EELEC = -2877468.9044 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4890E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 494000 TIME(PS) = 92394.000 TEMP(K) = 318.92 PRESS = 0.0 Etot = -1644230.9774 EKtot = 487868.4185 EPtot = -2132099.3959 BOND = 20247.9059 ANGLE = 54470.3201 DIHED = 76286.3849 1-4 NB = 25284.3181 1-4 EEL = 341159.0306 VDWAALS = 230066.5382 EELEC = -2879613.8937 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4486E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 495000 TIME(PS) = 92395.000 TEMP(K) = 319.09 PRESS = 0.0 Etot = -1644228.4528 EKtot = 488117.0388 EPtot = -2132345.4916 BOND = 20423.9170 ANGLE = 54556.9287 DIHED = 76264.7755 1-4 NB = 25290.4762 1-4 EEL = 341150.9445 VDWAALS = 231040.0487 EELEC = -2881072.5823 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4801E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 496000 TIME(PS) = 92396.000 TEMP(K) = 319.41 PRESS = 0.0 Etot = -1644230.5251 EKtot = 488617.6623 EPtot = -2132848.1874 BOND = 20252.0399 ANGLE = 54122.2818 DIHED = 76170.4239 1-4 NB = 25272.3865 1-4 EEL = 341398.4529 VDWAALS = 231266.5039 EELEC = -2881330.2764 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4782E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 497000 TIME(PS) = 92397.000 TEMP(K) = 318.63 PRESS = 0.0 Etot = -1644224.8299 EKtot = 487413.8189 EPtot = -2131638.6489 BOND = 20492.8665 ANGLE = 54040.1987 DIHED = 76256.2967 1-4 NB = 25278.9257 1-4 EEL = 341204.4538 VDWAALS = 230395.6169 EELEC = -2879307.0072 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4419E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 498000 TIME(PS) = 92398.000 TEMP(K) = 318.64 PRESS = 0.0 Etot = -1644226.3422 EKtot = 487433.1447 EPtot = -2131659.4870 BOND = 20479.9101 ANGLE = 54016.0600 DIHED = 76174.7307 1-4 NB = 25310.0885 1-4 EEL = 341250.2051 VDWAALS = 230555.8915 EELEC = -2879446.3729 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5012E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 499000 TIME(PS) = 92399.000 TEMP(K) = 319.38 PRESS = 0.0 Etot = -1644230.2171 EKtot = 488568.3160 EPtot = -2132798.5331 BOND = 20595.3193 ANGLE = 54043.7104 DIHED = 76251.1903 1-4 NB = 25267.4564 1-4 EEL = 340944.4332 VDWAALS = 230763.8314 EELEC = -2880664.4741 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4447E-04 ------------------------------------------------------------------------------ check COM velocity, temp: 0.000000 0.00(Removed) NSTEP = 500000 TIME(PS) = 92400.000 TEMP(K) = 319.42 PRESS = 0.0 Etot = -1644230.4812 EKtot = 488633.4887 EPtot = -2132863.9699 BOND = 20379.5151 ANGLE = 54261.2059 DIHED = 76336.7310 1-4 NB = 25300.6603 1-4 EEL = 341036.8425 VDWAALS = 231447.2504 EELEC = -2881626.1751 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.5024E-04 ------------------------------------------------------------------------------ A V E R A G E S O V E R 500 S T E P S NSTEP = 500000 TIME(PS) = 92400.000 TEMP(K) = 318.93 PRESS = 0.0 Etot = -1644229.9870 EKtot = 487879.8055 EPtot = -2132109.7925 BOND = 20480.9948 ANGLE = 54363.2632 DIHED = 76216.3171 1-4 NB = 25248.2124 1-4 EEL = 341227.9405 VDWAALS = 230585.6811 EELEC = -2880232.2016 EHBOND = 0.0000 RESTRAINT = 0.0000 Ewald error estimate: 0.4750E-04 ------------------------------------------------------------------------------ R M S F L U C T U A T I O N S NSTEP = 500000 TIME(PS) = 92400.000 TEMP(K) = 0.28 PRESS = 0.0 Etot = 3.7903 EKtot = 433.2668 EPtot = 434.3599 BOND = 112.7749 ANGLE = 184.8117 DIHED = 94.8015 1-4 NB = 70.5262 1-4 EEL = 176.2491 VDWAALS = 717.8672 EELEC = 935.8310 EHBOND = 0.0000 RESTRAINT = 0.0000 |E(PBS) = 4.4758 Ewald error estimate: 0.1873E-05 ------------------------------------------------------------------------------ -------------------------------------------------------------------------------- 5. TIMINGS -------------------------------------------------------------------------------- | NonSetup CPU Time in Major Routines, Average for All Tasks: | | Routine Sec % | ------------------------------ | DataDistrib 10690.38 23.92 | Nonbond 31921.82 71.42 | Bond 12.23 0.03 | Angle 94.85 0.21 | Dihedral 389.65 0.87 | Shake 803.64 1.80 | RunMD 785.05 1.76 | Other 0.62 0.00 | ------------------------------ | Total 44698.23 | PME Nonbond Pairlist CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | Set Up Cit 4153.30 9.29 | Build List 1407.92 3.15 | --------------------------------- | Total 5561.22 12.44 | PME Direct Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | NonBonded Calc 16444.03 36.79 | Exclude Masked 475.67 1.06 | Other 1471.56 3.29 | --------------------------------- | Total 18391.27 41.15 | PME Reciprocal Force CPU Time, Average for All Tasks: | | Routine Sec % | --------------------------------- | 1D bspline 502.79 1.12 | Grid Charges 546.69 1.22 | Scalar Sum 1982.33 4.43 | Gradient Sum 944.80 2.11 | FFT 3769.26 8.43 | --------------------------------- | Total 7745.89 17.33 | PME Load Balancing CPU Time, Average for All Tasks: | | Routine Sec % | ------------------------------------ | Atom Reassign 208.46 0.47 | Image Reassign 14.02 0.03 | FFT Reassign 0.58 0.00 | ------------------------------------ | Total 223.06 0.50 | Master Setup CPU time: 5.93 seconds | Master NonSetup CPU time: 46739.02 seconds | Master Total CPU time: 46744.95 seconds 12.98 hours | Master Setup wall time: 6 seconds | Master NonSetup wall time: 46826 seconds | Master Total wall time: 46832 seconds 13.01 hours